From 0fe7b4538c2c20352374991909eb0cad847d4eee Mon Sep 17 00:00:00 2001 From: Bruno Beltran Date: Thu, 3 Sep 2020 13:04:46 -0700 Subject: [PATCH 01/15] API: separate epigenetic marks into own module --- chromo/{Polymer.py => components.py} | 46 ++++++++++++--------------- chromo/{Field.py => fields.py} | 0 chromo/marks.py | 47 ++++++++++++++++++++++++++++ 3 files changed, 67 insertions(+), 26 deletions(-) rename chromo/{Polymer.py => components.py} (91%) rename chromo/{Field.py => fields.py} (100%) create mode 100644 chromo/marks.py diff --git a/chromo/Polymer.py b/chromo/components.py similarity index 91% rename from chromo/Polymer.py rename to chromo/components.py index a75c112..d8c3c51 100644 --- a/chromo/Polymer.py +++ b/chromo/components.py @@ -1,7 +1,8 @@ """ -Polymer class. +Components that will make up our simulation. -Creates a polymer with a defined length and discretization. +Various types of polymers, solvents, and other simulation components should be +defined here. """ from pathlib import Path from enum import Enum @@ -10,28 +11,18 @@ import numpy as np import pandas as pd -from .util import dss_params, combine_repeat - -@dataclasses.dataclass -class Epigenmark: - """Information about the chemical properties of an epigenetic mark.""" - - name: str - bind_energy: float - interaction_energy: float - chemical_potential: float +from . import marks +from .util import dss_params, combine_repeat -class State: +class State(Enum): """Defines the epigenetic state of a given bead for a single mark.""" - pass -class HP1_State(State, Enum): +class HP1_State(State): """HP1 can be bound to none, either, or both nucleosome tails.""" - NONE = 0 LBOUND = 1 RBOUND = 2 @@ -44,7 +35,7 @@ def make_epi_collection(epigenmarks): Parameters ---------- - epigenmarks : Sequence[Epigenmark] + epigenmarks : Sequence[Epigenmark] or Sequence[str] The epigenetic marks to be summarized. Returns @@ -54,7 +45,11 @@ def make_epi_collection(epigenmarks): """ df = pd.DataFrame(columns=['name', 'bind_energy', 'interaction_energy', 'chemical_potential']) + if type(epigenmarks) is str: + epigenmarks = [epigenmarks] # allow the "one mark" case for mark in epigenmarks: + if type(mark) is str: + mark = marks.get_by_name(mark) df = df.append(dataclasses.asdict(mark), ignore_index=True) return df @@ -77,7 +72,7 @@ class Polymer: objects. """ - def __init__(self, name, r, t_3, t_2, epigenmarks, states, + def __init__(self, name, r, *, t_3, t_2, states, epigenmarks, length_per_bead): """ Parameters @@ -90,12 +85,12 @@ def __init__(self, name, r, t_3, t_2, epigenmarks, states, The tangent vector to each bead in global coordinates. t_2 : (N, 3) array_like of float A material normal to each bead in global coordinates. - epigenmarks : (M, ) Sequence[Epigenmark] - Information about the chemical properties of each of the epigenetic - marks being tracked. - states : (N, M) array_like of State + states : (N, M) array_like of int State of each of the M epigenetic marks being tracked for each bead. + epigenmarks : (M, ) Sequence[Epigenmark] or Sequence[str] + Information about the chemical properties of each of the epigenetic + marks being tracked, or the name of the mark to be looked up. length_per_bead : float How many Kuhn lengths of polymer are simulated by each bead. """ @@ -127,8 +122,8 @@ def from_files(cls, *, r=None, t_3=None, t_2=None, marks=None, states=None, return cls(r, t_3, t_2, marks, states, lengths) @classmethod - def straight_line_in_x(cls, name, marks, states, num_beads, - length_per_bead): + def straight_line_in_x(cls, name, *, length_per_bead, marks=None, + states=None): r = np.zeros((num_beads, 3)) r[:, 0] = length_per_bead * np.arange(num_beads) t_3 = np.zeros((num_beads, 3)) @@ -147,8 +142,7 @@ def __repr__(self): def write_repr(self, path): np.savez(path, r=self.r, t_2=self.t_2, t_3=self.t_3, - states=self.states, marks=self.epigenmarks.values, - length_per_bead=self.length_per_bead) + states=self.states, length_per_bead=self.length_per_bead) @classmethod def from_repr(cls, path): diff --git a/chromo/Field.py b/chromo/fields.py similarity index 100% rename from chromo/Field.py rename to chromo/fields.py diff --git a/chromo/marks.py b/chromo/marks.py new file mode 100644 index 0000000..08c47d1 --- /dev/null +++ b/chromo/marks.py @@ -0,0 +1,47 @@ +""" +Modifications to the polymer's chemical state that affect the energy. + +Each simulation type will typically require a particular type of Mark, for +which there will be a class defined here. In addition, for common, physically +derived marks, such as known epigenetic modifications to DNA or +well-characterized modifications to other real polymers, the best-known +parameters for that mark should be documented here, as instances of the +appropriate `.Mark` subclass. +""" + +from dataclasses import dataclass +import inspect +import sys + +@dataclass +class Mark: + """ + In order for our code to work, all marks need a string name. + """ + name: str + +@dataclass +class Epigenmark(Mark): + """Information about the chemical properties of an epigenetic mark.""" + bind_energy: float + interaction_energy: float + chemical_potential: float + +hp1 = Epigenmark('HP1', bind_energy=1, interaction_energy=1, chemical_potential=1) +""" +Heterochromatin Protein 1, binds H3K9me marks. + +For now, we just use filler values for the energies. In the future, this +documentation string should go through the process of explaining exactly how we +arrive at the values that we actually use. +""" + +def get_by_name(name): + all_marks = [obj for name, obj in inspect.getmembers(sys.modules[__name__]) + if isinstance(obj, Mark)] + matching_marks = [mark for mark in all_marks if mark.name == name] + if not matching_marks: + raise ValueError(f"No marks found in {__name__} with name: {name}") + if len(matching_marks) > 1: + raise ValueError(f"More than one mark has the name requested: {name}") + return matching_marks[0] From 2466bbd10f37641720e08136b4332d6ea538a7d9 Mon Sep 17 00:00:00 2001 From: Bruno Beltran Date: Sun, 13 Sep 2020 11:19:48 -0700 Subject: [PATCH 02/15] CODE/REORG: Implement discussion w/. Andy/Joe --- chromo/components.py | 315 +++++++++++++++++++-------------- chromo/fields.py | 211 ++++++++++++++++++---- chromo/marks.py | 50 +++++- chromo/mc/__init__.py | 24 +-- chromo/mc/mc_sim.py | 4 +- chromo/mc/moves.py | 4 +- chromo/util/reproducibility.py | 78 ++++++-- tests/test_components.py | 14 ++ tests/test_fields.py | 49 +++++ 9 files changed, 545 insertions(+), 204 deletions(-) create mode 100644 tests/test_components.py create mode 100644 tests/test_fields.py diff --git a/chromo/components.py b/chromo/components.py index d8c3c51..05161ce 100644 --- a/chromo/components.py +++ b/chromo/components.py @@ -4,56 +4,29 @@ Various types of polymers, solvents, and other simulation components should be defined here. """ -from pathlib import Path from enum import Enum -import dataclasses -import io import numpy as np import pandas as pd -from . import marks -from .util import dss_params, combine_repeat +from .util import dss_params class State(Enum): - """Defines the epigenetic state of a given bead for a single mark.""" + """Defines the chemical state of a given bead for a single mark.""" + pass class HP1_State(State): """HP1 can be bound to none, either, or both nucleosome tails.""" + NONE = 0 LBOUND = 1 RBOUND = 2 BOTH = 3 -def make_epi_collection(epigenmarks): - """ - Takes a sequence of epigenetic marks and returns a summary DataFrame. - - Parameters - ---------- - epigenmarks : Sequence[Epigenmark] or Sequence[str] - The epigenetic marks to be summarized. - - Returns - ------- - pd.DataFrame - Columns are the properties of Epigenmark. - """ - df = pd.DataFrame(columns=['name', 'bind_energy', 'interaction_energy', - 'chemical_potential']) - if type(epigenmarks) is str: - epigenmarks = [epigenmarks] # allow the "one mark" case - for mark in epigenmarks: - if type(mark) is str: - mark = marks.get_by_name(mark) - df = df.append(dataclasses.asdict(mark), ignore_index=True) - return df - - class Polymer: """ The positions and chemical state of a discrete polymer. @@ -72,166 +45,242 @@ class Polymer: objects. """ - def __init__(self, name, r, *, t_3, t_2, states, epigenmarks, - length_per_bead): + _arrays = 'r', 't3', 't2', 'states', 'bead_length' + """Track which arrays will be saved to file.""" + _3d_arrays = 'r', 't3', 't2' + """Track which arrays need to have multi-indexed values (x, y, z).""" + + def __init__(self, name, r, *, bead_length, t3=None, t2=None, + states=None, mark_names=None): """ + Construct a polymer. + Parameters ---------- name : str A name for convenient repr. Should be a valid filename. r : (N, 3) array_like of float The positions of each bead. - t_3 : (N, 3) array_like of float + t3 : (N, 3) array_like of float The tangent vector to each bead in global coordinates. - t_2 : (N, 3) array_like of float + t2 : (N, 3) array_like of float A material normal to each bead in global coordinates. states : (N, M) array_like of int State of each of the M epigenetic marks being tracked for each bead. - epigenmarks : (M, ) Sequence[Epigenmark] or Sequence[str] - Information about the chemical properties of each of the epigenetic - marks being tracked, or the name of the mark to be looked up. - length_per_bead : float - How many Kuhn lengths of polymer are simulated by each bead. + mark_names : (M, ) str or Sequence[str] + The name of each chemical modification tracked in `states`, for + each of tracking which mark is which. + bead_length : float or (N,) array_like of float + The amount of polymer path length between this bead and the next + bead. For now, a constant value is assumed (the first value if an + array is passed). """ self.name = name self.r = r - self.t_3 = t_3 - self.t_2 = t_2 - self.epigenmarks = make_epi_collection(epigenmarks) + self.t3 = t3 + self.t2 = t2 self.states = states - self.length_per_bead = length_per_bead + self.mark_names = mark_names + if states is not None: + # does what atleast_2d(axis=1) should do (but doesn't) + self.states = self.states.reshape(states.shape[0], -1) + num_beads, num_marks = self.states.shape + if num_marks != len(mark_names): + raise ValueError("Each chemical state must be given a name.") + if num_beads != len(self.r): + raise ValueError("Initial epigenetic state of wrong length.") + # first if makes sure len will work in second if + if not issubclass(type(bead_length), np.ndarray): + bead_length = np.atleast_1d(bead_length) + if len(bead_length) == 1: + bead_length = np.broadcast_to(bead_length, (self.num_beads, 1)) + self.bead_length = bead_length # Load the polymer parameters for the conformational energy - self.sim_type, self.eps_bend, self.eps_par, self.eps_perp, \ - self.gamma, self.eta = self._find_parameters(length_per_bead) + # for now, the array-values of bead_length are ignored + self.eps_bend, self.eps_par, self.eps_perp, self.gamma, self.eta \ + = self._find_parameters(self.bead_length[0]) @classmethod - def from_files(cls, *, r=None, t_3=None, t_2=None, marks=None, states=None, - lengths=None): - """ - Instantiate a Polymer from input files. - - Each of the r, t_3, t_2, epigenmarks, states, and length_per_bead - arrays requires a separate input file. - """ - r = pd.read_csv(r, header=None) if r is not None else None - t_3 = pd.read_csv(t_3, header=None) if t_3 is not None else None - t_2 = pd.read_csv(t_2, header=None) if t_2 is not None else None - states = pd.read_csv(states) if states is not None else None - marks = pd.read_csv(r, header=None) if r is not None else None - return cls(r, t_3, t_2, marks, states, lengths) + def from_csv(cls, csv_file): + """Construct Polymer from CSV file.""" + df = pd.read_csv(csv_file) + return cls.from_dataframe(df) @classmethod - def straight_line_in_x(cls, name, *, length_per_bead, marks=None, - states=None): + def straight_line_in_x(cls, name, num_beads, bead_length, **kwargs): + """Construct polymer initialized uniformly along the positve x-axis.""" r = np.zeros((num_beads, 3)) - r[:, 0] = length_per_bead * np.arange(num_beads) - t_3 = np.zeros((num_beads, 3)) - t_3[:, 0] = 1 - t_2 = np.zeros((num_beads, 3)) - t_2[:, 1] = 1 - return cls(name, r, t_3, t_2, marks, states, length_per_bead) - - def write_marks(self, marks_file, **kwargs): - self.epigenmarks.to_csv(marks_file, **kwargs) + r[:, 0] = bead_length * np.arange(num_beads) + t3 = np.zeros((num_beads, 3)) + t3[:, 0] = 1 + t2 = np.zeros((num_beads, 3)) + t2[:, 1] = 1 + return cls(name, r, t3=t3, t2=t2, bead_length=bead_length, **kwargs) + + def to_dataframe(self): + """ + Write canonical CSV representation of the Polymer to file. - def __repr__(self): - s = io.Bytes() - self.write_repr(s) - return s.decode() + The top-level multiindex values for the columns should correspond to + the kwargs, to simplify unpacking the structure (and to make for easy + accessing of the dataframe. + """ + arrays = {name: self.__dict__[name] for name in self._arrays + if self.