##Current Code Coverage 100.00%
This is a Langevin Dynamics simulator in C++, using the Euler integration scheme with no interpolation (a discrete potential and force).
First make sure that you have CMake and a C++ compiler environment installed.
BEFORE YOU BUILD the project, place input file with exact name "input.txt" in the main directory, and the potential table it points to. See pot_example.txt for an example potential table.
Then open a terminal, go to the source directory and type the following commands:
$ mkdir build
$ cd build
$ cmake ..
$ make
After building this project you may run its unit tests by using these commands:
$ make test # To run all tests via CTest
$ make catch # Run all tests directly, showing more details to you
Right now the tests are set to run all and reports all at once, too. Use catch to see if an individual test is failing. DO NOT EDIT the test_input.txt file, or your tests will fail.
Tests are as follows:
* `eta_test.cpp` : This tests whether my random process (eta) is giving different numbers whenever it's called.
* `get_pos_test.cpp` : This makes sure the index-grabbing function works appropriately.
* `pbc_test.cpp` : This tests whether the Periodic Boundary Conditions are working.
* `print_test.cpp` : This ensures that the program prints to a file appropriately.
* `read_data_test.cpp` : This makes sure that the program can read the parameter file.
* `read_test.cpp` : This tests whether the file-reader is reading a sample file appropriately
* `setup_test.cpp` : This tests that all the set-value functions for the Langevin class are working.
* `timestep_test.cpp` : This makes sure that the particle's position moves when the `step()` function is called.
For now, I've been unable to convince Travis to play nice with an automated test for this. To see it for yourself, you'll have to run a command. From within the build directory, you can run:
$ make coverage
This will run gcov on the Langevin cpp file, and report the code coverage to the terminal.
To run the program, edit the input.txt file in the main to your choosing, then enter your build directory and simply run the command:
$ make sim
This will detect your input file and generate an output file titled "output.dat" within the build directory. Astute observers will see that there is a make run command. DO NOT USE this command. As it is implemented right now, make sim is the only command that totally fulfills the file copying necessary.
Input format -- input file should contain one line with all values space-separated as follows:
initial_position (float) initial_velocity (float) temperature (float) damping_coefficient (float) time_step (float) total_time (float) potential_energy_filename (string).
- Possibly add an interpolation method for the integrator.
- Learn more CMake and fix the workaround with the .sim.sh script.
This program is Free Software: You can use, study share and improve it at your will. Specifically you can redistribute and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.