"Extension of my first c++ Langevin project, now in 2D!"
First make sure that you have CMake and an C++ compiler environment installed.
Then open a terminal, go to the source directory and type the following commands:
$ mkdir build
$ cd build
$ cmake ..
$ make
NOTE: If this message is here, then due to time constraints I couldn't get fancy with cmake before turning this in. If that's the case, then the program IS working, I promise, but to get its output, you'll have to change the test_params.txt file in the main directory, then cd into build, run cmake .., make if you haven't, and finally just do make catch to run the "test" with your input file, and my premade grid of 50 particles in no potential field. The output will be located in the build/test directory under the name output.txt. Sorry for the mess.
Input format -- input parameter file should contain one line with all values space-separated as follows:
temperature (float) damping_coefficient (float) time_step (float) total_time (float) potential_energy_filename (string) particle_file_name (string).
For an example parameter file, see test_params.txt. Likewise, you can examine the included test_particles_50.txt and test_input.txt files for examples of a particle file, and a potential/force file.
Potential file format:
num_lines (int), followed by num_lines lines, each containing:
x_pos (float) y_pos (float) force_x_component (float) force_y_component (float). Yes, you have to put in the forces, and not the potentials.
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
Unit tests are documented within their respective test files, inside the test directory.
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*.txt files included, or your tests will fail.
From within the build directory, and only AFTER you have fully built the project (cmake and make), you can invoke make coverage to run the coverage test script, which will print out the unit test coverage of the langevin2D.cpp file, and where to find the gcov files for it, if you're interested.
- Have get_total_force_x() and get_total_force_y() methods incorporate the input forces. For some reason I can't get index-getting to work, but I can at least get other stuff done first. Also, these don't treat PBCs right now, due to how the neighbor lists are made.
- Have the step() function mark whether we need to update neighbor lists or not, instead of just updating them every 50 steps, which is costly but near-guaranteed to be OK...
- Write a python file for generating a movie of the simulation.
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.