__dict__[name] is not None} + vector_arrs = {} + regular_arrs = {} + for name, arr in arrays.items(): + if name in self._3d_arrays: + vector_arrs[name] = arr + # special-cased below to get correct epigenmark names + elif name != 'states': + regular_arrs[name] = arr + # first construct the parts of the DataFrame that need a multi-index + # TODO: remove "list" after numpy fixes + # https://github.com/numpy/numpy/issues/17305 + vector_arr = np.concatenate(list(vector_arrs.values()), axis=1) + # vector_arr = np.concatenate(vector_arrs.values(), axis=1) + vector_index = pd.MultiIndex.from_product([vector_arrs.keys(), + ('x', 'y', 'z')]) + vector_df = pd.DataFrame(vector_arr, columns=vector_index) + states_index = pd.MultiIndex.from_tuples( + [('states', name) for name in self.mark_names]) + states_df = pd.DataFrame(self.states, columns=states_index) + df = pd.concat([vector_df, states_df], axis=1) + # now throw in the remaining columns one-by-one + for name, arr in regular_arrs.items(): + df[name] = arr + return df - def write_repr(self, path): - np.savez(path, r=self.r, t_2=self.t_2, t_3=self.t_3, - states=self.states, length_per_bead=self.length_per_bead) + @classmethod + def from_dataframe(cls, df, name=None): + """Construct Polymer object from DataFrame. Inverts `.to_dataframe`.""" + # top-level multiindex values correspond to kwargs + kwnames = np.unique(df.columns.get_level_values(0)) + kwargs = {name: df[name].to_numpy() for name in kwnames} + # extract names of each epigenetic state from multi-index + if 'states' in df: + mark_names = df['states'].columns.to_numpy() + kwargs['mark_names'] = mark_names + return cls(name, **kwargs) @classmethod - def from_repr(cls, path): - npz = np.load(path) - mark_info_arr = npz['marks'] - marks = [Epigenmark(*info) for info in mark_info_arr] - return cls(r=npz['r'], t_3=npz['t_3'], t_2=npz['t_2'], - states=npz['states'], marks=marks, - length_per_bead=npz['length_per_bead']) + def from_file(cls, path, name=None): + """Construct Polymer object from string representation.""" + if name is None: + name = path.name + return cls.from_dataframe( + pd.read_csv(path, header=[0, 1], index_col=0), + name + ) + + def to_csv(self, path): + """Save Polymer object to CSV file as DataFrame.""" + return self.to_dataframe().to_csv(path) + + def to_file(self, path): + """Synonym for *to_csv* to conform to `make_reproducible` spec.""" + return self.to_csv(path) @property def num_marks(self): - return len(self.epigenmarks) + """Return number of states tracked per bead.""" + return self.states.shape[1] @property def num_beads(self): + """Return number of beads in the polymer.""" return self.r.shape[0] def __str__(self): + """Return string representation of the Polymer.""" return f"Polymer<{self.name}, nbeads={self.num_beads}, " \ f"nmarks={self.num_marks}>" @staticmethod def _find_parameters(length_bead): - """Determine the parameters for the elastic forces based on ssWLC with twist.""" - sim_type = "sswlc" + """Look up elastic parameters of ssWLC for each bead_length.""" lp_dna = 53 # Persistence length of DNA in nm - length_dim = length_bead * 0.34 / lp_dna # Non-dimensionalized length per bead - - # Determine the parameter values using linear interpolation of the parameter table - eps_bend = np.interp(length_dim, dss_params[:, 0], dss_params[:, 1]) / length_dim - gamma = np.interp(length_dim, dss_params[:, 0], dss_params[:, 2]) * length_dim * lp_dna - eps_par = np.interp(length_dim, dss_params[:, 0], dss_params[:, 3]) / (length_dim * lp_dna**2) - eps_perp = np.interp(length_dim, dss_params[:, 0], dss_params[:, 4]) / (length_dim * lp_dna**2) - eta = np.interp(length_dim, dss_params[:, 0], dss_params[:, 5]) / lp_dna - - return sim_type, eps_bend, eps_par, eps_perp, gamma, eta - - def compute_dE(self, ind0, indf, r_poly_trial, t3_poly_trial, t2_poly_trial, - states_trial): - """ - Compute change in energy of polymer state from proposed new state. - """ + # Non-dimensionalized length per bead + length_dim = length_bead * 0.34 / lp_dna + + # Determine the parameter values using linear interpolation of the + # parameter table + eps_bend = np.interp(length_dim, dss_params[:, 0], dss_params[:, 1]) \ + / length_dim + gamma = np.interp(length_dim, dss_params[:, 0], dss_params[:, 2]) \ + * length_dim * lp_dna + eps_par = np.interp(length_dim, dss_params[:, 0], dss_params[:, 3]) \ + / (length_dim * lp_dna**2) + eps_perp = np.interp(length_dim, dss_params[:, 0], dss_params[:, 4]) \ + / (length_dim * lp_dna**2) + eta = np.interp(length_dim, dss_params[:, 0], dss_params[:, 5]) \ + / lp_dna + + return eps_bend, eps_par, eps_perp, gamma, eta + + def compute_dE(self, ind0, indf, r_poly_trial, t3_poly_trial, + t2_poly_trial, states_trial): + """Compute change in polymer energy moving to proposed new state.""" delta_energy_poly = 0 # Calculate contribution to polymer energy at the ind0 position if ind0 != 0: delta_r_trial = r_poly_trial[0, :] - self.r[ind0 - 1, :] - delta_r_par_trial = np.dot(delta_r_trial, self.t_3[ind0 - 1, :]) - delta_r_perp_trial = delta_r_trial - delta_r_par_trial * self.t_3[ind0 - 1, :] + delta_r_par_trial = np.dot(delta_r_trial, self.t3[ind0 - 1, :]) + delta_r_perp_trial = delta_r_trial \ + - delta_r_par_trial * self.t3[ind0 - 1, :] delta_r = self.r[ind0, :] - self.r[ind0 - 1, :] - delta_r_par = np.dot(delta_r, self.t_3[ind0 - 1, :]) - delta_r_perp = delta_r - delta_r_par * self.t_3[ind0 - 1, :] + delta_r_par = np.dot(delta_r, self.t3[ind0 - 1, :]) + delta_r_perp = delta_r - delta_r_par * self.t3[ind0 - 1, :] - bend_vec_trial = (t3_poly_trial[0, :] - self.t_3[ind0 - 1, :] - - self.eta * delta_r_perp_trial) - bend_vec = (self.t_3[ind0, :] - self.t_3[ind0 - 1, :] - - self.eta * delta_r_perp) + bend_vec_trial = (t3_poly_trial[0, :] - self.t3[ind0 - 1, :] + - self.eta * delta_r_perp_trial) + bend_vec = (self.t3[ind0, :] - self.t3[ind0 - 1, :] + - self.eta * delta_r_perp) - delta_energy_poly += (0.5 * self.eps_bend * np.dot(bend_vec_trial, bend_vec_trial) - + 0.5 * self.eps_par * (delta_r_par_trial - self.gamma) ** 2 - + 0.5 * self.eps_perp * np.dot(delta_r_perp_trial, delta_r_perp_trial)) - delta_energy_poly -= (0.5 * self.eps_bend * np.dot(bend_vec, bend_vec) - + 0.5 * self.eps_par * (delta_r_par - self.gamma) ** 2 - + 0.5 * self.eps_perp * np.dot(delta_r_perp, delta_r_perp)) + delta_energy_poly += ( + 0.5 * self.eps_bend * np.dot(bend_vec_trial, bend_vec_trial) + + 0.5 * self.eps_par * (delta_r_par_trial - self.gamma) ** 2 + + 0.5 * self.eps_perp * np.dot(delta_r_perp_trial, + delta_r_perp_trial) + ) + delta_energy_poly -= ( + 0.5 * self.eps_bend * np.dot(bend_vec, bend_vec) + + 0.5 * self.eps_par * (delta_r_par - self.gamma) ** 2 + + 0.5 * self.eps_perp * np.dot(delta_r_perp, delta_r_perp) + ) # Calculate contribution to polymer energy at the indf position if indf != self.num_beads: delta_r_trial = self.r[indf, :] - r_poly_trial[indf - ind0 - 1, :] - delta_r_par_trial = np.dot(delta_r_trial, t3_poly_trial[indf - ind0 - 1, :]) - delta_r_perp_trial = delta_r_trial - delta_r_par_trial * t3_poly_trial[indf - ind0 - 1, :] + delta_r_par_trial = np.dot(delta_r_trial, + t3_poly_trial[indf - ind0 - 1, :]) + delta_r_perp_trial = delta_r_trial \ + - delta_r_par_trial * t3_poly_trial[indf - ind0 - 1, :] delta_r = self.r[indf, :] - self.r[indf - 1, :] - delta_r_par = np.dot(delta_r, self.t_3[indf - 1, :]) - delta_r_perp = delta_r - delta_r_par * self.t_3[indf - 1, :] + delta_r_par = np.dot(delta_r, self.t3[indf - 1, :]) + delta_r_perp = delta_r - delta_r_par * self.t3[indf - 1, :] - bend_vec_trial = (self.t_3[indf, :] - t3_poly_trial[indf - ind0 - 1, :] - - self.eta * delta_r_perp_trial) - bend_vec = (self.t_3[indf, :] - self.t_3[indf - 1, :] + bend_vec_trial = (self.t3[indf, :] + - t3_poly_trial[indf - ind0 - 1, :] + - self.eta * delta_r_perp_trial) + bend_vec = (self.t3[indf, :] - self.t3[indf - 1, :] - self.eta * delta_r_perp) - delta_energy_poly += (0.5 * self.eps_bend * np.dot(bend_vec_trial, bend_vec_trial) - + 0.5 * self.eps_par * (delta_r_par_trial - self.gamma) ** 2 - + 0.5 * self.eps_perp * np.dot(delta_r_perp_trial, delta_r_perp_trial)) - delta_energy_poly -= (0.5 * self.eps_bend * np.dot(bend_vec, bend_vec) - + 0.5 * self.eps_par * (delta_r_par - self.gamma) ** 2 - + 0.5 * self.eps_perp * np.dot(delta_r_perp, delta_r_perp)) + delta_energy_poly += ( + 0.5 * self.eps_bend * np.dot(bend_vec_trial, bend_vec_trial) + + 0.5 * self.eps_par * (delta_r_par_trial - self.gamma) ** 2 + + 0.5 * self.eps_perp * np.dot(delta_r_perp_trial, + delta_r_perp_trial) + ) + delta_energy_poly -= ( + 0.5 * self.eps_bend * np.dot(bend_vec, bend_vec) + + 0.5 * self.eps_par * (delta_r_par - self.gamma) ** 2 + + 0.5 * self.eps_perp * np.dot(delta_r_perp, delta_r_perp) + ) return delta_energy_poly - - diff --git a/chromo/fields.py b/chromo/fields.py index d027e0e..1ddaa12 100644 --- a/chromo/fields.py +++ b/chromo/fields.py @@ -1,12 +1,12 @@ """ -Field class +Fields discretize space to efficiently track changes in Mark energy. Creates a field object that contains parameters for the field calculations and functions to generate the densities - """ - import numpy as np +import pandas as pd + from .util import combine_repeat @@ -16,10 +16,21 @@ class FieldBase: Must be subclassed to be useful. """ + + _field_descriptors = [] + + @property + def name(self): + """For now, there's only one field per sim, so classname works.""" + return self.__class__.__name__ + def __init__(self): + """Construct a field holding no Polymers, tracking no Marks.""" self.polymers = [] + self.marks = pd.DataFrame() def __str__(self): + """Print representation of empty field.""" return "Field<>" def __contains__(self, poly): @@ -62,9 +73,80 @@ def compute_dE(self, poly, ind0, indf, r, t3, t2, states): pass +class Reconstructor: + """ + Defer construction of `Field` until after `Polymer`/`Mark` instances. + + Constructs a kwargs object that can be re-passed to the appropriate `Field` + constructor when they become available. + """ + + def __init__(self, cls, **kwargs): + """Construct our Reconstructor.""" + self.field_constructor = cls + self.kwargs = kwargs + + def finalize(self, polymers, marks): + """Finish construction of appropriate `Field` object.""" + return self.field_constructor(polymers=polymers, marks=marks, + **self.kwargs) + + @classmethod + def from_file(cls, path): + """Assume class name is encoded in file name.""" + constructor = globals()[path.name] + # read info as a series + kwargs = pd.read_csv(path).iloc[0].to_dict() + return cls(constructor, **kwargs) + + def __call__(self, polymers, marks): + """Synonym for `Reconstructor.finalize`.""" + return self.finalize(polymers, marks) + + class UniformDensityField(FieldBase): - def __init__(self, polymers, x_width, nx, y_width, ny, z_width, nz): + """ + Rectilinear discretization of a rectangular box. + + Computes field energies at the corners of each box. The bead in each box + contributes "mass" to each vertex linearly based on its position in the + box. This is much more stable numerically than just using the boxes as + "bins" as would be done in a e.g. finite-differences discretization. + """ + + _field_descriptors = ['x_width', 'nx', 'y_width', 'ny', 'z_width', 'nz'] + + def __init__(self, polymers, marks, x_width, nx, y_width, ny, z_width, + nz): + """ + Construct a UniformDensityField. + + Parameters + ---------- + polymers : Sequence[Polymer] + Name of (or object representing) each polymer in the field. + marks : pd.DataFrame + Output of `chromo.marks.make_mark_collection` for the `Mark`s to be + used. + x_width : float + Width of the box containing the field in the x-direction. + nx : int + Number of bins in the x-direction. + y_width : float + Width of the box containing the field in the y-direction. + ny : int + Number of bins in the y-direction. + z_width : float + Width of the box containing the field in the z-direction. + nz : int + Number of bins in the z-direction. + """ self.polymers = polymers + self.marks = marks + for poly in polymers: + if poly.num_marks != len(marks): + raise NotImplementedError("For now, all polymers must use all" + " of the same marks.") self.x_width = x_width self.y_width = y_width self.z_width = z_width @@ -78,18 +160,58 @@ def __init__(self, polymers, x_width, nx, y_width, ny, z_width, nz): self.vol_bin = x_width * y_width * z_width / self.n_bins self.bin_index = UniformDensityField._get_corner_bin_index( self.nx, self.ny, self.nz) - num_epigenmarks = np.array([len(p.epigenmarks) for p in polymers]) - if np.any(num_epigenmarks != num_epigenmarks[0]): - raise ValueError("All Polymers must have the same number of " - "epigenetic marks for now.") # one column of density for each state and one for the actual bead # density of the polymer - self.density = np.zeros((self.n_bins, num_epigenmarks[0] + 1), 'd') + self.num_marks = len(marks) + self.density = np.zeros((self.n_bins, self.num_marks + 1), 'd') self._recompute_field() # initialize the density field + def to_file(self, path): + """Save Field description and Polymer/Mark names to CSV as Series.""" + rows = {name: self.__dict__[name] for name in self._field_descriptors} + for i, polymer in enumerate(self.polymers): + rows[polymer.name] = 'polymer' + for i, mark in self.marks.iterrows(): + # careful! mark.name is the Series.name attribute + rows[mark['name']] = 'mark' + # prints just key,value for each key in rows + return pd.Series(rows).to_csv(path, header=None) + + @classmethod + def from_file(cls, path, polymers, marks): + """Recover field saved with `.to_file`. Requires Poly/Mark inputs.""" + # the 0th column will be the index, the 1th column holds the data... + field_series = pd.read_csv(path, header=None, index_col=0)[1] + kwargs = pd.to_numeric(field_series[cls._field_descriptors]).to_dict() + polymer_names = field_series[field_series == 'polymer'].index.values + mark_names = field_series[field_series == 'mark'].index.values + + err_prefix = f"Tried to instantiate class:{cls} from file:{path} with " + if len(polymers) != len(polymer_names): + raise ValueError(err_prefix + f"{len(polymers)} polymers, but " + f" there are {len(polymer_names)} listed.") + for polymer in polymers: + if polymer.name not in polymer_names: + raise ValueError(err_prefix + f"polymer:{polymer.name}, but " + " this polymer was not present in file.") + if len(marks) != len(mark_names): + raise ValueError(err_prefix + f"{len(marks)} marks, but " + f" there are {len(mark_names)} listed.") + for i, mark in marks.iterrows(): + if mark['name'] not in mark_names: + raise ValueError(err_prefix + f"mark:{mark}, but " + " this mark was not present in file.") + + return cls(polymers=polymers, marks=marks, **kwargs) + @staticmethod def _get_corner_bin_index(nx, ny, nz): - """Setup the index array for density bins corners.""" + """ + Set up the index array for density bins corners. + + TODO: this should just be a higher-dimensional array to avoid having to + do any of this math. + """ bin_index = np.zeros((nx * ny * nz, 8), 'd') count = 0 for index_z in range(nz): @@ -121,9 +243,10 @@ def _get_corner_bin_index(nx, ny, nz): return bin_index def __str__(self): + """Print summary of the UniformDensityField.""" n_poly = len(self.polymers) - return "UniformRectField" + return f"UniformDensityField" def _recompute_field(self, check_consistency=False): new_density = self.density.copy() @@ -138,49 +261,63 @@ def _recompute_field(self, check_consistency=False): " bug in this code.") def compute_dE(self, poly, ind0, indf, r, t3, t2, states): + """ + Compute change in energy based on proposed new polymer location. + + Requires