another way of prepping the data

wbailey · Aug 11, 2014 · b185c4f · b185c4f
1 parent 6f0f7ab
commit b185c4f
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Showing 2 changed files with 12 additions and 3 deletions.
diff --git 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
@@ -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);