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The classes in the util/ directory tree provide general utilities for scientific programming in C++. This directory was originally developed as part of the Simpatico molecular simulation package. It is maintained as a separate git repository to allow it to be used in other packages, and is used as a submodule of the simpatico git repository. A brief description of the contents of the various subdirectories of util/ is given in the CONTENTS file. Required Parent Directories --------------------------- The util package may be installed either as part of larger git repository, as a submodule, or as a standalone package. A standalone installation of the util package is a convenient place to work on development and testing of the util package itself. In either case, the util/ directory that contains the contents of the dmorse/util github repository must be a subdirectory of a directory named "src/", which should itself be a subdirectory of the root directory for the project. The required directory structure is thus ROOT/ ROOT/src/ ROOT/src/util where ROOT refers to the name of the root directory of the software project, and ROOT/src/util is a directory that was originally created by cloning the dmorse/util github repository, or by creating a submodule of an enclosing repository. If the util/ directory was created as a standalone directory by cloning the github repository, then it can be safely moved (using unix mv command) after it is created without disturbing synchronization with the server. Standalone Installation ----------------------- Instructions to create a standalone installation of util in a directory tree that is not part of a larger project: 1) Create the directory structure described above, in which the working copy of the git repository is located in directory ROOT/src/util. 2) Change directory (cd) to the ROOT/src/util directory. 3) From the ROOT/src/util directory, enter the command > .config/setup This will create directories named ROOT/bin and ROOT/scripts and will place copies of several files in these new directories as well as in the ROOT/src/ and ROOT/src/util directories. 4) Your PYTHONPATH must be set to allow python to find several module files that are installed in the ROOT/scripts/python directory. If your PYTHONPATH is already set up to allow you to compile simpatico in a separate directory on the same computer, then the PYTHONPATH should already include the corresponding simpatico/scripts/python directory of your simpatico installation. This directory contains identical copies of the required python modules. In this case, you do not need to further modify your python path. If you have not already set your PYTHONPATH to allow compilation of simpatico on the same computer, then you will need to modify your PYTHONPATH to include the ROOT/scripts/python directory of the standalone installation of the util package. 5) From the ROOT/src/util directory, invoke > make all Incorporation into a larger project ------------------------------------ When the util/ library is used as a component of a larger project, the util/ directory (i.e., the root directory of the util github repository) should be installed as a subdirectory of the src/ directory of the larger project. This is conveniently done by making the src/util directory of the larger project a git submodule that references the dmorse/util repository on github.com. The project should then use a system of makefiles consistent with those used within the util/ directory, which treats util/ as a subdirectory containing code that is enclosed in the Util C++ namespace. Makefile targets: ----------------- The makefile in src/util may be used to compile the classes in src/util. The most important targets are: make all make all *.o files in src/util make clean remove all *.o files in src/util
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Utility Classes for Scientific Computing (C++)
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