the polymer to be moved in order to compare to old state. + """ # even if the move does not change the states, we cannot ignore them # because they're needed to compute the energy at any point along the # polymer if states is None: states = poly.states density_poly, index_xyz = self._calc_density( - poly.r[ind0:indf, :], poly.states, ind0, indf) - density_poly_trial, index_xyz_trial = self._calc_density(r, states, ind0, indf) - delta_density_poly_total = np.concatenate((density_poly_trial, -density_poly)) - delta_index_xyz_total = np.concatenate((index_xyz_trial, index_xyz)).astype(int) - delta_density, delta_index_xyz = combine_repeat(delta_density_poly_total, delta_index_xyz_total) - - delta_energy_epigen = 0 - for i, (_, epi_info) in enumerate(poly.epigenmarks.iterrows()): - delta_energy_epigen += 0.5 * epi_info.interaction_energy * np.sum( - (delta_density[:, i + 1] + self.density[delta_index_xyz, i + 1]) ** 2 - - self.density[delta_index_xyz, i + 1] ** 2) - return delta_energy_epigen + poly.r[ind0:indf, :], poly.states, ind0, indf) + density_poly_trial, index_xyz_trial = self._calc_density( + r, states, ind0, indf) + delta_density_poly_total = np.concatenate(( + density_poly_trial, -density_poly)) + delta_index_xyz_total = np.concatenate( + (index_xyz_trial, index_xyz)).astype(int) + delta_density, delta_index_xyz = combine_repeat( + delta_density_poly_total, delta_index_xyz_total) + + dE_marks = 0 + for i, (_, mark_info) in enumerate(self.marks.iterrows()): + dE_marks += 0.5 * mark_info.interaction_energy * np.sum( + ( + delta_density[:, i + 1] + + self.density[delta_index_xyz, i + 1] + ) ** 2 + - self.density[delta_index_xyz, i + 1] ** 2 + ) + return dE_marks def _calc_density(self, r_poly, states, ind0, indf): - num_epigenmark = states.shape[1] + num_marks = states.shape[1] # Find the (0,0,0) bins for the beads and the associated weights - x_poly_box = (r_poly[:, 0] - 0.5 * self.dx - - self.x_width * np.floor((r_poly[:, 0] - 0.5 * self.dx) / self.x_width)) + x_poly_box = (r_poly[:, 0] - 0.5 * self.dx - self.x_width * np.floor( + (r_poly[:, 0] - 0.5 * self.dx) / self.x_width)) index_x = np.floor(self.nx * x_poly_box / self.x_width).astype(int) weight_x = 1 - (x_poly_box / self.dx - index_x) - y_poly_box = (r_poly[:, 1] - 0.5 * self.dy - - self.y_width * np.floor((r_poly[:, 1] - 0.5 * self.dy) / self.y_width)) + y_poly_box = (r_poly[:, 1] - 0.5 * self.dy - self.y_width * np.floor( + (r_poly[:, 1] - 0.5 * self.dy) / self.y_width)) index_y = np.floor(self.ny * y_poly_box / self.y_width).astype(int) weight_y = 1 - (y_poly_box / self.dy - index_y) - z_poly_box = (r_poly[:, 2] - 0.5 * self.dz - - self.z_width * np.floor((r_poly[:, 2] - 0.5 * self.dz) / self.z_width)) + z_poly_box = (r_poly[:, 2] - 0.5 * self.dz - self.z_width * np.floor( + (r_poly[:, 2] - 0.5 * self.dz) / self.z_width)) index_z = np.floor(self.nz * z_poly_box / self.z_width).astype(int) weight_z = 1 - (z_poly_box / self.dz - index_z) - index_x0y0z0 = index_x + self.nx * index_y + self.nx * self.ny * index_z + index_x0y0z0 = index_x + self.nx*index_y + self.nx*self.ny*index_z # Generate the weight array for all of the bins containing the beads + #TODO if you clean this up, please use append instead weight = weight_x * weight_y * weight_z weight = np.concatenate((weight, (1 - weight_x) * weight_y * weight_z)) weight = np.concatenate((weight, weight_x * (1 - weight_y) * weight_z)) @@ -190,6 +327,7 @@ def _calc_density(self, r_poly, states, ind0, indf): weight = np.concatenate((weight, weight_x * (1 - weight_y) * (1 - weight_z))) weight = np.concatenate((weight, (1 - weight_x) * (1 - weight_y) * (1 - weight_z))) + #TODO this can be done in one line index_xyz_total = index_x0y0z0 index_xyz_total = np.concatenate((index_xyz_total, self.bin_index[index_x0y0z0, 1])).astype(int) index_xyz_total = np.concatenate((index_xyz_total, self.bin_index[index_x0y0z0, 2])).astype(int) @@ -199,14 +337,15 @@ def _calc_density(self, r_poly, states, ind0, indf): index_xyz_total = np.concatenate((index_xyz_total, self.bin_index[index_x0y0z0, 6])).astype(int) index_xyz_total = np.concatenate((index_xyz_total, self.bin_index[index_x0y0z0, 7])).astype(int) - density_total = np.zeros((8 * (indf - ind0), num_epigenmark + 1), 'd') + density_total = np.zeros((8 * (indf - ind0), num_marks + 1), 'd') density_total[:, 0] = weight - for ind_epigen in range(num_epigenmark): + for ind_mark in range(num_marks): for ind_corner in range(8): ind_corner0 = ind_corner * (indf - ind0) ind_cornerf = ind_corner0 + indf - ind0 - density_total[ind_corner0:ind_cornerf, ind_epigen + 1] = \ - weight[ind_corner0:ind_cornerf] * states[ind0:indf, ind_epigen] + density_total[ind_corner0:ind_cornerf, ind_mark + 1] = \ + weight[ind_corner0:ind_cornerf] \ + * states[ind0:indf, ind_mark] # Combine repeat entries in the density array density, index_xyz = combine_repeat(density_total, index_xyz_total) diff --git a/chromo/marks.py b/chromo/marks.py index 08c47d1..25c583f 100644 --- a/chromo/marks.py +++ b/chromo/marks.py @@ -9,25 +9,31 @@ appropriate `.Mark` subclass. """ -from dataclasses import dataclass +import dataclasses import inspect import sys -@dataclass +import pandas as pd + + +@dataclasses.dataclass class Mark: - """ - In order for our code to work, all marks need a string name. - """ + """In order for our code to work, all marks need a string name.""" + name: str -@dataclass + +@dataclasses.dataclass class Epigenmark(Mark): """Information about the chemical properties of an epigenetic mark.""" + bind_energy: float interaction_energy: float chemical_potential: float -hp1 = Epigenmark('HP1', bind_energy=1, interaction_energy=1, chemical_potential=1) + +hp1 = Epigenmark('HP1', bind_energy=1, interaction_energy=1, + chemical_potential=1) """ Heterochromatin Protein 1, binds H3K9me marks. @@ -36,7 +42,9 @@ class Epigenmark(Mark): arrive at the values that we actually use. """ + def get_by_name(name): + """Look up saved mark by name.""" all_marks = [obj for name, obj in inspect.getmembers(sys.modules[__name__]) if isinstance(obj, Mark)] matching_marks = [mark for mark in all_marks if mark.name == name] @@ -45,3 +53,31 @@ def get_by_name(name): if len(matching_marks) > 1: raise ValueError(f"More than one mark has the name requested: {name}") return matching_marks[0] + + +def make_mark_collection(marks): + """ + Construct summary DataFrame from sequence of marks. + + Parameters + ---------- + marks : Mark or str or Sequence[Mark] or Sequence[str] + The marks to be summarized by the DataFrame. + + Returns + ------- + pd.DataFrame + Columns are the properties of each Mark. + """ + df = pd.DataFrame(columns=['name', 'bind_energy', 'interaction_energy', + 'chemical_potential']) + if marks is None: + return None + input_type = type(marks) + if input_type is str or issubclass(input_type, Mark): + marks = [marks] # allow the "one mark" case + for mark in marks: + if type(mark) is str: + mark = get_by_name(mark) + df = df.append(dataclasses.asdict(mark), ignore_index=True) + return df diff --git a/chromo/mc/__init__.py b/chromo/mc/__init__.py index 407ac78..366d15a 100644 --- a/chromo/mc/__init__.py +++ b/chromo/mc/__init__.py @@ -1,14 +1,15 @@ """Monte Carlo simulations of a discrete wormlike chain.""" from pathlib import Path - -import numpy as np +import warnings from .mc_sim import mc_sim from .moves import all_moves +from ..util.reproducibility import make_reproducible -def polymer_in_field(polymers, epigenmarks, field, num_mc_steps, num_save_mc, - mc_moves=None, output_dir='.'): +@make_reproducible +def polymer_in_field(polymers, marks, field, num_save_mc, num_saves, + mc_moves=None, random_seed=0, output_dir='.'): """ Monte Carlo simulation of a tssWLC in a field. @@ -18,10 +19,10 @@ def polymer_in_field(polymers, epigenmarks, field, num_mc_steps, num_save_mc, Parameters ---------- polymers : Sequence[Polymer] - The polymers to be simulated. Epigenetic marks, discretization, and - other parameters should be specified before input. - epigenmarks : Sequence[Epigenmark] - DEPRECATED. Should be integrated into the "Polymer" class. + The polymers to be simulated. + epigenmarks : `pd.DataFrame` + Output of `chromo.marks.make_mark_collection`. Summarizes the energetic + properties of each chemical modification. field : Field The discretization of space in which to simulate the polymers. num_save_mc : int @@ -31,11 +32,12 @@ def polymer_in_field(polymers, epigenmarks, field, num_mc_steps, num_save_mc, output_dir : Optional[Path], default: '.' Directory in which to save the simulation output. """ + warnings.warn("The random seed is currently ignored.", UserWarning) if mc_moves is None: mc_moves = all_moves # Perform Monte Carlo simulation for each save file - for mc_count in range(num_save_mc): - mc_sim(polymers, epigenmarks, num_mc_steps, mc_moves, field) + for mc_count in range(num_saves): + mc_sim(polymers, marks, num_save_mc, mc_moves, field) for poly in polymers: - poly.write_repr(output_dir / Path(f"{poly.name}-{mc_count}.npz")) + poly.to_csv(output_dir / Path(f"{poly.name}-{mc_count}.csv")) print("Save point " + str(mc_count) + " completed") diff --git a/chromo/mc/mc_sim.py b/chromo/mc/mc_sim.py index 2dafdb7..e4a06b5 100644 --- a/chromo/mc/mc_sim.py +++ b/chromo/mc/mc_sim.py @@ -23,7 +23,7 @@ def mc_step(adaptible_move, poly, epigenmarks, field): if np.random.rand() < np.exp(-dE): adaptible_move.accept() poly.r[ind0:indf, :] = r - poly.t_3[ind0:indf, :] = t3 - poly.t_2[ind0:indf, :] = t2 + poly.t3[ind0:indf, :] = t3 + poly.t2[ind0:indf, :] = t2 poly.states[ind0:indf, :] = states return diff --git a/chromo/mc/moves.py b/chromo/mc/moves.py index 6290ef3..d510c02 100644 --- a/chromo/mc/moves.py +++ b/chromo/mc/moves.py @@ -95,7 +95,7 @@ def crank_shaft_move(polymer, amp_move, amp_bead): rot_angle = amp_move * (np.random.rand() - 0.5) if ind0 == (indf + 1): - delta_t3 = polymer.t_3[ind0, :] + delta_t3 = polymer.t3[ind0, :] else: delta_t3 = polymer.r[indf - 1, :] - polymer.r[ind0, :] delta_t3 /= np.linalg.norm(delta_t3) @@ -129,7 +129,7 @@ def crank_shaft_move(polymer, amp_move, amp_bead): t3_poly_trial = np.zeros((indf - ind0, 3), 'd') for i_bead in range(ind0, indf): r_poly_trial[i_bead - ind0, :] = rot_vector + np.matmul(rot_matrix, polymer.r[i_bead, :]) - t3_poly_trial[i_bead - ind0, :] = np.matmul(rot_matrix, polymer.t_3[i_bead, :]) + t3_poly_trial[i_bead - ind0, :] = np.matmul(rot_matrix, polymer.t3[i_bead, :]) return ind0, indf, r_poly_trial, t3_poly_trial, None, None all_moves = [MCAdapter(move) for move in [crank_shaft_move]] diff --git a/chromo/util/reproducibility.py b/chromo/util/reproducibility.py index 14ed934..be45289 100644 --- a/chromo/util/reproducibility.py +++ b/chromo/util/reproducibility.py @@ -16,8 +16,10 @@ """ from pathlib import Path import inspect +import collections import pandas as pd +import numpy as np # get version number (includes commit hash) from versioneer from .._version import get_versions @@ -37,9 +39,11 @@ def make_reproducible(sim): f""" Decorator for automagically making simulations reproducible. - Requires every input to the function to have a __repr__ that is actually - useful, and that the wrapped function has a keyword argument with name - {output_dir_param_name}. Also requires you to pass a "random_seed" kwarg. + Requires every non-builtin input to the function to implement a + ``.to_file`` method and a ``.name`` attribute. These will be used to save + the state of the simulation's input to the output folder. The wrapped + function must have a keyword argument with name {output_dir_param_name}. + Also requires you to pass a "random_seed" kwarg. The versioneer version (including a commit hash if necessary), the date/time, a unique folder name where the simulation inputs and output will @@ -73,11 +77,11 @@ def make_reproducible(sim): ├── paramN └── (Any output of simulator goes here) """ - params = inspect.signature(sim) + params = inspect.signature(sim).parameters if "random_seed" not in params: raise ValueError("Requires the random seed to be passed in explicitly," - " even if the random generator is passed to the " - "function as well.") + " even if the random generator is passed to the" + " function as well.") if output_dir_param_name not in params: raise ValueError(f"Could not wrap simulation function: {sim}\n" f"Missing required kwarg: {output_dir_param_name}.") @@ -95,14 +99,21 @@ def wrapper(*args, **kwargs): kwargs[output_dir_param_name] = output_subfolder # get the inputs that can be simply saved in our CSV file simple_params, hard_params = split_builtin_params(sim, *args, **kwargs) + # add the extra outputs that we promise users + simple_params['version'] = __version__ + simple_params['start_time'] = pd.Timestamp.now() # append to the CSV file, unless it doesn't exist - # TODO make thread-safe - sim_tracker = output_subfolder / sim_tracker_name + sim_tracker = outdir / sim_tracker_name + # TODO make writing header thread-safe header = not sim_tracker.exists() simple_params = pd.DataFrame(pd.Series(simple_params)).T simple_params.to_csv(sim_tracker, header=header, index=False, mode='a') - # TODO add support for non-simple params - return sim(*args, **kwargs) + # the remaining parameters should implement `.to_file`/`.from_file`. + to_file_params(hard_params, output_subfolder) + sim_out = sim(*args, **kwargs) + with open(output_subfolder / Path('__completion_timestamp__')) as f: + f.write(str(pd.Timestamp.now())) + return sim_out return wrapper @@ -111,8 +122,15 @@ def wrapper(*args, **kwargs): # builtin_types = tuple(getattr(builtins, t) for t in dir(builtins) # if isinstance(getattr(builtins, t), type)) builtin_types = [bool, bytes, bytearray, complex, float, int, str] -# the additional types are not allowed by default because they make loading in -# the CSV a little trickier +""" +Types to be saved as CSV entries by default. + +These are basically just the built-ins that permit simple save/load cycling via +CSV entries with Pandas. Some extras are included in the split_builtin_params +function itself. Please see that code for a full description. +""" +# these additional types are not allowed by default because they make loading +# in the CSV a little trickier # ..., frozenset, tuple] @@ -121,7 +139,8 @@ def split_builtin_params(sim, *args, **kwargs): builtin_args = {} non_builtin = {} for arg_name, value in sig.arguments.items(): - if type(value) in builtin_types: + dtype = type(value) + if dtype in builtin_types or issubclass(dtype, Path): builtin_args[arg_name] = value else: non_builtin[arg_name] = value @@ -157,3 +176,36 @@ def get_unique_subfolder(root): except: i += 1 return folder_name + + +def to_file_params(non_builtins_kwargs, folder, suffix=''): + """ + Call ``.to_file`` for each parameter, handling sequences. + + Parameters + ---------- + non_builtins_kwargs : Dict[str, RoundTrippable] + A RoundTrippable must implement the + ``.name``/``.to_file``/``.from_file`` interface, or be a standard type, + such as a numpy array or a DataFrame. + folder : Path + The folder to save the output to. + """ + for arg_name, value in non_builtins_kwargs.items(): + dtype = type(value) + if isinstance(value, collections.Sequence): + for i, data in enumerate(value): + to_file_params({arg_name: data}, folder, str(i)) + elif hasattr(value, 'to_file'): + value.to_file(folder / Path(value.name + suffix)) + elif issubclass(dtype, pd.DataFrame) or issubclass(dtype, pd.Series): + value.to_csv(folder / Path(arg_name + suffix)) + elif issubclass(dtype, np.ndarray): + np.savetxt(folder / Path(arg_name + suffix), value) + else: + raise ValueError(f"Argument not understood: {arg_name}={value}.