[Swift-commit] r2754 - SwiftApps/LigandAtlas

[noreply at svn.ci.uchicago.edu]

Author: aespinosa
Date: 2009-03-28 10:59:19 -0500 (Sat, 28 Mar 2009)
New Revision: 2754

Modified:
   SwiftApps/LigandAtlas/dock6.swift
Log:
Collective operations introduced in the workflow

Modified: SwiftApps/LigandAtlas/dock6.swift
===================================================================
--- SwiftApps/LigandAtlas/dock6.swift	2009-03-28 15:59:10 UTC (rev 2753)
+++ SwiftApps/LigandAtlas/dock6.swift	2009-03-28 15:59:19 UTC (rev 2754)
@@ -4,8 +4,23 @@
 type DOCKOut {}
 type Molout{}
 type DockRunSummary {}
-type Bcastout {}
+type file {}
 
+(external bout)bcast (Bin binary, Common flex_def, Common flex_tbl, Common grid_bmp, Common
+grid_in, Common grid_nrg, Common grid_out, Common rec_box, Common receptor,
+Common sample_grid, Common selected_spheres, Common template_in, Common vdw,
+Common awkscript)
+{
+        app {
+            bcast @filename(binary)  @filename(flex_def)
+            @filename(flex_tbl) @filename(grid_bmp) @filename(grid_in)
+            @filename(grid_nrg) @filename(grid_out) @filename(rec_box)
+            @filename(receptor) @filename(sample_grid)
+	    @filename(selected_spheres)
+            @filename(template_in) @filename(vdw) @filename(awkscript);
+        }
+}
+
 /*app (DOCKOut ofile, Molout moloutfile) rundock_zhao (Mol molfile, Bin binary, Common flex_def, Common
 flex_tbl, Common grid_bmp, Common grid_in, Common grid_nrg, Common grid_out,
 Common rec_box, Common receptor, Common sample_grid, Common selected_spheres,
@@ -14,7 +29,7 @@
 app (DOCKOut ofile) rundock_zhao (Mol molfile, Bin binary, Common flex_def, Common
 flex_tbl, Common grid_bmp, Common grid_in, Common grid_nrg, Common grid_out,
 Common rec_box, Common receptor, Common sample_grid, Common selected_spheres,
-Common template_in, Common vdw, Common awkscript)
+Common template_in, Common vdw, Common awkscript, external bout)
 {
    rundock_zhao @filename(molfile) @filename(binary) @filename(flex_def)
    @filename(flex_tbl) @filename(grid_bmp) @filename(grid_in)
@@ -50,6 +65,10 @@
   Common vdw <"common/vdw_AMBER_parm99.defn">;
   Common awkscript <"common/awkscript">;
 
+  external bout;
+
+  bout=bcast(binary, flex_def, flex_tbl, grid_bmp, grid_in, grid_nrg, grid_out, rec_box, receptor, sample_grid, selected_spheres, template_in, vdw, awkscript);
+
   foreach p,i in texts {
     /*DOCKOut r <regexp_mapper;  
              source=@p,  
@@ -63,32 +82,16 @@
              transform="result/\\1.mol2.scored"  
     >;*/
 
-   result[i] = rundock_zhao(p, binary, flex_def, flex_tbl, grid_bmp,
-  grid_in, grid_nrg, grid_out, rec_box, receptor, sample_grid,
-  selected_spheres, template_in, vdw, awkscript);
+  result[i] = rundock_zhao(p, binary, flex_def, flex_tbl, grid_bmp, grid_in,
+  grid_nrg, grid_out, rec_box, receptor, sample_grid, selected_spheres, template_in, vdw, awkscript, bout);
   }
+
+  
 }
  
 // Main
 
 DockRunSummary summary <"summary.txt">;
 DOCKOut result[];
-//Bcastout bout <"bcast.sig">; 
-Bin binary <"common/dock6.O3.cn">;
-  Common flex_def <"common/flex.defn">;
-  Common flex_tbl <"common/flex_drive.tbl">;
-  Common grid_bmp <"common/grid.bmp">;
-  Common grid_in <"common/grid.in">;
-  Common grid_nrg <"common/grid.nrg">;
-  Common grid_out <"common/grid.out">;
-  Common rec_box <"common/rec_box.pdb">;
-  Common receptor <"common/receptor_charged.mol2">;
-  Common sample_grid <"common/sample_grid.in">;
-  Common selected_spheres <"common/selected_spheres.sph">;
-  Common template_in <"common/template.in">;
-  Common vdw <"common/vdw_AMBER_parm99.defn">;
-  Common awkscript <"common/awkscript">;
-  Bcastout bout;
-
 result=doall(texts);
 summary = sumdockresults(result);