[Swift-commit] r5883 - SwiftApps/CMTS/rmsd

[davidk at ci.uchicago.edu]

Author: davidk
Date: 2012-08-01 14:08:19 -0500 (Wed, 01 Aug 2012)
New Revision: 5883

Modified:
   SwiftApps/CMTS/rmsd/plot_pd.pl
   SwiftApps/CMTS/rmsd/rmsd.swift
Log:
Fixes for post processing plot


Modified: SwiftApps/CMTS/rmsd/plot_pd.pl
===================================================================
--- SwiftApps/CMTS/rmsd/plot_pd.pl	2012-07-30 18:59:23 UTC (rev 5882)
+++ SwiftApps/CMTS/rmsd/plot_pd.pl	2012-08-01 19:08:19 UTC (rev 5883)
@@ -7,7 +7,7 @@
 # sweep the nonbonded parameter space
 
 # File names
-open (OFILE, ">", "rmsd_pd.dat");
+open (OFILE, ">", "output/rmsd_pd.dat");
 
 # Bead names
 my $b1name = "PX";
@@ -35,9 +35,9 @@
 
 	while ($b2<=$b2max)
 	{
-		if (-s "rmsd.$b1name${b1}_$b2name${b2}.dat")
+		if (-s "output/rmsd.$b1name${b1}_$b2name${b2}.dat")
 		{	
-			open(INPUT, "<", "rmsd.$b1name${b1}_$b2name${b2}.dat");
+			open(INPUT, "<", "output/rmsd.$b1name${b1}_$b2name${b2}.dat");
 			$_ = <INPUT>;
 
 			my @data = split(/ +/,$_);

Modified: SwiftApps/CMTS/rmsd/rmsd.swift
===================================================================
--- SwiftApps/CMTS/rmsd/rmsd.swift	2012-07-30 18:59:23 UTC (rev 5882)
+++ SwiftApps/CMTS/rmsd/rmsd.swift	2012-08-01 19:08:19 UTC (rev 5883)
@@ -5,9 +5,9 @@
   rmsd b1_val b2_val b1_name b2_name @namd_input_file @namd_params_file @vmd_script_file stdout=@o stderr=@e;
 }
 
-app (file plot_pd_f) plot_pd ()
+app (file plot_pd_stdout, file plot_pd_output) plot_pd (file[float][float] datfs)
 {
-   plot_pd stdout=@plot_pd_f;
+   plot_pd stdout=@plot_pd_stdout;
 }
 
 # Bead names
@@ -29,6 +29,7 @@
 file vmd_script <"rmsd.temp.tcl">;
 file psf <"cg_clath_cage.psf">;
 file pdb <"cg_clath_cage.pdb">;
+file[float][float] dats;
 
 foreach b1 in [b1min:b1max:delta] {
    foreach b2 in [b2min:b2max:delta] {
@@ -36,10 +37,12 @@
       file error <single_file_mapper; file=@strcat("logs/namd-", b1, "-", b2, ".err.txt")>;
       file dcd <single_file_mapper; file=@strcat("output/cg_clath_cage-", b1, "-", b2, ".dcd")>;
       file dat <single_file_mapper; file=@strcat("output/rmsd.", b1name, b1, "_", b2name, b2, ".dat")>;
+      dats[b1][b2] = dat;
       (output, error, dcd, dat) = rmsd(b1, b2, b1name, b2name, namd_input, namd_params, vmd_script, psf, pdb);
    }
 }
 
 # Post processing analysis
-file plot_pd_file <"output/plot_pd.txt">;
-plot_pd_file = plot_pd();
+file plot_pd_stdout <"output/plot_pd.txt">;
+file plot_pd_output <"output/rmsd_pd.dat">;
+(plot_pd_stdout, plot_pd_output) = plot_pd(dats);