\n" + "This simulation cannot be made reproducible.\n" + f"Please implement `.to_file` for type: {dtype}.") + + + diff --git a/tests/test_components.py b/tests/test_components.py new file mode 100644 index 0000000..2ce3d56 --- /dev/null +++ b/tests/test_components.py @@ -0,0 +1,14 @@ +from io import StringIO + +from pandas.testing import assert_frame_equal +import numpy as np + +from chromo.components import Polymer + + +def test_polymer_saving(): + p = Polymer.straight_line_in_x('Chr-1', 10, 1, states=np.zeros((10,)), + mark_names=['HP1']) + df = p.from_file(StringIO(p.to_file(None)), 'Chr-1').to_dataframe() + df_pre_round_trip = p.to_dataframe() + assert_frame_equal(df, df_pre_round_trip) diff --git a/tests/test_fields.py b/tests/test_fields.py new file mode 100644 index 0000000..04b39aa --- /dev/null +++ b/tests/test_fields.py @@ -0,0 +1,49 @@ +from io import StringIO + +import numpy as np +import pandas as pd +import pytest + +from chromo.components import Polymer +from chromo.fields import UniformDensityField +import chromo.marks + + +def test_uniform_density_field_roundtrip(): + marks = [chromo.marks.get_by_name('HP1')] + marks = chromo.marks.make_mark_collection(marks) + + p = Polymer.straight_line_in_x('Chr-1', 10, 1, states=np.zeros((10,)), + mark_names=['HP1']) + + udf = UniformDensityField([p], marks, 10, 20, 30, 40, 50, 60) + udf_round_trip = UniformDensityField.from_file( + StringIO(udf.to_file(None)), [p], marks + ) + assert udf == udf_round_trip + + # ensure the code errors if the wrong number of polymers or marks is passed + with pytest.raises(ValueError): + UniformDensityField.from_file( + StringIO(udf.to_file(None)), [], marks + ) + with pytest.raises(ValueError): + UniformDensityField.from_file( + StringIO(udf.to_file(None)), [p, p], marks + ) + with pytest.raises(ValueError): + UniformDensityField.from_file( + StringIO(udf.to_file(None)), [p], pd.concat([marks, marks]) + ) + + # should also error if the poly/mark has the wrong name + with pytest.raises(ValueError): + p.name = 'different' + UniformDensityField.from_file( + StringIO(udf.to_file(None)), [p], marks + ) + with pytest.raises(ValueError): + marks.loc[0, 'name'] = 'different' + UniformDensityField.from_file( + StringIO(udf.to_file(None)), [p], marks + ) From e86bbbf6091293c941c61ae4014ea2a8239e5714 Mon Sep 17 00:00:00 2001 From: Bruno Beltran Date: Sun, 13 Sep 2020 11:47:22 -0700 Subject: [PATCH 03/15] DOCS/EXAMPLE: an simpler mc simulation example --- chromo/mc/__init__.py | 32 ++++- chromo/util/reproducibility.py | 8 +- doc/source/mc.ipynb | 211 +++++++++++++++++++++++++++++++++ 3 files changed, 245 insertions(+), 6 deletions(-) create mode 100644 doc/source/mc.ipynb diff --git a/chromo/mc/__init__.py b/chromo/mc/__init__.py index 366d15a..8f1af93 100644 --- a/chromo/mc/__init__.py +++ b/chromo/mc/__init__.py @@ -2,19 +2,42 @@ from pathlib import Path import warnings +import numpy as np + from .mc_sim import mc_sim from .moves import all_moves from ..util.reproducibility import make_reproducible +from ..components import Polymer +from ..marks import get_by_name, make_mark_collection +from ..fields import UniformDensityField @make_reproducible -def polymer_in_field(polymers, marks, field, num_save_mc, num_saves, - mc_moves=None, random_seed=0, output_dir='.'): +def simple_mc(num_polymers, num_beads, bead_length, num_marks, num_save_mc, + num_saves, x_width, nx, y_width, ny, z_width, nz, random_seed=0, + output_dir='.'): + polymers = [ + Polymer.straight_line_in_x( + f'Polymer-{i}', num_beads, bead_length, + states=np.zeros((num_beads, num_marks)), + mark_names=num_marks*['HP1'] + ) for i in range(num_polymers) + ] + marks = [get_by_name('HP1') for i in range(num_marks)] + marks = make_mark_collection(marks) + field = UniformDensityField(polymers, marks, x_width, nx, y_width, ny, + z_width, nz) + return _polymer_in_field(polymers, marks, field, num_save_mc, num_saves, + random_seed=random_seed, output_dir=output_dir) + + +def _polymer_in_field(polymers, marks, field, num_save_mc, num_saves, + mc_moves=None, random_seed=0, output_dir='.'): """ Monte Carlo simulation of a tssWLC in a field. This example code can be used to understand how to call the codebase, or - run directly for simple simulations. See the documentation for the + run directly for simple simulations. Parameters ---------- @@ -41,3 +64,6 @@ def polymer_in_field(polymers, marks, field, num_save_mc, num_saves, for poly in polymers: poly.to_csv(output_dir / Path(f"{poly.name}-{mc_count}.csv")) print("Save point " + str(mc_count) + " completed") + + +polymer_in_field = make_reproducible(_polymer_in_field) diff --git a/chromo/util/reproducibility.py b/chromo/util/reproducibility.py index be45289..adb30ba 100644 --- a/chromo/util/reproducibility.py +++ b/chromo/util/reproducibility.py @@ -94,8 +94,10 @@ def wrapper(*args, **kwargs): "no default value can be found.") kwargs[output_dir_param_name] = outdir_param.default # get a new folder to save simulation into in a thread-safe way - outdir = kwargs[output_dir_param_name] - output_subfolder = get_unique_subfolder(Path(outdir)/sim_folder_prefix) + outdir = Path(kwargs[output_dir_param_name]) + # make the requested base output folder first if it doesn't exist tho.. + outdir.mkdir(parents=True, exist_ok=True) + output_subfolder = get_unique_subfolder(outdir / sim_folder_prefix) kwargs[output_dir_param_name] = output_subfolder # get the inputs that can be simply saved in our CSV file simple_params, hard_params = split_builtin_params(sim, *args, **kwargs) @@ -111,7 +113,7 @@ def wrapper(*args, **kwargs): # the remaining parameters should implement `.to_file`/`.from_file`. to_file_params(hard_params, output_subfolder) sim_out = sim(*args, **kwargs) - with open(output_subfolder / Path('__completion_timestamp__')) as f: + with open(output_subfolder / Path('__completion_time__'), 'w') as f: f.write(str(pd.Timestamp.now())) return sim_out return wrapper diff --git a/doc/source/mc.ipynb b/doc/source/mc.ipynb new file mode 100644 index 0000000..72442f2 --- /dev/null +++ b/doc/source/mc.ipynb @@ -0,0 +1,211 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# How to use MC simulation" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "The main entry point for MC simulation in the current code base is currently found in `chromo.mc.polymer_in_field`. This file shows the basic usage of that function." + ] + }, + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "import importlib\n", + "from io import StringIO\n", + "\n", + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "import chromo\n", + "import chromo.mc as mc\n", + "from chromo.components import Polymer\n", + "import chromo.marks\n", + "from chromo.fields import UniformDensityField" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "First specify what epigenetic marks should be used." + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "epimarks = [chromo.marks.get_by_name('HP1')]\n", + "#or just e.g. epimarks = [chromo.marks.hp1]\n", + "# making it a list is optional since there's only one element" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "[Epigenmark(name='HP1', bind_energy=1, interaction_energy=1, chemical_potential=1)]" + ] + }, + "execution_count": 3, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "epimarks" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "They are expected in a DataFrame format." + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "marks = chromo.marks.make_mark_collection(epimarks)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Now specify the initial state of the polymer(s). We will use just one here." + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "metadata": {}, + "outputs": [], + "source": [ + "p = Polymer.straight_line_in_x('Chr-1', 10, 1, states=np.zeros((10,)), mark_names=['HP1'])" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Finally create a field object to contain the polymers." + ] + }, + { + "cell_type": "code", + "execution_count": 6, + "metadata": {}, + "outputs": [], + "source": [ + "udf = UniformDensityField([p], marks, 10, 20, 30, 40, 50, 60)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "As per the docs of `chromo.util.reproducibility.make_reproducible`, check the `simulations.csv` file in the requested output folder (i.e. `{current working directory of this Notebook}/{output_dir}`) to see information about all simulations that have been run so far.\n", + "\n", + "All inputs are saved in the output folder as well, for exact reproducibility." + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/home/bbeltr1/developer/chromo/chromo/mc/__init__.py:58: UserWarning: The random seed is currently ignored.\n", + " warnings.warn(\"The random seed is currently ignored.\", UserWarning)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Save point 0 completed\n", + "Save point 1 completed\n", + "Save point 2 completed\n", + "Save point 3 completed\n", + "Save point 4 completed\n", + "Save point 5 completed\n", + "Save point 6 completed\n", + "Save point 7 completed\n", + "Save point 8 completed\n", + "Save point 9 completed\n" + ] + } + ], + "source": [ + "mc.polymer_in_field([p], marks, udf, 1000, 10, output_dir='output')" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "Here's an alternative implementation that takes only \"simple\" inputs:" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mc.simple_mc(num_polymers=5, num_beads=10, bead_length=1, num_marks=2, num_save_mc=1000, num_saves=10,\n", + " x_width=10, nx=1, y_width=10, ny=1, z_width=10, nz=1, random_seed=0, output_dir='output_simple')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.8.2" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} From a5191f5d74570049b1034ae083471eedca382782 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Thu, 17 Sep 2020 12:51:37 -0700 Subject: [PATCH 04/15] Updated source directory --- .idea/.gitignore | 2 + .idea/chromo.iml | 15 +++++++ .../inspectionProfiles/profiles_settings.xml | 6 +++ .idea/misc.xml | 7 ++++ .idea/modules.xml | 8 ++++ .idea/vcs.xml | 6 +++ chromo/mc/moves.py | 2 + {doc/source => source}/mc.ipynb | 42 ++++++++++++------- 8 files changed, 73 insertions(+), 15 deletions(-) create mode 100644 .idea/.gitignore create mode 100644 .idea/chromo.iml create mode 100644 .idea/inspectionProfiles/profiles_settings.xml create mode 100644 .idea/misc.xml create mode 100644 .idea/modules.xml create mode 100644 .idea/vcs.xml rename {doc/source => source}/mc.ipynb (89%) diff --git a/.idea/.gitignore b/.idea/.gitignore new file mode 100644 index 0000000..e7e9d11 --- /dev/null +++ b/.idea/.gitignore @@ -0,0 +1,2 @@ +# Default ignored files +/workspace.xml diff --git a/.idea/chromo.iml b/.idea/chromo.iml new file mode 100644 index 0000000..4f2c9af --- /dev/null +++ b/.idea/chromo.iml @@ -0,0 +1,15 @@ + + + + + + + + + + + + \ No newline at end of file diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml new file mode 100644 index 0000000..105ce2d --- /dev/null +++ b/.idea/inspectionProfiles/profiles_settings.xml @@ -0,0 +1,6 @@ + + + + \ No newline at end of file diff --git a/.idea/misc.xml b/.idea/misc.xml new file mode 100644 index 0000000..7a85af6 --- /dev/null +++ b/.idea/misc.xml @@ -0,0 +1,7 @@ + + + + + + \ No newline at end of file diff --git a/.idea/modules.xml b/.idea/modules.xml new file mode 100644 index 0000000..ea896ee --- /dev/null +++ b/.idea/modules.xml @@ -0,0 +1,8 @@ + + + + + + + + \ No newline at end of file diff --git a/.idea/vcs.xml b/.idea/vcs.xml new file mode 100644 index 0000000..94a25f7 --- /dev/null +++ b/.idea/vcs.xml @@ -0,0 +1,6 @@ + + + + + + \ No newline at end of file diff --git a/chromo/mc/moves.py b/chromo/mc/moves.py index d510c02..14154b7 100644 --- a/chromo/mc/moves.py +++ b/chromo/mc/moves.py @@ -7,6 +7,7 @@ import numpy as np + class MCAdapter: """ Track success rate and adjust parameters for a Monte Carlo move. @@ -133,3 +134,4 @@ def crank_shaft_move(polymer, amp_move, amp_bead): return ind0, indf, r_poly_trial, t3_poly_trial, None, None all_moves = [MCAdapter(move) for move in [crank_shaft_move]] + diff --git a/doc/source/mc.ipynb b/source/mc.ipynb similarity index 89% rename from doc/source/mc.ipynb rename to source/mc.ipynb index 72442f2..a915c00 100644 --- a/doc/source/mc.ipynb +++ b/source/mc.ipynb @@ -20,6 +20,9 @@ "metadata": {}, "outputs": [], "source": [ + "import sys\n", + "sys.path.insert(1, '../..')\n", + "\n", "import importlib\n", "from io import StringIO\n", "\n", @@ -80,7 +83,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": 5, "metadata": {}, "outputs": [], "source": [ @@ -96,7 +99,7 @@ }, { "cell_type": "code", - "execution_count": 5, + "execution_count": 6, "metadata": {}, "outputs": [], "source": [ @@ -112,7 +115,7 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": 7, "metadata": {}, "outputs": [], "source": [ @@ -130,17 +133,9 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": 10, "metadata": {}, "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/bbeltr1/developer/chromo/chromo/mc/__init__.py:58: UserWarning: The random seed is currently ignored.