[Swift-commit] r8130 - SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md

[wozniak at ci.uchicago.edu]

Author: wozniak
Date: 2014-08-13 11:23:58 -0500 (Wed, 13 Aug 2014)
New Revision: 8130

Modified:
   SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/main.c
   SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c
   SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.h
Log:
Split out new function simulate() 


Modified: SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/main.c
===================================================================
--- SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/main.c	2014-08-13 16:23:07 UTC (rev 8129)
+++ SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/main.c	2014-08-13 16:23:58 UTC (rev 8130)
@@ -86,8 +86,8 @@
   int step;
   int step_num;
   int step_print;
-  int step_print_index;
-  int step_print_num=10;
+  int step_print_index = 0;
+  int step_print_num = 10;
   double *vel;
 
   timestamp ( );
@@ -239,10 +239,6 @@
   FILE *ofile = fopen(outfile,"w");
   fprintf (ofile, "      Step      Potential       Kinetic        RelativeErr\n" );
 
-  step_print = 0;
-  step_print_index = 0;
-
-  step = 0;
   printf ( "  %8d  %14f  %14f  %14e\n",
     step, potential, kinetic, ( potential + kinetic - e0 ) / e0 );
   fprintf ( ofile, "  %8d  %14f  %14f  %14e\n",
@@ -252,22 +248,13 @@
 
   ctime1 = cpu_time ( );
 
-  for ( step = 1; step <= step_num; step++ )
-  {
-    compute ( np, nd, pos, vel, mass, force, &potential, &kinetic );
+  simulate (step_num, step_print_num, step_print, step_print_index,
+            np, nd, pos, vel,
+            mass, force, acc,
+            potential, kinetic, e0,
+            dt,
+            ofile);
 
-    if ( step == step_print )
-    {
-      printf ( "  %8d  %14f  %14f  %14e\n", step, potential, kinetic,
-       ( potential + kinetic - e0 ) / e0 );
-      fprintf ( ofile, "  %8d  %14f  %14f  %14e\n", step, potential, kinetic,
-       ( potential + kinetic - e0 ) / e0 );
-      step_print_index = step_print_index + 1;
-      step_print = ( step_print_index * step_num ) / step_print_num;
-    snap ( np, nd, pos, vel, force, acc, mass, dt );
-    }
-    update ( np, nd, pos, vel, force, acc, mass, dt );
-  }
   ctime2 = cpu_time ( );
   ctime = ctime2 - ctime1;
 

Modified: SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c
===================================================================
--- SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c	2014-08-13 16:23:07 UTC (rev 8129)
+++ SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c	2014-08-13 16:23:58 UTC (rev 8130)
@@ -5,22 +5,44 @@
 
 #include "md.h"
 
-void compute ( int np, int nd, double pos[], double vel[], 
-  double mass, double f[], double *pot, double *kin );
-double cpu_time ( void );
+double scale_factor = 2.5, scale_offset = -2.0;
+char *printinfo = "0.05 1.0 0.2 0.05 50.0 0.1";
+
+
 double dist ( int nd, double r1[], double r2[], double dr[] );
-void initialize ( int np, int nd, double box[], int *seed, double pos[], 
-  double vel[], double acc[] );
+
 double r8_uniform_01 ( int *seed );
-void timestamp ( void );
-void update ( int np, int nd, double pos[], double vel[], double f[], 
+void update ( int np, int nd, double pos[], double vel[], double f[],
   double acc[], double mass, double dt );
-void snap ( int np, int nd, double pos[], double vel[], double f[], 
+void snap ( int np, int nd, double pos[], double vel[], double f[],
   double acc[], double mass, double dt );
 
-double scale_factor = 2.5, scale_offset = -2.0;
-char *printinfo = "0.05 1.0 0.2 0.05 50.0 0.1";
+void simulate (int step_num, int step_print_num,
+               int step_print, int step_print_index,
+               int np, int nd, double pos[], double vel[],
+               double mass, double force[], double acc[],
+               double potential, double kinetic, double e0,
+               double dt,
+               FILE* ofile)
+{
+  for (int step = 1; step <= step_num; step++ )
+  {
+    compute ( np, nd, pos, vel, mass, force, &potential, &kinetic );
 
+    if ( step == step_print )
+    {
+      printf ( "  %8d  %14f  %14f  %14e\n", step, potential, kinetic,
+               ( potential + kinetic - e0 ) / e0 );
+      fprintf ( ofile, "  %8d  %14f  %14f  %14e\n", step, potential, kinetic,
+                ( potential + kinetic - e0 ) / e0 );
+      step_print_index = step_print_index + 1;
+      step_print = ( step_print_index * step_num ) / step_print_num;
+      snap ( np, nd, pos, vel, force, acc, mass, dt );
+    }
+    update ( np, nd, pos, vel, force, acc, mass, dt );
+  }
+}
+
 /******************************************************************************/
 
 void compute ( int np, int nd, double pos[], double vel[], 

Modified: SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.h
===================================================================
--- SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.h	2014-08-13 16:23:07 UTC (rev 8129)
+++ SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.h	2014-08-13 16:23:58 UTC (rev 8130)
@@ -11,4 +11,22 @@
 extern double scale_factor, scale_offset;
 extern char *printinfo;
 
+double cpu_time ( void );
+
+void timestamp ( void );
+
+void initialize ( int np, int nd, double box[], int *seed, double pos[],
+  double vel[], double acc[] );
+
+void compute ( int np, int nd, double pos[], double vel[],
+  double mass, double f[], double *pot, double *kin );
+
+void simulate (int step_num, int step_print_num,
+               int step_print, int step_print_index,
+               int np, int nd, double pos[], double vel[],
+               double mass, double force[], double acc[],
+               double potential, double kinetic, double e0,
+               double dt,
+               FILE* ofile);
+
 #endif