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Author: aslozada

field.dat

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lqt.xyz

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+74
+lqt
+H 0.0 0.0 0.0
+H 0.0 0.5 0.0
+H 0.0 1.0 0.0
+H 0.0 1.5 0.0
+H 0.0 2.0 0.0
+H 0.0 2.5 0.0
+H 0.0 3.0 0.0
+H 0.5 0.0 0.0
+H 0.5 0.5 0.0
+H 0.5 1.0 0.0
+H 0.5 1.5 0.0
+H 0.5 2.0 0.0
+H 0.5 2.5 0.0
+H 0.5 3.0 0.0
+H 1.0 0.0 0.0
+H 1.0 0.5 0.0
+H 1.5 0.0 0.0
+H 1.5 0.5 0.0
+H 4.0 0.0 0.0
+H 4.0 0.5 0.0
+H 4.0 1.0 0.0
+H 4.0 1.5 0.0
+H 4.0 2.0 0.0
+H 4.0 2.5 0.0
+H 4.0 3.0 0.0
+H 4.5 0.0 0.0
+H 4.5 0.5 0.0
+H 4.5 1.0 0.0
+H 4.5 1.5 0.0
+H 4.5 2.0 0.0
+H 4.5 2.5 0.0
+H 4.5 3.0 0.0
+H 5.0 3.0 0.0
+H 5.0 2.5 0.0
+H 5.0 0.0 0.0
+H 5.0 0.5 0.0
+H 5.5 0.0 0.0
+H 5.5 0.5 0.0
+H 5.5 1.0 0.0
+H 5.5 1.5 0.0
+H 5.5 2.0 0.0
+H 5.5 2.5 0.0
+H 5.5 3.0 0.0
+H 6.0 0.0 0.0
+H 6.0 0.5 0.0
+H 6.0 1.0 0.0
+H 6.0 1.5 0.0
+H 6.0 2.0 0.0
+H 6.0 2.5 0.0
+H 6.0 3.0 0.0
+H 6.5 0.0 0.0
+H 6.5 0.5 0.0
+H 9.0 2.5 0.0
+H 9.0 3.0 0.0
+H 9.5 2.5 0.0
+H 9.5 3.0 0.0
+H 10.0 2.5 0.0
+H 10.0 3.0 0.0
+H 10.5 2.5 0.0
+H 10.5 3.0 0.0
+H 10.0 0.0 0.0
+H 10.0 0.5 0.0
+H 10.0 1.0 0.0
+H 10.0 1.5 0.0
+H 10.0 2.0 0.0
+H 10.5 0.0 0.0
+H 10.5 0.5 0.0
+H 10.5 1.0 0.0
+H 10.5 1.5 0.0
+H 10.5 2.0 0.0
+H 11.0 2.5 0.0
+H 11.0 3.0 0.0
+H 11.5 2.5 0.0
+H 11.5 3.0 0.0

tc_v1.3.0.tcl

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+#----------------------------------------------------------------------
+#>@brief Display the VMD "dynamic" Field (beta, charge, occupancy, ...)"
+#>       Laboratory of Theoretical Chemistry - LQT
+#>@e-mail bug report to: [email protected]
+#>@note Revision history 
+#       07.11.2018
+#       14.11.2018 Release v_1.1.0
+#       22.11.2018 Release v_1.2.0
+#       31.08.2020 Release v_1.3.0
+#       Note: A Render is obtained with TachyonInternal 
+#---------------------------------------------------------------------
+#!/usr/bin/tclsh
+
+set PROG_NAME tc.tcl
+set VERSION v1.3.0
+
+proc display_usage {name argc} {
+     if { $argc < 0 } {
+        puts ""
+        puts "Not enough arguments in command line."
+        puts "Usage: vmd -xyz <file.xyz> -e $name -args -f <field-file> "
+        puts ""
+        puts "Options:"
+        puts "-h         Display this help."
+        puts "-v         Display the version of script."
+        puts "-f <field> Name field data file."
+        puts "-r (0|1)   Enable render"
+        puts ""
+        exit
+     }
+}
+
+proc display_version {name version} {
+    puts "$name $version"
+    puts "License GPLv3+: GNU GPL version 3 or later <http://gnu.org/license/gpl.html>."
+    puts "This a free software: you are free to change and redistributibe it."
+    puts "There is NO WARRANTY, to the extent permited by law."
+    puts ""
+    puts "Laboratory of Theoretical Chemistry, LQT -- UFSCar"
+    puts "e-mail: Report bug to: e-mail: [email protected]"
+    puts ""
+    exit
+}
+
+proc draw_field {data} {
+
+     set data_exists [file exist $data]
+
+     if { $data_exists == 0 } {
+         puts "No such file: $data. Check the name file."
+         exit
+     }
+
+     set data_name [open $data r]
+
+     set numframes [molinfo top get numframes]
+     set numatoms  [molinfo top get numatoms]
+
+     set min 9999.9
+     set max -9999.9
+
+     for {set k 0} {$k<($numatoms)} {incr k} {
+         set min_tmp [gets $data_name]
+     
+         if { $min_tmp < $min } {
+            set min $min_tmp
+         }
+     }
+
+     seek $data_name 0
+
+     for {set k 0} {$k<($numatoms)} {incr k} {
+         set max_tmp [gets $data_name]
+     
+         if { $max_tmp > $max } {
+            set max $max_tmp
+         }
+     }
+
+     set min -1.0
+     set max  1.0
+
+     seek $data_name 0
+
+     axes location LowerLeft
+
+     mol modcolor 0 top User
+     mol colupdate 0 top 1
+     mol scaleminmax top 0 $min $max
+ #    mol modstyle 0 0 CPK 0.5 0.0 10 0
+     mol modstyle 0 0 VDW 0.2 25.0
+
+     animate goto 0
+
+     for {set i 0} {$i<$numframes} {incr i} {
+
+         for {set j 0} {$j<($numatoms)} {incr j} {
+             set field [gets $data_name]
+             set atomsel [atomselect top "index $j" frame $i]
+             $atomsel set user $field
+             $atomsel delete
+         }
+     }
+}
+
+
+set num 1
+foreach args $argv {
+   switch $args {
+     -h {
+        display_usage $PROG_NAME $argv
+     }
+     -v {
+        display_version $PROG_NAME $VERSION
+     }
+     -f {
+          
+        if { $argc < 2 } {
+           puts "Not enough arguments in command line."
+           puts ""
+           exit
+      }
+
+        set data [lindex $argv 1]
+        draw_field $data
+
+
+        set show [lindex $argv 3]
+        if { $show == 0 } {
+           render TachyonInternal output.ppm
+        }
+
+     }
+   }
+
+  incr num
+}
+
+if { $show == 0 } {
+  exit
+}