\n", - " warnings.warn(\"The random seed is currently ignored.\", UserWarning)\n" - ] - }, { "name": "stdout", "output_type": "stream", @@ -171,9 +166,26 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 9, "metadata": {}, - "outputs": [], + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Save point 0 completed\n", + "Save point 1 completed\n", + "Save point 2 completed\n", + "Save point 3 completed\n", + "Save point 4 completed\n", + "Save point 5 completed\n", + "Save point 6 completed\n", + "Save point 7 completed\n", + "Save point 8 completed\n", + "Save point 9 completed\n" + ] + } + ], "source": [ "mc.simple_mc(num_polymers=5, num_beads=10, bead_length=1, num_marks=2, num_save_mc=1000, num_saves=10,\n", " x_width=10, nx=1, y_width=10, ny=1, z_width=10, nz=1, random_seed=0, output_dir='output_simple')" @@ -203,7 +215,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.8.2" + "version": "3.7.6" } }, "nbformat": 4, From aac25d534099d73f2db17468f331a5f7cf4bd642 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Thu, 17 Sep 2020 13:43:39 -0700 Subject: [PATCH 05/15] API initiated --- doc/Makefile | 20 + doc/make.bat | 35 + doc/source/bd_sim.rst | 108 +++ doc/source/conf.py | 71 ++ doc/source/field.rst | 69 ++ doc/source/figures/weight.ai | 1119 ++++++++++++++++++++++++++++++++ doc/source/figures/weight.pdf | Bin 0 -> 150504 bytes doc/source/index.rst | 27 + doc/source/poly_models.rst | 186 ++++++ doc/source/references.rst | 40 ++ notes/chromo-derive.log | 6 +- notes/chromo-derive.pdf | Bin 188127 -> 189721 bytes notes/chromo-derive.synctex.gz | Bin 15108 -> 15802 bytes 13 files changed, 1678 insertions(+), 3 deletions(-) create mode 100644 doc/Makefile create mode 100644 doc/make.bat create mode 100644 doc/source/bd_sim.rst create mode 100644 doc/source/conf.py create mode 100644 doc/source/field.rst create mode 100644 doc/source/figures/weight.ai create mode 100644 doc/source/figures/weight.pdf create mode 100644 doc/source/index.rst create mode 100644 doc/source/poly_models.rst create mode 100644 doc/source/references.rst diff --git a/doc/Makefile b/doc/Makefile new file mode 100644 index 0000000..d0c3cbf --- /dev/null +++ b/doc/Makefile @@ -0,0 +1,20 @@ +# Minimal makefile for Sphinx documentation +# + +# You can set these variables from the command line, and also +# from the environment for the first two. +SPHINXOPTS ?= +SPHINXBUILD ?= sphinx-build +SOURCEDIR = source +BUILDDIR = build + +# Put it first so that "make" without argument is like "make help". +help: + @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) + +.PHONY: help Makefile + +# Catch-all target: route all unknown targets to Sphinx using the new +# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS). +%: Makefile + @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O) diff --git a/doc/make.bat b/doc/make.bat new file mode 100644 index 0000000..6247f7e --- /dev/null +++ b/doc/make.bat @@ -0,0 +1,35 @@ +@ECHO OFF + +pushd %~dp0 + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set SOURCEDIR=source +set BUILDDIR=build + +if "%1" == "" goto help + +%SPHINXBUILD% >NUL 2>NUL +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% +goto end + +:help +%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O% + +:end +popd diff --git a/doc/source/bd_sim.rst b/doc/source/bd_sim.rst new file mode 100644 index 0000000..3c25322 --- /dev/null +++ b/doc/source/bd_sim.rst @@ -0,0 +1,108 @@ +.. _bd_sim: + +Brownian Dynamics Simulations +============================= + +Langevin equation for translation and rotation +---------------------------------------------- + +We consider a discrete chain of :math:`n_{b}` beads with positions :math:`\vec{r}^{(n)}` and orientation triad :math:`\vec{t}_{i}^{(n)}`, +where the bead index :math:`n` runs from 0 to :math:`n_{b}-1`. +We consider a general potential energy :math:`E = E( \{ \vec{r}, \vec{t}_{i} \} )`, where :math:`\{ \vec{r}, \vec{t}_{i} \}` indicates +the full set of positions and orientations. +Since the orientation triad forms an orthonormal basis, the dynamics must maintain the following conditions: + +.. math:: + \vec{t}_{i}^{(n)} \cdot \vec{t}_{j}^{(n)} = \delta_{ij} + +.. \label{eq:constraint} + +for all :math:`i,j` pairs. +These conditions are enforced through Lagrange constraints. Thus, we define the constrained energy + +.. math:: + E_{\lambda} ( \{ \vec{r}, \vec{t}_{i} \} ) = E( \{ \vec{r}, \vec{t}_{i} \} ) - + \sum_{n=0}^{n_{b}-1} \sum_{i,j = 1}^{3} + \frac{\lambda_{ij}}{2} + \left( + \vec{t}_{i}^{(n)} \cdot \vec{t}_{j}^{(n)} - \delta_{ij} + \right) + +We define the potential forces and torques on the beads to be + +.. math:: + \vec{f}_{E}^{(n)} & = & - \frac{\partial E}{\partial \vec{r}^{(n)}} \\ + \vec{\tau}_{E,i}^{(n)} & = & - \frac{\partial E}{\partial \vec{t}_{i}^{(n)}} + +The Langevin equation for the bead positions is given by + +.. math:: + \xi_{r} \frac{\partial \vec{r}^{(n)}}{\partial t} = \vec{f}_{E}^{(n)} + \vec{f}_{B}^{(n)} + +where :math:`\vec{f}_{B}^{(n)}` is a Brownian force (discussed below). + +The Langevin equation for the orientation triad must resolve the orthonormal constraints. This leads to the three Langevin equations + +.. math:: + \xi_{t,i} \frac{\partial \vec{t}_{i}^{(n)}}{\partial t} = \vec{\tau}_{E,i}^{(n)} + \vec{\tau}_{B,i}^{(n)} + + \sum_{j=1}^{3} \lambda_{ij} \vec{t}_{j}^{(n)} + +The Lagrange constraints are satisfied by setting the time derivative of Eq.~\ref{eq:constraint} = 0, +or we have + +.. math:: + \vec{t}_{i}^{(n)} \cdot \frac{\partial \vec{t}_{j}^{(n)}}{\partial t} + + \vec{t}_{j}^{(n)} \cdot \frac{\partial \vec{t}_{i}^{(n)}}{\partial t} = 0 + +This leads to the solution to the Lagrange multipliers to be + +.. math:: + \lambda_{ij} = - \left( \xi_{t,i} + \xi_{t,j} \right)^{-1} + \left[ + \xi_{t,i} \vec{t}_{i}^{(n)} \cdot \left( \vec{\tau}_{E,j}^{(n)} + \vec{\tau}_{B,j}^{(n)} \right) + + \xi_{t,j} \vec{t}_{j}^{(n)} \cdot \left( \vec{\tau}_{E,i}^{(n)} + \vec{\tau}_{B,i}^{(n)} \right) + \right] + +With this development, we now write the Langevin equations as + +.. math:: + \xi_{t,1} \frac{\partial \vec{t}_{1}^{(n)}}{\partial t} & = & + \frac{\xi_{t,1}}{\xi_{t,1}+\xi_{t,2}} + \left[ + \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,1}^{(n)} + \vec{\tau}_{B,1}^{(n)} \right) - + \vec{t}_{1}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) + \right] \vec{t}_{2}^{(n)} + + \nonumber \\ + & & + \frac{\xi_{t,1}}{\xi_{t,1}+\xi_{t,3}} + \left[ + \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,1}^{(n)} + \vec{\tau}_{B,1}^{(n)} \right) - + \vec{t}_{1}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) + \right] \vec{t}_{3}^{(n)} \\ + \xi_{t,2} \frac{\partial \vec{t}_{2}^{(n)}}{\partial t} & = & + \frac{\xi_{t,2}}{\xi_{t,1}+\xi_{t,2}} + \left[ + \vec{t}_{1}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) - + \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,1}^{(n)} + \vec{\tau}_{B,1}^{(n)} \right) + \right] \vec{t}_{1}^{(n)} + + \nonumber \\ + & & + \frac{\xi_{t,2}}{\xi_{t,2}+\xi_{t,3}} + \left[ + \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) - + \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) + \right] \vec{t}_{3}^{(n)} \\ + \xi_{t,3} \frac{\partial \vec{t}_{3}^{(n)}}{\partial t} & = & + \frac{\xi_{t,3}}{\xi_{t,1}+\xi_{t,3}} + \left[ + \vec{t}_{1}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) - + \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,1}^{(n)} + \vec{\tau}_{B,1}^{(n)} \right) + \right] \vec{t}_{1}^{(n)} + + \nonumber \\ + & & + \frac{\xi_{t,3}}{\xi_{t,2}+\xi_{t,3}} + \left[ + \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) - + \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) + \right] \vec{t}_{2}^{(n)} + diff --git a/doc/source/conf.py b/doc/source/conf.py new file mode 100644 index 0000000..59bb2d3 --- /dev/null +++ b/doc/source/conf.py @@ -0,0 +1,71 @@ +# Configuration file for the Sphinx documentation builder. +# +# This file only contains a selection of the most common options. For a full +# list see the documentation: +# https://www.sphinx-doc.org/en/master/usage/configuration.html + +# -- Path setup -------------------------------------------------------------- + +# If extensions (or modules to document with autodoc) are in another directory, +# add these directories to sys.path here. If the directory is relative to the +# documentation root, use os.path.abspath to make it absolute, like shown here. +# +import os +import sys +sys.path.insert(0, os.path.abspath('../')) +sys.path.insert(1, os.path.abspath('../../')) + +# -- Project information ----------------------------------------------------- + +project = 'chromo' +copyright = '2020, Andy Spakowitz, Bruno Beltran, Joe Wakim' +author = 'Andy Spakowitz, Bruno Beltran, Joe Wakim' + + +# -- General configuration --------------------------------------------------- + +# Add any Sphinx extension module names here, as strings. They can be +# extensions coming with Sphinx (named 'sphinx.ext.*') or your custom +# ones. +extensions = [ + 'sphinx.ext.autodoc', + 'sphinx.ext.autosummary', + 'nbsphinx', + 'sphinx.ext.doctest', + 'sphinx.ext.todo', + 'sphinx.ext.mathjax', + 'sphinx.ext.ifconfig', + 'sphinx.ext.viewcode', + 'sphinx.ext.napoleon', + 'sphinx.ext.intersphinx', + 'sphinx.ext.githubpages', + 'matplotlib.sphinxext.plot_directive' +] + +# Add any paths that contain templates here, relative to this directory. +templates_path = ['_templates'] + +# List of patterns, relative to source directory, that match files and +# directories to ignore when looking for source files. +# This pattern also affects html_static_path and html_extra_path. +exclude_patterns = [] + + +# -- Options for HTML output ------------------------------------------------- + +# The theme to use for HTML and HTML Help pages. See the documentation for +# a list of builtin themes. +# +html_theme = 'nature' + +# Add any paths that contain custom static files (such as style sheets) here, +# relative to this directory. They are copied after the builtin static files, +# so a file named "default.css" will overwrite the builtin "default.css". +html_static_path = ['_static'] + +# Autodoc settings +autosummary_generate = True + +# Napoleon settings +napoleon_google_docstring = False +napoleon_numpy_docstring = True diff --git a/doc/source/field.rst b/doc/source/field.rst new file mode 100644 index 0000000..aa682da --- /dev/null +++ b/doc/source/field.rst @@ -0,0 +1,69 @@ +.. _field: + + +Field-Theoretic Treatment of Interactions +========================================= + +Our treatment of interactions uses a field-theoretic treatment of the densities to determine the interactions between polymer +segments. Following work by Pike, et al. (Refs. [Pike2009a]_, [Pike2009b]_), +we define + +The simulation has a fixed volume with sides lengths :math:`L_{x}`, :math:`L_{y}`, and :math:`L_{z}`. +These lengths are discretize into :math:`M_{x}`, :math:`M_{y}`, and :math:`M_{z}` bins of length +:math:`\Delta_{x} = L_{x}/M_{x}`, +:math:`\Delta_{y} = L_{y}/M_{y}`, and +:math:`\Delta_{z} = L_{z}/M_{z}`. +The bins are defined by the three indices +:math:`i_{x}`, +:math:`i_{y}`, and +:math:`i_{z}` that run from zero to +:math:`M_{x}-1`, +:math:`M_{y}-1`, and +:math:`M_{z}-1`, respectively. + + +We consider the :math:`n`th bead located at position :math:`\vec{r}^{(n)}`. +We define a weight function :math:`w_{I}(\vec{r}^{(n)})` within the :math:`I`th bin. +The :math:`I`th index is defined to be a superindex that combines +:math:`i_{x}`, +:math:`i_{y}`, and +:math:`i_{z}` into a single unique index :math:`I= i_{x} + M_{x} i_{y} + M_{x}M_{z} i_{z}` that +runs from zero to :math:`M_{x}M_{y}M_{z}-1` (total of :math:`M_{x}M_{y}M_{z}` unique indices) +The total weight on the :math:`I`th bin is given by the contributions from the three cartesian +directions, \emph{i.e.} +:math:`w_{I}(\vec{r}^{(n)}) = +w_{i_{x}}^{(x)}(x^{(n)}) +w_{i_{y}}^{(y)}(y^{(n)}) +w_{i_{z}}^{(z)}(z^{(n)})`. +Figure~\ref{fig:weight} shows a schematic of the :math:`x`-direction weight function (same method for :math:`y` and :math:`z`). +This shows a linear interpolation weighting method, consistent with Refs. [Pike2009a]_, [Pike2009b]_. + +.. figure:: figures/weight.pdf + :width: 600 + :align: center + :alt: Schematic of the weight function :math:`w_{i_{x}}^{(x)}` that gives the weighting of the particle in the :math:`i_{x}` site in the + :math:`x`-direction based on a linear interpolation method + + Schematic of the weight function :math:`w_{i_{x}}^{(x)}` that gives the weighting of the particle in the :math:`i_{x}` site in the + :math:`x`-direction based on a linear interpolation method + + +The number of epigenetic proteins (\emph{e.g.} HP1) to the :math:`n`th site is given by :math:`N_{I}^{(\alpha)}`, where :math:`\alpha` determines +the type of epigenetic mark. +The :math:`\alpha`-protein density within the :math:`I`th bin is given by + +.. math:: + \rho_{I}^{(\alpha)} = \frac{1}{v_{\mathrm{bin}}} \sum_{n=0}^{n_{b} - 1} w_{I}(\vec{r}^{(n)}) N_{I}^{(\alpha)} + +where :math:`v_{\mathrm{bin}} = \Delta_{x} \Delta_{y} \Delta_{z}` is the volume of a bin. +The maximum number of epigenetic proteins bound :math:`N_{\mathrm{max}}^{(\alpha)}` gives an upper bound on the +number of proteins that can bind to a bead, accounting for coarse graining of a bead to represent multiple nucleosomes. +For discretization of one nucleosome per bead, the maximum :math:`N_{\mathrm{max}}^{(\alpha)} = 2` implies binding +of a protein to the two histone tail proteins for the :math:`\alpha` epigenetic mark. +We define the number of :math:`\alpha` marks on the :math:`I`th bead as :math:`M_{I}^{(\alpha)}`, which can take values from zero +to :math:`N_{\mathrm{max}}^{(\alpha)}`. + +Protein binding to a marked tail results in energy :math:`-\beta \epsilon_{m}` [non-dimensionalized by :math:`\beta = 1/(k_{B}T)`], and protein binding to an unmarked tail is associated with +energy :math:`-\beta \epsilon_{u}`. 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17 12:55:50 2020. