[Swift-commit] r6585 - SwiftTutorials/CMTS_2013-06-17/namd_sweep

[wilde at ci.uchicago.edu]

Author: wilde
Date: 2013-06-17 15:23:15 -0500 (Mon, 17 Jun 2013)
New Revision: 6585

Added:
   SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsdx2.swift
Log:
new example.

Added: SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsdx2.swift
===================================================================
--- SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsdx2.swift	                        (rev 0)
+++ SwiftTutorials/CMTS_2013-06-17/namd_sweep/rmsdx2.swift	2013-06-17 20:23:15 UTC (rev 6585)
@@ -0,0 +1,56 @@
+type file;
+
+global string cwd = @arg("cwd",".");
+
+app (file blist) genConfigs (dir, string max, string delta)
+{
+  gensweep dir max delta stdout=@blist;
+}
+
+app (file rmsdout, file rmsd) rmsd (file i[], string id)
+{
+  rmsd id;
+}
+
+app (file plot_data) analyze (file[] rmsdfiles)
+{
+  analyze @filenames(rmsdfiles) stdout=@plot_data;
+}
+
+global file pdb      <"cg_clath_cage.pdb">;
+global file psf      <"cg_clath_cage.psf">;
+
+string sweepMax=@arg("max","0.6"), sweepDelta=@arg("delta","0.5");
+
+sweep(string beads[],string set)
+{
+  file rmsds[];
+  foreach beadid, i in beads {
+    file conf   <single_file_mapper; file=@strcat(set,"/CONF/",beadid,".conf")>;
+    file inp    <single_file_mapper; file=@strcat(set,"/PAR/", beadid,".inp")>;
+    file vmdtcl <single_file_mapper; file=@strcat(set,"/VMD/", beadid,".tcl")>;
+  
+    file log    <single_file_mapper; file=@strcat(set,"/OUT/", beadid,".log")>;
+    file dat    <single_file_mapper; file=@strcat(set,"/RMSD/",beadid,".dat")>;
+  
+    tracef("Processing bead ID %s\n", beadid);
+  
+    (log,dat) = rmsd([conf,pdb,psf,inp,vmdtcl], beadid);
+    rmsds[i] = dat;
+  }
+   
+  file plot_out <single_file_mapper; file=@strcat(set,"/OUT/plot_pd.txt")>;
+  plot_out = analyze(rmsds);
+}
+
+
+string bead_set_1[] = readData(genConfigs("0.2", "0.1"));
+
+# string bead_set_2[] = readData(genConfigs("0.5", "0.5"));
+
+sweep(bead_set_1,"set1");
+
+
+
+
+