[Swift-commit] r8307 - SwiftApps/ematter

[ketan at ci.uchicago.edu]

Author: ketan
Date: 2014-11-24 13:37:55 -0600 (Mon, 24 Nov 2014)
New Revision: 8307

Modified:
   SwiftApps/ematter/workflow.blues.swift
Log:
improve readability'


Modified: SwiftApps/ematter/workflow.blues.swift
===================================================================
--- SwiftApps/ematter/workflow.blues.swift	2014-11-24 18:38:28 UTC (rev 8306)
+++ SwiftApps/ematter/workflow.blues.swift	2014-11-24 19:37:55 UTC (rev 8307)
@@ -75,47 +75,45 @@
 file lammps_in <"in.lammps">;
 file lammps_geo <"AuTiO.geo">;
 file lammps_eam <"Au_u3.eam">;
-
 file lammps_dump <"lammps.dump">;
 
 file pizza_src<"lastlammpsdump2xyz.py">;
+file pasta_src<"pasta">;
 
 file xyz <"forsmeagol.xyz">;
 
 file fdf_in<"input_leads.fdf">;
+file fdf_v0<"input_t0.fdf">;
+file fdf_v1<"input_t1.fdf">;
+file fdf_proc_v1<"input_proc_t1.fdf">;
 
-file pasta_src<"pasta">;
-
 file smeagol_lead_out <"out.smeagol.lead">;
 file au3dm <"Au3.DM">;
 file au3hst <"Au3.HST">;
-file bulklft <"bulklft.DAT">;
-file bulkrgt <"bulkrgt.DAT">;
-
 file aupsf <"Au.psf">;
 file ausicpsf <"Au.sic.psf">;
 file opsf <"O.psf">;
 file osicpsf <"O.sic.psf">;
 file tipsf <"Ti.psf">;
 file tisicpsf <"Ti.sic.psf">;
+file smeagol_transport_out<"out.smeagol_transport">;
 
+file bulklft <"bulklft.DAT">;
+file bulkrgt <"bulkrgt.DAT">;
 
-file fdf_v0<"input_t0.fdf">;
-file smeagol_transport_out<"out.smeagol_transport">;
 file tio2auhm<"TiO2Au.HM">;
 file tio2audm<"TiO2Au.DM">;
 
-file fdf_v1<"input_t1.fdf">;
-file fdf_proc_v1<"input_proc_t1.fdf">;
-
-
 file smeagol_transport_outn[]<simple_mapper; location="smeagol_outn",
                               prefix="smeagol.", suffix=".out">;
 
-int rstart=1;
-int rend=2;
 file fdf_proc_vn[];
 
+int Vstart=1;
+int Vend=2;
+
+/* == End files and variable declaration == */
+
 /* == Invoke lammps == */
 (lammps_dump) = lammps_app (lammps_in, lammps_geo, lammps_eam);
 
@@ -147,9 +145,9 @@
 In a parallel 'foreach' loop, invoke gen_fdf and smeagol for the n V calculations
 == */
 
-foreach i in [rstart:rend]
+foreach i in [Vstart:Vend]
 {
-
+/* == generate fdfs for different voltages == */
 fdf_proc_vn[i]=gen_fdf(i,fdf_proc_v1);
 
 (smeagol_transport_outn[i]) = smeagol_vn_app(au3dm, au3hst,