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +Welcome to chromo's documentation! +================================== + +.. toctree:: + :maxdepth: 2 + :caption: Contents: + + Polymer Models + + Field Theoretic Treatment of Interactions + + Brownian Dynamics Simulation + + References + + +Indices and tables +================== + +* :ref:`genindex` +* :ref:`modindex` +* :ref:`search` diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst new file mode 100644 index 0000000..46ee1b7 --- /dev/null +++ b/doc/source/poly_models.rst @@ -0,0 +1,186 @@ +.. _poly_models: + +Polymer Models +============== + +Polymer chain model: shearable, stretchable wormlike chain +---------------------------------------------------------- + +We consider a polymer with :math:`n_{b}` number of beads. +We consider the shearable, stretchable wormlike chain potential, given by + +.. math:: + \beta E_{\mathrm{elas}} = \sum_{n=0}^{n_{b}-2} + \left[ + \frac{\epsilon_{\mathrm{b}}}{2 \Delta} \left| \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + + \frac{\epsilon_{\mathrm{\parallel}}}{2 \Delta} \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right)^{2} + + \frac{\epsilon_{\mathrm{\perp}}}{2 \Delta} \left| \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + \right], + +where :math:`\Delta \vec{r}^{(n)} = \vec{r}^{(n+1)} - \vec{r}^{(n)}` is the bond vector, +:math:`\Delta \vec{r}_{\perp}^{(n)} = \Delta \vec{r}^{(n)} - (\Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)}) \vec{t}_{3}^{(n)}` +is the perpendicular component of the bond vector to the tangent vector. + + + + +Polymer chain model: hearable, stretchable wormlike chain with twist +-------------------------------------------------------------------- + +We consider a closed ring polymer, where the :math:`n_{b}` bead is the same as the zeroth bead. +We consider the shearable, stretchable wormlike chain potential with twist, given by + +.. math:: + \beta E_{\mathrm{elas}} = \sum_{n=0}^{n_{b}-1} + \left[ + \frac{\epsilon_{\mathrm{b}}}{2 \Delta} \left| \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + + \frac{\epsilon_{\mathrm{\parallel}}}{2 \Delta} \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right)^{2} + + \frac{\epsilon_{\mathrm{\perp}}}{2 \Delta} \left| \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + + \frac{\epsilon_{\mathrm{t}}}{2 \Delta} \left( \omega^{(n)} \right)^{2} + \right], + +where :math:`\Delta \vec{r}^{(n)} = \vec{r}^{(n+1)} - \vec{r}^{(n)}` is the bond vector, +:math:`\Delta \vec{r}_{\perp}^{(n)} = \Delta \vec{r}^{(n)} - (\Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)}) \vec{t}_{3}^{(n)}` is the +perpendicular component of the bond vector to the tangent vector. + +The twist angle :math:`\omega^{(n)}` gives the +local twist deformation of the chain. +Geometrically, this is defined by the relationship + +.. math:: + \left( 1 + \vec{t}_{3}^{(n)} \cdot \vec{t}_{3}^{(n+1)} \right) \cos \Omega^{(n)} & = & + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} \\ + \left( 1 + \vec{t}_{3}^{(n)} \cdot \vec{t}_{3}^{(n+1)} \right) \sin \Omega^{(n)} & = & + \vec{t}_{2}^{(n)} \cdot \vec{t}_{1}^{(n+1)} - + \vec{t}_{1}^{(n)} \cdot \vec{t}_{2}^{(n+1)} + +where :math:`\omega^{(n)} = \Omega^{(n)} + 2 \pi m^{(n)}`, and :math:`m^{(n)}` gives the number of additional integer turns +of twist within the :math:`n`th segment. +We write a differential change in :math:`\omega^{(n)}` as + +.. math:: + \delta \omega^{(n)} & = & + \frac{\vec{t}_{1}^{(n+1)} \cdot \delta \vec{t}_{2}^{(n)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} + } - + \frac{\vec{t}_{2}^{(n+1)} \cdot \delta \vec{t}_{1}^{(n)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} + } + \nonumber \\ + & & + + \frac{\vec{t}_{2}^{(n)} \cdot \delta \vec{t}_{1}^{(n+1)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} + } - + \frac{\vec{t}_{1}^{(n)} \cdot \delta \vec{t}_{2}^{(n+1)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} + } \nonumber \\ + & & + - \left( + \frac{\vec{t}_{2}^{(n)} \cdot \vec{t}_{1}^{(n+1)} - \vec{t}_{1}^{(n)} \cdot \vec{t}_{2}^{(n+1)} } + {\vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} } + \right) + \left( + \frac{ + \vec{t}_{3}^{(n)} \cdot \delta \vec{t}_{3}^{(n+1)} + + \vec{t}_{3}^{(n+1)} \cdot \delta \vec{t}_{3}^{(n)} + }{1 + \vec{t}_{3}^{(n)} \cdot \vec{t}_{3}^{(n+1)} } + \right) + + +With this development, we write the torque vectors as + +.. math:: + \vec{\tau}_{1}^{(n)} & = & \frac{\epsilon_{t}}{\Delta} \omega^{(n)} + \left( + \frac{\vec{t}_{2}^{(n+1)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)}} + \right) + - + \frac{\epsilon_{t}}{\Delta} \omega^{(n-1)} + \left( + \frac{\vec{t}_{2}^{(n-1)}}{ + \vec{t}_{1}^{(n-1)} \cdot \vec{t}_{1}^{(n)} + + \vec{t}_{2}^{(n-1)} \cdot \vec{t}_{2}^{(n)}} + \right) + \\ + \vec{\tau}_{2}^{(n)} & = & - \frac{\epsilon_{t}}{\Delta} \omega^{(n)} + \left( + \frac{\vec{t}_{1}^{(n+1)}}{ + \vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)}} + \right) + + + \frac{\epsilon_{t}}{\Delta} \omega^{(n-1)} + \left( + \frac{\vec{t}_{1}^{(n-1)} }{ + \vec{t}_{1}^{(n-1)} \cdot \vec{t}_{1}^{(n)} + + \vec{t}_{2}^{(n-1)} \cdot \vec{t}_{2}^{(n)}} + \right) \\ + \vec{\tau}_{3}^{(n)} & = & + \vec{\tau}_{b}^{(n)} - + \vec{\tau}_{b}^{(n-1)} - \eta \left[ + (\Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)}) \vec{\tau}_{b}^{(n)} + + ( \vec{\tau}_{b}^{(n)} \cdot \vec{t}_{3}^{(n)} ) \Delta \vec{r}^{(n)} + \right] + \nonumber \\ + & & + - \frac{\epsilon_{\parallel}}{\Delta} + \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right) \Delta \vec{r}^{(n)} + + \frac{\epsilon_{\perp}}{\Delta} + (\Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} ) \Delta \vec{r}_{\perp}^{(n)} + \nonumber \\ + & & + +\frac{\epsilon_{t}}{\Delta} \omega^{(n)} + \left( + \frac{\vec{t}_{2}^{(n)} \cdot \vec{t}_{1}^{(n+1)} - \vec{t}_{1}^{(n)} \cdot \vec{t}_{2}^{(n+1)} } + {\vec{t}_{1}^{(n)} \cdot \vec{t}_{1}^{(n+1)} + + \vec{t}_{2}^{(n)} \cdot \vec{t}_{2}^{(n+1)} } + \right) + \frac{ + \vec{t}_{3}^{(n+1)}}{1 + \vec{t}_{3}^{(n)} \cdot \vec{t}_{3}^{(n+1)} } \nonumber \\ + & & + + + \frac{\epsilon_{t}}{\Delta} \omega^{(n-1)} + \left( + \frac{\vec{t}_{2}^{(n-1)} \cdot \vec{t}_{1}^{(n)} - \vec{t}_{1}^{(n-1)} \cdot \vec{t}_{2}^{(n)} } + {\vec{t}_{1}^{(n-1)} \cdot \vec{t}_{1}^{(n)} + + \vec{t}_{2}^{(n-1)} \cdot \vec{t}_{2}^{(n)} } + \right) + \frac{ + \vec{t}_{3}^{(n-1)}}{1 + \vec{t}_{3}^{(n-1)} \cdot \vec{t}_{3}^{(n)} } + +where + + +.. math:: + \vec{\tau}_{b}^{(n)} = + \frac{\epsilon_{b}}{\Delta} \left( + \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} + \right) + +The force on the :math:`n`th bead is given by + +.. math:: + \vec{f}^{(n)} & = & + -\eta \vec{\tau}_{b}^{(n)} + \eta ( \vec{\tau}_{b}^{(n)} \cdot \vec{t}_{3}^{(n)} ) \vec{t}_{3}^{(n)} + +\eta \vec{\tau}_{b}^{(n-1)} - \eta ( \vec{\tau}_{b}^{(n-1)} \cdot \vec{t}_{3}^{(n-1)} ) \vec{t}_{3}^{(n-1)} + \nonumber \\ + & & + + \frac{\epsilon_{\parallel}}{\Delta} + \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right) \vec{t}_{3}^{(n)} + - \frac{\epsilon_{\parallel}}{\Delta} + \left( \Delta \vec{r}^{(n-1)} \cdot \vec{t}_{3}^{(n-1)} - \Delta \gamma \right) \vec{t}_{3}^{(n-1)} + \nonumber \\ + & & + + \frac{\epsilon_{\perp}}{\Delta} + \Delta \vec{r}_{\perp}^{(n)} + - \frac{\epsilon_{\perp}}{\Delta} + \Delta \vec{r}_{\perp}^{(n-1)} + diff --git a/doc/source/references.rst b/doc/source/references.rst new file mode 100644 index 0000000..1a35691 --- /dev/null +++ b/doc/source/references.rst @@ -0,0 +1,40 @@ +.. _references: + + +References +========== + +.. Spakowitz Lab references + +.. [Spakowitz2004] + Spakowitz, Andrew J., and Zhen-Gang Wang. "Exact results for a semiflexible polymer chain in an aligning field." Macromolecules 37.15 (2004): 5814-5823. + +.. [Spakowitz2005] + Spakowitz, Andrew J., and Zhen-Gang Wang. "End-to-end distance vector distribution with fixed end orientations for the wormlike chain model." Physical Review E 72.4 (2005): 041802. + +.. [Spakowitz2006] + Spakowitz, A. J. "Wormlike chain statistics with twist and fixed ends." EPL (Europhysics Letters) 73.5 (2006): 684. + +.. [Mehraeen2008] + Mehraeen, Shafigh, et al. "End-to-end distribution for a wormlike chain in arbitrary dimensions." Physical Review E 77.6 (2008): 061803. + +.. Simulation methodologies + +.. [Pike2009a] + Detcheverry, François A., et al. "Monte Carlo simulation of coarse grain polymeric systems." Physical review letters 102.19 (2009): 197801. + +.. [Pike2009b] + Pike, Darin Q., et al. "Theoretically informed coarse grain simulations of polymeric systems." The Journal of chemical physics 131.8 (2009): 084903. + +.. Wormlike Chain references + +.. [Kratky1949] + Kratky, Otto, and Günther Porod. "Röntgenuntersuchung gelöster fadenmoleküle." Recueil des Travaux Chimiques des Pays‐Bas 68.12 (1949): 1106-1122. + +.. [Yamakawa1997] + Yamakawa, Hiromi, and Takenao Yoshizaki. Helical wormlike chains in polymer solutions. Vol. 1. Berlin: Springer, 1997. + +.. Mathematics references + +.. [Arfken1999] + Arfken, George B., and Hans J. Weber. "Mathematical methods for physicists." (1999): 165-169. diff --git a/notes/chromo-derive.log b/notes/chromo-derive.log index 801f624..63c5952 100644 --- a/notes/chromo-derive.log +++ b/notes/chromo-derive.log @@ -1,4 +1,4 @@ -This is pdfTeX, Version 3.14159265-2.6-1.40.20 (TeX Live 2019) (preloaded format=pdflatex 2019.5.8) 3 AUG 2020 16:42 +This is pdfTeX, Version 3.14159265-2.6-1.40.20 (TeX Live 2019) (preloaded format=pdflatex 2019.5.8) 17 SEP 2020 13:17 entering extended mode restricted \write18 enabled. file:line:error style messages enabled. @@ -357,7 +357,7 @@ File: figures/weight.pdf Graphic file (type pdf) Package pdftex.def Info: figures/weight.pdf used on input line 60. (pdftex.def) Requested size: 281.85587pt x 140.93474pt. LaTeX Font Info: Font shape `OT1/ptm/bx/n' in size <14.4> not available -(Font) Font shape `OT1/ptm/b/n' tried instead on input line 88. +(Font) Font shape `OT1/ptm/b/n' tried instead on input line 90. 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z2%9c2ZI_Zxkhcr~@0Nu;w<`sa$Dhvb1sj+T_%I(|2Y)Q!;mPS*2~(rFw+k8LJAaNv^Urpr6;Osd$~Id~|#k#XNF<)I5+t>Jv2Q8RH5pB(Yy@IH>rTd}1F zSM@!EMQd`1QH`B_*_qEJkFZzmOa5TgZ)l%MUsPU?!r9@Dr_O4ECnhV&VTQvib<8|0 zs?S)WVtJ=@C9S5sTOYh6V<2=WY1Eby?RiJVg6a3 zUq~{VU6v-eY$S^VikaWs58uFJbH54F_-4__bphW@!{d_2gMZk-i zbZ81!K4in}KhYey^2r%p%+Y0I%0o7x>=k#i3Wpbwy-pK5C=;ET^ncBc8$adgTS1m- zr`xkuSjPC$a}#8i$>7TKNNch#+k#BOS2Az79aRDjmS)~2^BMw>9iOGE=wKz_-Y|R8$j(=geKqw2S%w}+wNn*>7 z@I35~8}`G=Cy24kKEZ;gq@Q38@c81tY)e0(|0mK Date: Thu, 17 Sep 2020 15:59:33 -0700 Subject: [PATCH 06/15] API edits --- doc/source/poly_models.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst index 46ee1b7..deb2a10 100644 --- a/doc/source/poly_models.rst +++ b/doc/source/poly_models.rst @@ -24,7 +24,7 @@ is the perpendicular component of the bond vector to the tangent vector. -Polymer chain model: hearable, stretchable wormlike chain with twist +Polymer chain model: shearable, stretchable wormlike chain with twist -------------------------------------------------------------------- We consider a closed ring polymer, where the :math:`n_{b}` bead is the same as the zeroth bead. From b7ec3149b62b9260460be0463aa2f82e3cdb3989 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Fri, 18 Sep 2020 07:00:08 -0700 Subject: [PATCH 07/15] Modified the polymer models --- doc/source/bd_sim.rst | 1 - doc/source/poly_models.rst | 73 +++++++++++++++++++++++++++++++++----- 2 files changed, 64 insertions(+), 10 deletions(-) diff --git a/doc/source/bd_sim.rst b/doc/source/bd_sim.rst index 3c25322..2d16313 100644 --- a/doc/source/bd_sim.rst +++ b/doc/source/bd_sim.rst @@ -105,4 +105,3 @@ With this development, we now write the Langevin equations as \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) - \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) \right] \vec{t}_{2}^{(n)} - diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst index deb2a10..7d37871 100644 --- a/doc/source/poly_models.rst +++ b/doc/source/poly_models.rst @@ -3,14 +3,68 @@ Polymer Models ============== -Polymer chain model: shearable, stretchable wormlike chain +We introduce the polymer models that can be used in the chromo simulation. +These models are designed to capture different physical effects. +They are all based on a common representation of the +chain as a discrete set of beads. +However, each model uses a subset of the geometric variables in their +calculation of energy, force, and torque, and the simulation automatically +adjusts the underlying calculations based on the model. +Here, we define the general chain representation that includes the most +complete geometric variables for the chain, and each polymer model utilizes +a subset of these variables (defined for each model below). +Each model also has the option of creating a linear or ring polymer, +which simply requires the model to add a bond between the first bead and the +last bead of the chain. + +We consider a polymer with :math:`n_{b}` number of beads in a single chain. +The polymer chain is represented by the +bead positions +:math:`\vec{r}^{(0)}, \vec{r}^{(1)}, \ldots, \vec{r}^{(n_{b}-1)}` +and orientations +:math:`\vec{t}_{i}^{(0)}, \vec{t}_{i}^{(1)}, \ldots, \vec{t}_{i}^{(n_{b}-1)}` +where :math:`i = 1, 2, 3`. +Since the orientation triad forms an orthonormal basis, the dynamics must maintain the following conditions: + +.. math:: + \vec{t}_{i}^{(n)} \cdot \vec{t}_{j}^{(n)} = \delta_{ij} + +Each model represents a chain whose total length is :math:`L`, so +the chain is discretized into segments of length +:math:`\Delta = L/n_{b}`. + + +Polymer chain model A: flexible Gaussian chain +-------------------------------------------- + +The flexible Gaussian chain captures the behavior of a flexible polymer chain that +is representative of a Gaussian random walk in the absence of additional interactions. +The chain is defined by the bead positions :math:`\vec{r}^{(n)}`, and the +bead orientations are not utilized in this model. + +We define the polymer energy function + +.. math:: + \beta E_{\mathrm{poly}} = \sum_{n=0}^{n_{b}-2} + \frac{3}{\Delta b} \left( \vec{r}^{(n+1)} - \vec{r}^{(n)} \right)^{2} + +where we define :math:`\beta = 1/(k_{B}T)`, and the Kuhn length +:math:`b` defines the statistical segment length of the polymer chain. +This energy definition is valid