diff --git a/C/molecular_dynamics/runner.c b/C/molecular_dynamics/runner.c index d7bba8a..210b782 100644 --- a/C/molecular_dynamics/runner.c +++ b/C/molecular_dynamics/runner.c @@ -3,16 +3,18 @@ #include "md_iterator.h" #include "md_systemenergy.h" #include "md.h" +#include "dbg.h" int main(void) { LennardJonesPotential *ljp = new_LennardJonesPotential(3.40, 0.997); MD_BoxParameters *mdb = new_MD_BoxParameters(10, 10, 10, 2.0 * ljp->sigma, 2.0); - MD_RunParameters *mdp = new_MD_RunParameters(0.0, 0.01, 2000, 500, 500); - int collection_size = mdb->Nx * mdb->Ny * mdb->Nz; - ParticleCollection *particle = new_ParticleCollection(collection_size); + MD_RunParameters *mdp = new_MD_RunParameters(0.0, 0.01, 1000, 200, 500); MD_Report *report = new_Report(); double box_length; + int collection_size = mdb->Nx * mdb->Ny * mdb->Nz; + ParticleCollection *particle = new_ParticleCollection(collection_size); + int report_interval = (mdp->iterations - mdp->equilibrium)/mdp->report_count; box_length = initialize_Collection(particle, mdb); @@ -45,6 +47,10 @@ int main(void) { destroy_SystemEnergy(energy); } + for (int i = 0; i < collection_size; i++) { + DEBUG_PRINT("%9.6f %9.6f %9.6f ", particle[i]->x, particle[i]->y, particle[i]->z); + } + destroy_Report(report); destroy_MD_BoxParameters(mdb); destroy_MD_RunParameters(mdp); diff --git a/C/molecular_dynamics/src/md_report.c b/C/molecular_dynamics/src/md_report.c index 26df1a1..1245b96 100644 --- a/C/molecular_dynamics/src/md_report.c +++ b/C/molecular_dynamics/src/md_report.c @@ -20,10 +20,13 @@ void print_Report(MD_Report *report) { printf("%9.6f ", report->pe); printf("%9.6f ", report->ke); printf("%9.6f ", report->te); + printf("%9.6f %9.6f %9.6f ", c[10]->x, c[10]->y, c[10]->z); + /* for (int i = 0; i < report->collection_size; i++) { printf("%9.6f %9.6f ", c[i]->x, c[i]->y); } + */ printf("\n"); fflush(stdout);