[Swift-commit] r8138 - demo/xsede.2014.0425/src/md

[wilde at ci.uchicago.edu]

Author: wilde
Date: 2014-08-13 12:47:41 -0500 (Wed, 13 Aug 2014)
New Revision: 8138

Modified:
   demo/xsede.2014.0425/src/md/main.c
   demo/xsede.2014.0425/src/md/md.c
   demo/xsede.2014.0425/src/md/md.h
Log:
Renamed snap open/close functions. Disabled system(tar) stuff. Used integer snapid for trj file. Snapshot of trajectory is now done to a single .trj file.

Modified: demo/xsede.2014.0425/src/md/main.c
===================================================================
--- demo/xsede.2014.0425/src/md/main.c	2014-08-13 17:10:42 UTC (rev 8137)
+++ demo/xsede.2014.0425/src/md/main.c	2014-08-13 17:47:41 UTC (rev 8138)
@@ -12,7 +12,7 @@
 
 
 char *outfile = "md.dat";
-char *trjfile = "md.trj.tgz";
+char *trjfile = "md.trj";
 
 
 /******************************************************************************/
@@ -194,7 +194,7 @@
 
   simulate (step_num, step_print_num, step_print, step_print_index,
             np, nd, mass, potential, kinetic, e0,
-            dt, seed, outfile);
+            dt, seed, outfile, trjfile);
 
   ctime2 = cpu_time ( );
   ctime = ctime2 - ctime1;
@@ -203,10 +203,12 @@
   printf ( "  Elapsed cpu time for main computation:\n" );
   printf ( "  %f seconds.\n", ctime );
 
-
+#ifdef NOTDEF
   char tarcmd[2000];
   sprintf(tarcmd,"tar zcf %s md??.trj",trjfile);
   system(tarcmd);
+#endif
+
 /*
   Terminate.
 */

Modified: demo/xsede.2014.0425/src/md/md.c
===================================================================
--- demo/xsede.2014.0425/src/md/md.c	2014-08-13 17:10:42 UTC (rev 8137)
+++ demo/xsede.2014.0425/src/md/md.c	2014-08-13 17:47:41 UTC (rev 8138)
@@ -18,8 +18,8 @@
 void snap ( int np, int nd, double t, double pos[], double vel[], double f[],
   double acc[], double mass, double dt );
 
-static void snap_file_open(void);
-static void snap_file_close(void);
+static void trj_file_open(char *trjfile);
+static void trj_file_close(void);
 
 void simulate (int step_num, int step_print_num,
                int step_print, int step_print_index,
@@ -28,7 +28,8 @@
                double potential, double kinetic, double e0,
                double dt,
                int seed,
-               char* outfile)
+               char* outfile,
+               char* trjfile)
 {
   /*
     Allocate memory.
@@ -49,7 +50,7 @@
     printf ( "\n" );
     printf ( "  Initializing positions, velocities, and accelerations.\n" );
 
-    snap_file_open();
+    trj_file_open(trjfile);
 
   /*
     Set initial positions, velocities, and accelerations.
@@ -115,7 +116,7 @@
   free ( vel );
 
   fclose(ofile);
-  snap_file_close();
+  trj_file_close();
 }
 
 /******************************************************************************/
@@ -580,20 +581,22 @@
 }
 
 static int snapid = 0;
-static FILE *snap_file = NULL;
+static FILE *trj_file = NULL;
 
-static void snap_file_open()
+static void trj_file_open(char *trjfile)
 {
+#ifdef NOTDEF
   char snapfile[100];
   sprintf(snapfile, "md%02d.trj", snapid);
-  snap_file = fopen(snapfile, "w");
-  assert(snap_file != NULL);
+#endif
+  trj_file = fopen(trjfile, "w");
+  assert(trj_file != NULL);
 }
 
-static void snap_file_close()
+static void trj_file_close()
 {
-  fclose(snap_file);
-  snap_file = NULL;
+  fclose(trj_file);
+  trj_file = NULL;
 }
 
 void snap ( int np, int nd, double t, double pos[], double vel[], double f[],
@@ -603,8 +606,8 @@
 
   for ( j = 0; j < np; j++ )
   {
-    fprintf(snap_file, "%f s %f %f %f %s\n",
-            t, scale(pos[0+j*nd]), scale(pos[1+j*nd]), scale(pos[2+j*nd]), printinfo);
+    fprintf(trj_file, "%d s %f %f %f %s\n",
+            snapid, scale(pos[0+j*nd]), scale(pos[1+j*nd]), scale(pos[2+j*nd]), printinfo);
   }
 
   snapid++;

Modified: demo/xsede.2014.0425/src/md/md.h
===================================================================
--- demo/xsede.2014.0425/src/md/md.h	2014-08-13 17:10:42 UTC (rev 8137)
+++ demo/xsede.2014.0425/src/md/md.h	2014-08-13 17:47:41 UTC (rev 8138)
@@ -28,6 +28,7 @@
                double potential, double kinetic, double e0,
                double dt,
                int seed,
-               char* outfile);
+               char* outfile,
+               char* trjfile);
 
 #endif