for a linear chain. +However, the ring representation only requires the upper limit of the +summation to be changed to :math:`n_{b} - 1`, and we note that +the condition :math:`\vec{r}^{(n_{b})} = \vec{r}^{(0)}` connects the +chain ends into a ring + + + +Polymer chain model B: shearable, stretchable wormlike chain ---------------------------------------------------------- -We consider a polymer with :math:`n_{b}` number of beads. We consider the shearable, stretchable wormlike chain potential, given by .. math:: - \beta E_{\mathrm{elas}} = \sum_{n=0}^{n_{b}-2} + \beta E_{\mathrm{poly}} = \sum_{n=0}^{n_{b}-2} \left[ \frac{\epsilon_{\mathrm{b}}}{2 \Delta} \left| \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + \frac{\epsilon_{\mathrm{\parallel}}}{2 \Delta} \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right)^{2} + @@ -24,14 +78,14 @@ is the perpendicular component of the bond vector to the tangent vector. -Polymer chain model: shearable, stretchable wormlike chain with twist +Polymer chain model C: shearable, stretchable wormlike chain with twist -------------------------------------------------------------------- We consider a closed ring polymer, where the :math:`n_{b}` bead is the same as the zeroth bead. We consider the shearable, stretchable wormlike chain potential with twist, given by .. math:: - \beta E_{\mathrm{elas}} = \sum_{n=0}^{n_{b}-1} + \beta E_{\mathrm{poly}} = \sum_{n=0}^{n_{b}-1} \left[ \frac{\epsilon_{\mathrm{b}}}{2 \Delta} \left| \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} \right|^{2} + \frac{\epsilon_{\mathrm{\parallel}}}{2 \Delta} \left( \Delta \vec{r}^{(n)} \cdot \vec{t}_{3}^{(n)} - \Delta \gamma \right)^{2} + @@ -55,8 +109,10 @@ Geometrically, this is defined by the relationship \vec{t}_{2}^{(n)} \cdot \vec{t}_{1}^{(n+1)} - \vec{t}_{1}^{(n)} \cdot \vec{t}_{2}^{(n+1)} -where :math:`\omega^{(n)} = \Omega^{(n)} + 2 \pi m^{(n)}`, and :math:`m^{(n)}` gives the number of additional integer turns -of twist within the :math:`n`th segment. +where :math:`\omega^{(n)} = \Omega^{(n)} + 2 \pi m^{(n)}`, +and :math:`m^{(n)}` gives the number of additional integer turns +of twist within the +nth segment. We write a differential change in :math:`\omega^{(n)}` as .. math:: @@ -158,14 +214,13 @@ With this development, we write the torque vectors as where - .. math:: \vec{\tau}_{b}^{(n)} = \frac{\epsilon_{b}}{\Delta} \left( \vec{t}_{3}^{(n+1)} - \vec{t}_{3}^{(n)} - \eta \Delta \vec{r}_{\perp}^{(n)} \right) -The force on the :math:`n`th bead is given by +The force on the nth bead is given by .. math:: \vec{f}^{(n)} & = & From 693de9053f2fe6356b130be865a5d275c5bfbf4c Mon Sep 17 00:00:00 2001 From: ajspakow Date: Fri, 18 Sep 2020 11:30:16 -0700 Subject: [PATCH 08/15] Added pages for mc_sim and code_structure --- doc/source/bd_sim.rst | 7 +++++++ doc/source/code_structure.rst | 7 +++++++ doc/source/index.rst | 6 +++++- doc/source/mc_sim.rst | 6 ++++++ doc/source/poly_models.rst | 18 +++++++++++++----- doc/source/references.rst | 3 +++ 6 files changed, 41 insertions(+), 6 deletions(-) create mode 100644 doc/source/code_structure.rst create mode 100644 doc/source/mc_sim.rst diff --git a/doc/source/bd_sim.rst b/doc/source/bd_sim.rst index 2d16313..a8238cd 100644 --- a/doc/source/bd_sim.rst +++ b/doc/source/bd_sim.rst @@ -105,3 +105,10 @@ With this development, we now write the Langevin equations as \vec{t}_{2}^{(n)} \cdot \left( \vec{\tau}_{E,3}^{(n)} + \vec{\tau}_{B,3}^{(n)} \right) - \vec{t}_{3}^{(n)} \cdot \left( \vec{\tau}_{E,2}^{(n)} + \vec{\tau}_{B,2}^{(n)} \right) \right] \vec{t}_{2}^{(n)} + + +Brownian dynamics simulations with constrained bond lengths +----------------------------------------------------------- + +Overview of bond constraints +Ref [Hinch1994]_ \ No newline at end of file diff --git a/doc/source/code_structure.rst b/doc/source/code_structure.rst new file mode 100644 index 0000000..c474a9c --- /dev/null +++ b/doc/source/code_structure.rst @@ -0,0 +1,7 @@ +.. _code_structure: + +Code Overview and Structure +=========================== + +We provide an overview of the 'chromo' code structure and the individual classes and modules that +are responsible for the individual simulation capabilities. diff --git a/doc/source/index.rst b/doc/source/index.rst index acaf56c..b75edab 100644 --- a/doc/source/index.rst +++ b/doc/source/index.rst @@ -10,11 +10,15 @@ Welcome to chromo's documentation! :maxdepth: 2 :caption: Contents: + Code Overview and Structure + Polymer Models Field Theoretic Treatment of Interactions - Brownian Dynamics Simulation + Monte Carlo Simulations + + Brownian Dynamics Simulations References diff --git a/doc/source/mc_sim.rst b/doc/source/mc_sim.rst new file mode 100644 index 0000000..4a71e74 --- /dev/null +++ b/doc/source/mc_sim.rst @@ -0,0 +1,6 @@ +.. _mc_sim: + +Monte Carlo Simulations +======================= + + diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst index 7d37871..94cb53c 100644 --- a/doc/source/poly_models.rst +++ b/doc/source/poly_models.rst @@ -29,10 +29,14 @@ Since the orientation triad forms an orthonormal basis, the dynamics must mainta .. math:: \vec{t}_{i}^{(n)} \cdot \vec{t}_{j}^{(n)} = \delta_{ij} -Each model represents a chain whose total length is :math:`L`, so -the chain is discretized into segments of length -:math:`\Delta = L/n_{b}`. - +Each model represents a chain whose total length is :math:`L`, +For linear polymers, the chain is discretized into segments of length +:math:`\Delta = L/(n_{b}-1)`. This implies that the end-to-end +vector is given by :math:`\vec{R} = \vec{r}^{(n_{b}-1)} - \vec{r}^{(0)}`. +For ring polymers, the chain is discretized into segments of length +:math:`\Delta = L/n_{b}`, which includes the bond between the last +bead at :math:`\vec{r}^{(n_{b} - 1)}` and the first bead at +:math:`\vec{r}^{(0)}`. Polymer chain model A: flexible Gaussian chain -------------------------------------------- @@ -54,7 +58,11 @@ This energy definition is valid for a linear chain. However, the ring representation only requires the upper limit of the summation to be changed to :math:`n_{b} - 1`, and we note that the condition :math:`\vec{r}^{(n_{b})} = \vec{r}^{(0)}` connects the -chain ends into a ring +chain ends into a ring. +In this model, the bead orientations :math:`\vec{t}_{i}^{(n)}` do not +contribute to the energy and are not evolved in the simulation. + + diff --git a/doc/source/references.rst b/doc/source/references.rst index 1a35691..154c251 100644 --- a/doc/source/references.rst +++ b/doc/source/references.rst @@ -26,6 +26,9 @@ References .. [Pike2009b] Pike, Darin Q., et al. "Theoretically informed coarse grain simulations of polymeric systems." The Journal of chemical physics 131.8 (2009): 084903. +.. [Hinch1994] + Hinch, E. J. "Brownian motion with stiff bonds and rigid constraints." Journal of Fluid Mechanics 271 (1994): 219-234. + .. Wormlike Chain references .. [Kratky1949] From 0565de11399a396204b8cbb707cac40691db55a5 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Fri, 18 Sep 2020 12:42:11 -0700 Subject: [PATCH 09/15] Updated assignments --- doc/source/code_structure.rst | 2 ++ doc/source/mc_sim.rst | 1 + 2 files changed, 3 insertions(+) diff --git a/doc/source/code_structure.rst b/doc/source/code_structure.rst index c474a9c..fc3c3c9 100644 --- a/doc/source/code_structure.rst +++ b/doc/source/code_structure.rst @@ -5,3 +5,5 @@ Code Overview and Structure We provide an overview of the 'chromo' code structure and the individual classes and modules that are responsible for the individual simulation capabilities. + +9/18/20 - Bruno will update this page with a code map and discussion \ No newline at end of file diff --git a/doc/source/mc_sim.rst b/doc/source/mc_sim.rst index 4a71e74..91932cf 100644 --- a/doc/source/mc_sim.rst +++ b/doc/source/mc_sim.rst @@ -3,4 +3,5 @@ Monte Carlo Simulations ======================= +9/18/20 - Joe will update this page with an overview of the Monte Methodology (with schematic of moves and methods) From d2f35d29472a70b2e635b8319c6d0a426efb1b31 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Sat, 19 Sep 2020 15:26:13 -0700 Subject: [PATCH 10/15] Updated polymer models page --- doc/source/poly_models.rst | 75 +++++++++++++++++++++++++++++++++++--- 1 file changed, 70 insertions(+), 5 deletions(-) diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst index 94cb53c..5587770 100644 --- a/doc/source/poly_models.rst +++ b/doc/source/poly_models.rst @@ -29,7 +29,7 @@ Since the orientation triad forms an orthonormal basis, the dynamics must mainta .. math:: \vec{t}_{i}^{(n)} \cdot \vec{t}_{j}^{(n)} = \delta_{ij} -Each model represents a chain whose total length is :math:`L`, +Each model represents a chain whose total length is :math:`L`. For linear polymers, the chain is discretized into segments of length :math:`\Delta = L/(n_{b}-1)`. This implies that the end-to-end vector is given by :math:`\vec{R} = \vec{r}^{(n_{b}-1)} - \vec{r}^{(0)}`. @@ -39,7 +39,7 @@ bead at :math:`\vec{r}^{(n_{b} - 1)}` and the first bead at :math:`\vec{r}^{(0)}`. Polymer chain model A: flexible Gaussian chain --------------------------------------------- +---------------------------------------------- The flexible Gaussian chain captures the behavior of a flexible polymer chain that is representative of a Gaussian random walk in the absence of additional interactions. @@ -50,7 +50,7 @@ We define the polymer energy function .. math:: \beta E_{\mathrm{poly}} = \sum_{n=0}^{n_{b}-2} - \frac{3}{\Delta b} \left( \vec{r}^{(n+1)} - \vec{r}^{(n)} \right)^{2} + \frac{3}{2 \Delta b} \left( \vec{r}^{(n+1)} - \vec{r}^{(n)} \right)^{2} where we define :math:`\beta = 1/(k_{B}T)`, and the Kuhn length :math:`b` defines the statistical segment length of the polymer chain. @@ -62,12 +62,77 @@ chain ends into a ring. In this model, the bead orientations :math:`\vec{t}_{i}^{(n)}` do not contribute to the energy and are not evolved in the simulation. +From the polymer energy, we determine the force on the nth bead +is determined from :math:`\vec{f}^{(n)} = - \frac{\partial \beta E}{\partial \vec{r}^{(n)}}`, +where we scale the force by the thermal energy :math:`k_{B}T`. +This results in the force on the nth bead to be given as +.. math:: + \vec{f}^{(n)} = \frac{3}{\Delta b} \left( \vec{r}^{(n+1)} + - 2 \vec{r}^{(n)} + \vec{r}^{(n-1)} \right) + +for all beads within the interior of the chain. +This expression also applies to the end beads :math:`n=0` and +:math:`n=n_{b}-1` for a ring polymer, if we note that +:math:`\vec{r}^{(-1)} = \vec{r}^{(n_{b}-1)}` and +:math:`\vec{r}^{(n_{b})} = \vec{r}^{(0)}`. + +For the ends of a linear chain, the end-bead forces are given by + +.. math:: + \vec{f}^{(0)} & = & \frac{3}{\Delta b} \left( + \vec{r}^{(1)} + - \vec{r}^{(0)} + \right) \\ + \vec{f}^{(n_{b}-1)} & = & - \frac{3}{\Delta b} \left( + \vec{r}^{(n_{b}-1)} + - \vec{r}^{(n_{b}-2)} + \right) + +Initialization of the flexible Gaussian chain in the absence of additional interactions +(e.g. excluded-volume interactions or confinement) +is performed by selecting the bond vectors from a Gaussian distribution with +a variance that is given by + +.. math:: + \langle + \left( + \vec{r}^{(n+1)} - \vec{r}^{(n)} + \right) + \left( + \vec{r}^{(n'+1)} - \vec{r}^{(n')} + \right) + \rangle = \frac{\Delta b}{3} \delta_{nn'} \mathbf{I} +which leads to a mean-square end-to-end distance +.. math:: + \langle + \vec{R}^{2} + \rangle = + \sum_{n=0}^{n_{b}-2} + \sum_{n'=0}^{n_{b}-2} + \langle + \left( + \vec{r}^{(n+1)} - \vec{r}^{(n)} + \right) \cdot + \left( + \vec{r}^{(n'+1)} - \vec{r}^{(n')} + \right) + \rangle + = \sum_{n=0}^{n_{b}-2} + \sum_{n'=0}^{n_{b}-2} + \Delta b \delta_{nn'} + = \Delta b (n_{b} - 1) + = L b + +which is consistent with the solution for a Gaussian random +walk polymer with length :math:`L = N b`, +where :math:`N` is the number of Kuhn lengths in the +chain. Polymer chain model B: shearable, stretchable wormlike chain ----------------------------------------------------------- +------------------------------------------------------------ We consider the shearable, stretchable wormlike chain potential, given by @@ -87,7 +152,7 @@ is the perpendicular component of the bond vector to the tangent vector. Polymer chain model C: shearable, stretchable wormlike chain with twist --------------------------------------------------------------------- +----------------------------------------------------------------------- We consider a closed ring polymer, where the :math:`n_{b}` bead is the same as the zeroth bead. We consider the shearable, stretchable wormlike chain potential with twist, given by From 65c99dec3f4df71cfc57999d1b1a9737b914d1d9 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Fri, 23 Oct 2020 16:42:42 -0700 Subject: [PATCH 11/15] Andy's initial documentation --- doc/source/bd_sim.rst | 55 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 55 insertions(+) diff --git a/doc/source/bd_sim.rst b/doc/source/bd_sim.rst index a8238cd..2a15804 100644 --- a/doc/source/bd_sim.rst +++ b/doc/source/bd_sim.rst @@ -3,6 +3,61 @@ Brownian Dynamics Simulations ============================= +Langevin equation for translation +--------------------------------- + +We consider a discrete chain of :math:`n_{b}` beads with positions :math:`\vec{r}^{(n)}`, +where the bead index :math:`n` runs from 0 to :math:`n_{b}-1`. +We consider a general potential energy :math:`E = E( \{ \vec{r} \} )`, where :math:`\{ \vec{r} \}` indicates +the full set of positions. +We define the potential forces on the beads to be + +.. math:: + \vec{f}_{E}^{(n)} = - \frac{\partial E}{\partial \vec{r}^{(n)}} + +The Langevin equation for the bead positions is given by + +.. math:: + \xi_{r} \frac{\partial \vec{r}^{(n)}}{\partial t} = \vec{f}_{E}^{(n)} + \vec{f}_{B}^{(n)} + +The Brownian force :math:`\vec{f}_{B}^{(n)}` is governed by the fluctuation dissipation theorem, +which states that :math:`\vec{f}_{B}^{(n)}` is a +Gaussian-distributed random force +that satisfies + +.. math:: + \langle \vec{f}_{B}^{(n)}(t) \rangle & = & 0, \\ + \langle \vec{f}_{B}^{(n)}(t) \vec{f}_{B}^{(n')}(t') \rangle + & = & + 2 k_{B} T \xi \delta (t - t') \delta_{nn'} \mathbf{I}. + +This stochastic differential equation is numerically integrated by +discretizing time in discrete time steps :math:`\delta t`. +Thus, the discrete time at the :math:`j`th time step is +given by :math:`t_{j} = \delta t (j-1)`, where :math:`t_{0} = 0`. +Based on this time discretization, we numerically integrate the Langevin +equation as + +.. math:: + \vec{r}^{(n)}_{j+1} = + \vec{r}^{(n)}_{j} + + \frac{\delta t}{\xi_{r}} \left( + \vec{f}_{E_{j}}^{(n)} + \vec{f}_{B_{j}}^{(n)} + \right) + +which suggests an explicit integration algorithm. + +The fluctuation dissipation for the discrete time + +.. math:: + \langle \vec{f}_{B_{j}}^{(n)} \rangle & = & 0, \\ + \langle \vec{f}_{B_{j}}^{(n)} \vec{f}_{B_{j'}}^{(n')} \rangle + & = & + \frac{2 k_{B} T \xi}{\delta t} \delta_{jj'} \delta_{nn'} \mathbf{I}. + +Thus, the value of :math:`\langle \vec{f}_{B_{j}}^{(n)}` is selected from a Gaussian distribution +with variance :math:`\frac{2 k_{B} T \xi}{\delta t}`. + Langevin equation for translation and rotation ---------------------------------------------- From 22a96e2c222a35df34a2d328fb96f786a269c1ac Mon Sep 17 00:00:00 2001 From: ajspakow Date: Sat, 24 Oct 2020 06:40:15 -0700 Subject: [PATCH 12/15] bd_sim doc additions --- doc/source/bd_sim.