Changeset 1102

Timestamp:

Dec 21, 2010 11:19:01 AM (10 years ago)

Author:

toby

Message:

make rb tcl8.4 compatible

File:

• branches/sandbox/rb.tcl (modified) (4 diffs)

branches/sandbox/rb.tcl

@@ +1 @@
+# test code (package already loaded in expgui)
+lappend auto_path [file dirname [info script]]
+package require La
+
 #============================================================================
 # rigid body EXP editing (to move into readexp.tcl)
@@ -323 +327 @@
 #============================================================================
 
-package require La
-
 # Use the GSAS geometry program to compute a set of cartesian coordinates for a 
 # set of atoms in a .EXP file and provide the origin shift and Euler angles needed to 
@@ -506 +508 @@
     set CBSTAR [expr { ($CA*$CG-$CB)/($SA*$SC) }]    ;#! cos(Beta*)
     set CCSTAR [expr { ($CA*$CB-$CG)/($SA*$SB) }]    ;#! cos(Gamma*)
-    set SASTAR [expr { sqrt(max(0.0,1.0-$CASTAR**2)) }]    ;#! sin(Alpha*)
-    set SBSTAR [expr { sqrt(max(0.0,1.0-$CBSTAR**2)) }]    ;#! sin(Beta*)
-    set SCSTAR [expr { sqrt(max(0.0,1.0-$CCSTAR**2)) }]    ;#! sin(Gamma*)
+    set SASTAR [expr { sqrt(1.0-($CASTAR*$CASTAR*2)) }]    ;#! sin(Alpha*)
+    set SBSTAR [expr { sqrt(1.0-($CBSTAR*$CBSTAR*2)) }]    ;#! sin(Beta*)
+    set SCSTAR [expr { sqrt(1.0-($CCSTAR*$CCSTAR*2)) }]    ;#! sin(Gamma*)
 
     set A  "2 3 3      $a 0 0    0 $b 0    0 0 $c"
@@ -626 +628 @@
         foreach var {x y z} v1 $frac v2 $coord abc [lrange $cell 0 2] {
             set dv [expr {($v2 - $v1)}]
-            set dvs [expr {$dvs + $dv**2}]
-            set sumdvs [expr {$sumdvs + $dv**2}]
+            set dvs [expr {$dvs + $dv*$dv}]
+            set sumdvs [expr {$sumdvs + $dv*$dv}]
             if {$use} {set sum($var) [expr {$sum($var) + $dv}]}
         }