Changeset 1100 for branches

Timestamp:

Dec 15, 2010 2:53:16 PM (13 years ago)

Author:

toby

Message:

fix RB

File:

• branches/sandbox/rb.tcl (modified) (5 diffs)

branches/sandbox/rb.tcl

@@ -560 +560 @@
         rmsout } [FitBodyOrigin $Euler $cell $ortholist $useflag $fraclist $origin] {}
     puts "start rms = $startrms"
+    set rmsprev $startrms
     puts "new origin = $origin"
     for {set i 0} {$i < $ncycle} {incr i} {
@@ -571 +572 @@
             fracout 
             rmsout } [FitBodyOrigin $Euler $cell $ortholist $useflag $fraclist $origin] {}
-        if {$rms > (1.1 * $rmsprev) + 0.01
-        puts "rms = $rms, new origin = $origin"
+        if {$rms > (1.1 * $rmsprev) + 0.01} {
+            puts "rms = $rms, new origin = $origin"
+            set rmsprev $rms
+        }
     }   
     #proc FitBodyOrigin {Euler cell ortholist useflag fraclist origin} 
     #return "$neworig $rms $fracout $rmsout"
     set fmt  {"%8.5f %8.5f %8.5f     %8.5f %8.5f %8.5f   %6.3f"}
-    foreach fracin $fraclist fraccalc $fracout rms $rmsout {
-        puts "[eval format $fmt $fracin $fraccalc $rms]"
-    }
+    foreach fracin $fraclist fraccalc $fracout rmsi $rmsout {
+        puts "[eval format $fmt $fracin $fraccalc $rmsi]"
+    }
+    return [list $origin $Euler $rms $fracout $rmsout]
 }
 
@@ -731 +735 @@
 #RunRecalcRBCoords
 
+puts "Test FitBody"
 set fraclist {
     { 0.5483305238484277 0.4887545024531055 0.6167996784631056 }
@@ -757 +762 @@
 set origin ".0 .0 .0"
 #set Euler  {{1 13} {2 17} {3 19}}
-set Euler  {{1 0} {2 180} {3 0}}
+#set Euler  {{1 0} {2 180} {3 0}}
+set Euler  {{1 0} {2 0} {3 0}}
 
 #puts [La::show $xform]
-FitBody $Euler $cell $ortholist $useflag $fraclist $origin 30
+puts "out: [FitBody $Euler $cell $ortholist $useflag $fraclist $origin 30]"
 
 
@@ -782 +788 @@
 set coordlist [zmat2coord $atmlist]
 set i 0
+puts "\nZmatrix in"
 foreach line $atmlist {
     incr i
     puts "$i) $line"
 }
+puts "Cartesian out"
 foreach line $coordlist {
     puts [eval format "%-4s%10.5f%10.5f%10.5f" $line]