[Swift-commit] r8132 - SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md

[wozniak at ci.uchicago.edu]

Author: wozniak
Date: 2014-08-13 11:35:59 -0500 (Wed, 13 Aug 2014)
New Revision: 8132

Modified:
   SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c
Log:
Make one big TRJ file


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 16:30:05 UTC (rev 8131)
+++ SwiftTutorials/ATPESC_2014-08-14/swift-t/examples/05-md/md.c	2014-08-13 16:35:59 UTC (rev 8132)
@@ -1,3 +1,4 @@
+# include <assert.h>
 # include <stdlib.h>
 # include <stdio.h>
 # include <time.h>
@@ -17,6 +18,9 @@
 void snap ( int np, int nd, double pos[], double vel[], double f[],
   double acc[], double mass, double dt );
 
+static void snap_file_open(void);
+static void snap_file_close(void);
+
 void simulate (int step_num, int step_print_num,
                int step_print, int step_print_index,
                int np, int nd,
@@ -44,6 +48,9 @@
 
     printf ( "\n" );
     printf ( "  Initializing positions, velocities, and accelerations.\n" );
+
+    snap_file_open();
+
   /*
     Set initial positions, velocities, and accelerations.
   */
@@ -108,6 +115,7 @@
   free ( vel );
 
   fclose(ofile);
+  snap_file_close();
 }
 
 /******************************************************************************/
@@ -572,22 +580,32 @@
 }
 
 static int snapid = 0;
+static FILE *snap_file = NULL;
 
+static void snap_file_open()
+{
+  char snapfile[100];
+  sprintf(snapfile, "md%02d.trj", snapid);
+  snap_file = fopen(snapfile, "w");
+  assert(snap_file != NULL);
+}
+
+static void snap_file_close()
+{
+  fclose(snap_file);
+  snap_file = NULL;
+}
+
 void snap ( int np, int nd, double pos[], double vel[], double f[], 
   double acc[], double mass, double dt )
 {
   int j;
-  
-  char snapfile[100];
-  sprintf(snapfile, "md%02d.trj", snapid);
 
-  FILE *sf = fopen(snapfile, "w");
-
   for ( j = 0; j < np; j++ )
   {
-    fprintf(sf, "s %f %f %f %s\n", scale(pos[0+j*nd]), scale(pos[1+j*nd]), scale(pos[2+j*nd]), printinfo);
+    fprintf(snap_file, "s %f %f %f %s\n",
+            scale(pos[0+j*nd]), scale(pos[1+j*nd]), scale(pos[2+j*nd]), printinfo);
   }
 
-  fclose(sf);
   snapid++;
 }