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/source/bd_sim.rst b/doc/source/bd_sim.rst index 2a15804..01a69ab 100644 --- a/doc/source/bd_sim.rst +++ b/doc/source/bd_sim.rst @@ -55,7 +55,7 @@ The fluctuation dissipation for the discrete time & = & \frac{2 k_{B} T \xi}{\delta t} \delta_{jj'} \delta_{nn'} \mathbf{I}. -Thus, the value of :math:`\langle \vec{f}_{B_{j}}^{(n)}` is selected from a Gaussian distribution +Thus, the value of :math:`\vec{f}_{B_{j}}^{(n)}` is selected from a Gaussian distribution with variance :math:`\frac{2 k_{B} T \xi}{\delta t}`. Langevin equation for translation and rotation From 445d412c5b2562e131d7027ab9559e5bb17add20 Mon Sep 17 00:00:00 2001 From: ajspakow Date: Tue, 27 Apr 2021 09:25:48 -0700 Subject: [PATCH 13/15] Added image --- chromo/image.py | 171 +++++++++++++++++++++++++++++++++++++ doc/source/poly_models.rst | 20 +++++ 2 files changed, 191 insertions(+) create mode 100644 chromo/image.py diff --git a/chromo/image.py b/chromo/image.py new file mode 100644 index 0000000..c7ec6f4 --- /dev/null +++ b/chromo/image.py @@ -0,0 +1,171 @@ +r""" +Imaging module - Generate image files from simulations for PyMol imaging + +Notes +----- + +""" + + +import numpy as np + + +def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limit_n = False, n_max = 100000, + max_method = 'mid_slice', add_nucleus = False, filename='r_poly.pdb', ring=False): + r""" + + Parameters + ---------- + r_poly : (num_beads, 3) float + Conformation of the chain subjected to active-Brownian forces + filename : str + File name to write the pdb file + ring : bool + Boolean to close the polymer into a ring + + Returns + ------- + + """ + + # Open the file + f = open(filename, 'w') + + atomname1 = "A1" # Chain atom type + resname = "SSN" # Type of residue (UNKnown/Single Stranded Nucleotide) + chain = "A" # Chain identifier + resnum = 1 + numresidues = len(r_poly[:, 0]) + descrip = "Pseudo atom representation of DNA" + chemicalname = "Body and ribbon spatial coordinates" + if len(meth_seq) == 0: + image_meth_seq = False + else: + image_meth_seq = True + + # Determine the bead indices to reduce the total represented to n_max if limit_n True + + if n_max >= numresidues: + limit_n = False + + if limit_n: + if max_method == 'mid_slice': + ind_save, connect_left, connect_right = find_ind_mid_slice(r_poly, n_max, ring) + else: + ind_save, connect_left, connect_right = find_ind_total(r_poly, ring) + + # Write the preamble to the pymol file + + f.write('HET %3s %1s%4d %5d %-38s\n' % (resname, chain, resnum, numresidues, descrip)) + f.write('HETNAM %3s %-50s\n' % (resname, chemicalname)) + f.write('FORMUL 1 %3s C20 N20 P21\n' % (resname)) + + # Write the conformation to the pymol file + + count = 0 + for ind in range(numresidues): + if ind_save[ind] == 1: + if image_meth_seq: + atomname = 'A' + str(int(meth_seq[ind])) + else: + atomname = atomname1 + f.write('ATOM%7d %4s %3s %1s %8.3f%8.3f%8.3f%6.2f%6.2f C\n' % + (count + 1, atomname, resname, chain, r_poly[ind, 0], r_poly[ind, 1], r_poly[ind, 2], 1.00, 1.00)) + count += 1 + numresidues_save = count + + # Add a nucleus bead to the pymol file + + atomname = 'AN' + chain = 'B' + r_com = np.mean(r_poly, axis = 0) + if add_nucleus: + f.write('ATOM%7d %4s %3s %1s %8.3f%8.3f%8.3f%6.2f%6.2f C\n' % + (count + 1, atomname, resname, chain, r_com[0], r_com[1], r_com[2], 1.00, 1.00)) + + # Define the connectivity in the chain + + count = 0 + for ind in range(numresidues): + if ind_save[ind] == 1: + if ind == 0: + ind_left = numresidues_save - 1 + else: + ind_left = count - 1 + if ind == numresidues - 1: + ind_right = 0 + else: + ind_right = count + 1 + + if connect_left[ind] == 1 and connect_right[ind] == 1: + f.write('CONECT%5d%5d%5d\n' % (count + 1, ind_left + 1, ind_right + 1)) + elif connect_left[ind] == 1 and connect_right[ind] == 0: + f.write('CONECT%5d%5d\n' % (count + 1, ind_left + 1)) + elif connect_left[ind] == 0 and connect_right[ind] == 1: + f.write('CONECT%5d%5d\n' % (count + 1, ind_right + 1)) +# elif connect_left[ind] == 0 and connect_right[ind] == 0: +# f.write('CONECT%5d\n' % (count + 1)) + count += 1 + + # Close the file + f.write('END') + f.close() + + return + + +def find_ind_mid_slice(r_poly, n_max, ring): + r""" + + """ + + # Find the value of the x-coordinate and sort the beads according to distance from mean + x_ave = np.mean(r_poly[:, 0]) + delta_x = r_poly[:, 0] - x_ave + ind_sort = np.argsort(np.abs(delta_x)) + + # Select the first n_max beads based on distance from the mean + ind_save = np.zeros(len(r_poly[:, 0])) + connect_left = np.zeros(len(r_poly[:, 0])) + connect_right = np.zeros(len(r_poly[:, 0])) + + for ind in range(n_max): + ind_save[ind_sort[ind]] = 1 + + # Determine whether adjacent beads are saved to define connections + for ind in range(n_max): + if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] - 1] == 1): + connect_left[ind_sort[ind]] = 1 + if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] + 1] == 1): + connect_right[ind_sort[ind]] = 1 + + # Remove the end connections if ring is false + if not ring: + connect_left[0] = 0 + + if not ring: + connect_right[-1] = 0 + + return ind_save, connect_left, connect_right + + +def find_ind_total(r_poly, ring): + r""" + + """ + + ind_save = np.ones(len(r_poly[:, 0])) + connect_left = np.ones(len(r_poly[:, 0])) + connect_right = np.ones(len(r_poly[:, 0])) + + if ring: + connect_left[0] = 1 + else: + connect_left[0] = 0 + + if ring: + connect_right[-1] = 1 + else: + connect_right[-1] = 0 + + return ind_save, connect_left, connect_right diff --git a/doc/source/poly_models.rst b/doc/source/poly_models.rst index 5587770..9077869 100644 --- a/doc/source/poly_models.rst +++ b/doc/source/poly_models.rst @@ -38,6 +38,26 @@ For ring polymers, the chain is discretized into segments of length bead at :math:`\vec{r}^{(n_{b} - 1)}` and the first bead at :math:`\vec{r}^{(0)}`. + +.. table:: + :widths: 30 30 30 30 30 + :align: center + + +-----------------+--------------+------------------+-------------------+-------------------+ + | model code | 'track_norm' | 'bond_contraint' | 'ring' | 'link_constraint' | + +=================+==============+==================+===================+===================+ + | 'gauss_chain' | False | False | True/False | False | + +-----------------+--------------+------------------+-------------------+-------------------+ + | 'wlc' | False | True | True/False | False | + +-----------------+--------------+------------------+-------------------+-------------------+ + | 'sswlc' | False | False | True/False | False | + +-----------------+--------------+------------------+-------------------+-------------------+ + | 'twlc' | True | True | True/False | True/False | + +-----------------+--------------+------------------+-------------------+-------------------+ + | 'tsswlc' | True | False | True/False | True/False | + +-----------------+--------------+------------------+-------------------+-------------------+ + + Polymer chain model A: flexible Gaussian chain ---------------------------------------------- From ace3a69eb066d7cc8227700d3fb9495ae9af0e2d Mon Sep 17 00:00:00 2001 From: ajspakow Date: Tue, 27 Apr 2021 17:50:47 -0700 Subject: [PATCH 14/15] Update image module --- chromo/image.py | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/chromo/image.py b/chromo/image.py index c7ec6f4..0d5184f 100644 --- a/chromo/image.py +++ b/chromo/image.py @@ -136,8 +136,12 @@ def find_ind_mid_slice(r_poly, n_max, ring): for ind in range(n_max): if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] - 1] == 1): connect_left[ind_sort[ind]] = 1 - if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] + 1] == 1): - connect_right[ind_sort[ind]] = 1 + if ind_sort[ind] == (len(r_poly[:, 0]) - 1): + if (ind_save[ind_sort[ind]] == 1) and (ind_save[0] == 1): + connect_right[ind_sort[ind]] = 1 + else: + if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] + 1] == 1): + connect_right[ind_sort[ind]] = 1 # Remove the end connections if ring is false if not ring: From b8e098a9bcf4b66e641a1407600084a16024d13e Mon Sep 17 00:00:00 2001 From: ajspakow Date: Thu, 29 Apr 2021 20:10:46 -0700 Subject: [PATCH 15/15] Image module updated --- chromo/image.py | 92 ++++++++++++++++++++++++++++--------------------- 1 file changed, 53 insertions(+), 39 deletions(-) diff --git a/chromo/image.py b/chromo/image.py index 0d5184f..948932f 100644 --- a/chromo/image.py +++ b/chromo/image.py @@ -11,13 +11,20 @@ def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limit_n = False, n_max = 100000, - max_method = 'mid_slice', add_nucleus = False, filename='r_poly.pdb', ring=False): + max_method = 'mid_slice', ind_save = np.array([]), + add_com = False, filename='r_poly.pdb', ring=False): r""" Parameters ---------- r_poly : (num_beads, 3) float Conformation of the chain subjected to active-Brownian forces + meth_seq : (num_beads) int + Epigenetic sequence (0 = No tails methylated, 1 = 1 tail methylated, 2 = 2 tails methylated) + hp1_seq : (num_beads) int + Number of tails with HP1 bound + limit_n : Boolean + filename : str File name to write the pdb file ring : bool @@ -25,6 +32,7 @@ def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limi Returns ------- + none """ @@ -45,14 +53,16 @@ def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limi # Determine the bead indices to reduce the total represented to n_max if limit_n True - if n_max >= numresidues: - limit_n = False - - if limit_n: - if max_method == 'mid_slice': - ind_save, connect_left, connect_right = find_ind_mid_slice(r_poly, n_max, ring) + if not ind_save.size == 0: + connect_left, connect_right = find_connect(ind_save, ring) else: - ind_save, connect_left, connect_right = find_ind_total(r_poly, ring) + if n_max >= numresidues: + limit_n = False + if limit_n: + if max_method == 'mid_slice': + ind_save, connect_left, connect_right = find_ind_mid_slice(r_poly, n_max, ring) + else: + ind_save, connect_left, connect_right = find_ind_total(r_poly, ring) # Write the preamble to the pymol file @@ -79,7 +89,7 @@ def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limi atomname = 'AN' chain = 'B' r_com = np.mean(r_poly, axis = 0) - if add_nucleus: + if add_com: f.write('ATOM%7d %4s %3s %1s %8.3f%8.3f%8.3f%6.2f%6.2f C\n' % (count + 1, atomname, resname, chain, r_com[0], r_com[1], r_com[2], 1.00, 1.00)) @@ -103,8 +113,8 @@ def gen_pymol_file(r_poly, meth_seq = np.array([]), hp1_seq = np.array([]), limi f.write('CONECT%5d%5d\n' % (count + 1, ind_left + 1)) elif connect_left[ind] == 0 and connect_right[ind] == 1: f.write('CONECT%5d%5d\n' % (count + 1, ind_right + 1)) -# elif connect_left[ind] == 0 and connect_right[ind] == 0: -# f.write('CONECT%5d\n' % (count + 1)) + elif connect_left[ind] == 0 and connect_right[ind] == 0: + f.write('CONECT%5d\n' % (count + 1)) count += 1 # Close the file @@ -122,33 +132,17 @@ def find_ind_mid_slice(r_poly, n_max, ring): # Find the value of the x-coordinate and sort the beads according to distance from mean x_ave = np.mean(r_poly[:, 0]) delta_x = r_poly[:, 0] - x_ave - ind_sort = np.argsort(np.abs(delta_x)) +# ind_sort = np.argsort(np.abs(delta_x)) + ind_sort = np.argsort(-delta_x) # Select the first n_max beads based on distance from the mean ind_save = np.zeros(len(r_poly[:, 0])) - connect_left = np.zeros(len(r_poly[:, 0])) - connect_right = np.zeros(len(r_poly[:, 0])) for ind in range(n_max): ind_save[ind_sort[ind]] = 1 # Determine whether adjacent beads are saved to define connections - for ind in range(n_max): - if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] - 1] == 1): - connect_left[ind_sort[ind]] = 1 - if ind_sort[ind] == (len(r_poly[:, 0]) - 1): - if (ind_save[ind_sort[ind]] == 1) and (ind_save[0] == 1): - connect_right[ind_sort[ind]] = 1 - else: - if (ind_save[ind_sort[ind]] == 1) and (ind_save[ind_sort[ind] + 1] == 1): - connect_right[ind_sort[ind]] = 1 - - # Remove the end connections if ring is false - if not ring: - connect_left[0] = 0 - - if not ring: - connect_right[-1] = 0 + connect_left, connect_right = find_connect(ind_save, ring) return ind_save, connect_left, connect_right @@ -159,17 +153,37 @@ def find_ind_total(r_poly, ring): """ ind_save = np.ones(len(r_poly[:, 0])) - connect_left = np.ones(len(r_poly[:, 0])) - connect_right = np.ones(len(r_poly[:, 0])) + connect_left, connect_right = find_connect(ind_save, ring) - if ring: - connect_left[0] = 1 - else: + return ind_save, connect_left, connect_right + + +def find_connect(ind_save, ring): + r""" + + + """ + connect_left = np.zeros(len(ind_save)) + connect_right = np.zeros(len(ind_save)) + + for ind in range(len(ind_save)): + if ind_save[ind] * ind_save[ind - 1] == 1: + connect_left[ind] = 1 + + if ind == (len(ind_save) - 1): + if ind_save[ind] * ind_save[0] == 1: + connect_right[ind] = 1 + else: + if ind_save[ind] * ind_save[ind + 1] == 1: + connect_right[ind] = 1 + + # Remove end connection if ring False + + if not ring: connect_left[0] = 0 - if ring: - connect_right[-1] = 1 - else: + if not ring: connect_right[-1] = 0 - return ind_save, connect_left, connect_right + return connect_left, connect_right +