[Swift-commit] r6564 - SwiftTutorials/CMTS_2013-06-17/namd_sweep

[wilde at ci.uchicago.edu]

Author: wilde
Date: 2013-06-16 13:15:26 -0500 (Sun, 16 Jun 2013)
New Revision: 6564

Modified:
   SwiftTutorials/CMTS_2013-06-17/namd_sweep/README
   SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsd.swift
Log:
Update README with run instructions; pretty up the trace.

Modified: SwiftTutorials/CMTS_2013-06-17/namd_sweep/README
===================================================================
--- SwiftTutorials/CMTS_2013-06-17/namd_sweep/README	2013-06-16 18:09:49 UTC (rev 6563)
+++ SwiftTutorials/CMTS_2013-06-17/namd_sweep/README	2013-06-16 18:15:26 UTC (rev 6564)
@@ -19,5 +19,8 @@
 
   PATH=$PATH:$PWD  # Note: must use $PWD, not "." !!!
 
-  swift rmsd.swift -cwd=$PWD -max=0.0 -delta=0.5
+  swift rmsd.swift -cwd=$PWD -max=0.0 -delta=0.5  # 1 param set
 
+  swift rmsd.swift -cwd=$PWD -max=1.0 -delta=0.5  # 9 param sets (3 x 3)
+
+

Modified: SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsd.swift
===================================================================
--- SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsd.swift	2013-06-16 18:09:49 UTC (rev 6563)
+++ SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsd.swift	2013-06-16 18:15:26 UTC (rev 6564)
@@ -26,7 +26,6 @@
 
 string beadids[] = readData(genConfigs(sweepMax, sweepDelta));
 
-trace("Processing these bead IDs:", beadids);
 
 foreach beadid, i in beadids {
   file conf   <single_file_mapper; file=@strcat("CONF/",beadid,".conf")>;
@@ -36,6 +35,8 @@
   file log    <single_file_mapper; file=@strcat("OUT/", beadid,".log")>;
   file dat    <single_file_mapper; file=@strcat("RMSD/",beadid,".dat")>;
 
+  tracef("Processing bead ID %s\n", beadid);
+
   (log,dat) = rmsd([conf,pdb,psf,inp,vmdtcl], beadid);
   rmsds[i] = dat;
 }