Skip to content

Splitting out combinatoric contribution to free energy. #21

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
rpcollanton wants to merge 2 commits into
base: master
Choose a base branch
from
Draft

Splitting out combinatoric contribution to free energy. #21

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
ba19b8d
Added combinatoric contribution to free energy decomposition.
Oct 2, 2021
94520e4
Merge pull request #1 from dmorse/master
rpcollanton Apr 13, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
5 changes: 3 additions & 2 deletions src/pscf.fp.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -111,7 +111,7 @@ program pscf

!# ifdef DEVEL
! Variables for free energy decomposition
real(long) :: f_component(4) !
real(long) :: f_component(5) !
real(long) :: overlap(:,:) ! overlap integrals
allocatable :: overlap
!# endif
Expand Down Expand Up @@ -1170,7 +1170,8 @@ subroutine output_summary(prefix)
call output(f_component(1),'f_enthalpy')
call output(f_component(2),'f_head')
call output(f_component(3),'f_tail')
call output(f_component(4),'f_excess')
call output(f_component(4),'f_junction')
call output(f_component(5),'f_combinatoric')
!# endif

! Timing and resource statistics
Expand Down
7 changes: 5 additions & 2 deletions src/scf_mod.fp.f90
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -575,6 +575,7 @@ end function scf_stress
! f_comp(2) = conformational energy of first block
! f_comp(3) = conformational energy of last block
! f_comp(4) = junction translational energy (diblock)
! f_comp(5) = combinatoric contribution.
!
! b) Calculation of junction translational entropy is correct
! only for diblocks, for which there is only one junction
Expand Down Expand Up @@ -695,16 +696,18 @@ subroutine divide_energy(rho, omega, phi_chain, phi_solvent, Q, f_tot, f_comp, o
!## end do
!## fjct = fjct / rnodes
! --------------------------------------------
fcomb = 0.0_long
fjct = 0.0_long
do i=1, N_chain
fjct = fjct + phi_chain(i) / chain_length(i)
fcomb = fcomb + phi_chain(i) / chain_length(i) * ( log( phi_chain(i) ) - 1 )
end do
fjct = f_tot + fjct - enthalpy - fhead - ftail
fjct = f_tot - fcomb - enthalpy - fhead - ftail

f_comp(1) = enthalpy ! overall interaction energy
f_comp(2) = fhead ! conformational energy of first block
f_comp(3) = ftail ! conformational energy of last block
f_comp(4) = fjct ! junction translational energy (diblock)
f_comp(5) = fcomb ! combinatoric contribution

end subroutine divide_energy
!=============================================================
Expand Down