81 lines
2.1 KiB
C++
81 lines
2.1 KiB
C++
/**
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* @file LennardJones_main.cc
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*
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* @author Jim Waters (jwaters6@gatech.edu)
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*
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* This program creates an instance of the LennardJones problem
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* class, and updates the velocities using a leapfrogging scheme
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* until a specified end time is reached.
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*
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* @see lennard_jones.h
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*/
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#include "lennard_jones.h"
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int main(int argc, char *argv[])
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{
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fx_module *root = fx_init(argc, argv, NULL);
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const char* fp;
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fp = fx_param_str(NULL, "data", "default.txt");
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Matrix atom_matrix;
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FILE *tree_file;
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double time = 0, time_step, stop_time;
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bool do_naive;
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LennardJones simulation;
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struct datanode* parameters = fx_submodule(root, "param");
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// Read Atom Matrix
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data::Load(fp, &atom_matrix);
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time_step = fx_param_double(0, "dt", 1.0e-3);
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stop_time = fx_param_double(0, "tf", 1.0e0);
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do_naive = fx_param_bool(0, "check", 0);
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tree_file = fopen("out_tree.dat", "w+");
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fx_timer_start(NULL, "Tree_Based");
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// Begin simulation, and run to end time.
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simulation.Init(atom_matrix, parameters);
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simulation.UpdateVelocities(time_step/2);
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while (time < stop_time){
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simulation.UpdateVelocities(time_step);
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simulation.UpdatePositions(time_step);
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time = time + time_step;
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}
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fx_timer_stop(NULL ,"Tree_Based");
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// Record final positions according to both methods.
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simulation.WritePositions(tree_file);
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// Record Naive data, compare to tree-base
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if (do_naive){
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LennardJones naive_test;
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FILE *naive_file;
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time = 0;
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naive_file = fopen("out_naive.dat", "w+");
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// Initialize and advance naive simulation
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Matrix naive_atom_matrix;
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naive_atom_matrix.Copy(atom_matrix);
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naive_test.InitNaive(naive_atom_matrix, parameters);
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naive_test.UpdateVelocities(time_step/2);
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while(time < stop_time){
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naive_test.UpdatePositions(time_step);
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naive_test.UpdateVelocities(time_step);
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time = time + time_step;
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}
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// Record results and compare to tree simulation
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naive_test.WritePositions(naive_file);
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fclose(naive_file);
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simulation.CompareToNaive(naive_atom_matrix);
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}
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fx_done(root);
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fclose(tree_file);
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}
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