Changeset 1175 for trunk/readexp.tcl

Timestamp:

Oct 24, 2011 11:17:42 PM (9 years ago)

Author:

toby

Message:

update stable release to fix bugs & match sandbox: many RB updates; show RB atoms in phase

File:

• trunk/readexp.tcl (modified) (2 diffs)

trunk/readexp.tcl

@@ -191 +191 @@
     # load the constrained parameters
     atom_constraint_load
+    # construct tables of mapped atoms in rigid bodies
+    foreach phase $::expmap(phaselist) {
+        set expmap(rbatoms_$phase) {}
+        foreach bodnum [RigidBodyList] {
+            set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodnum] 1] 0] 3]]
+            foreach mapnum [RigidBodyMappingList $phase $bodnum] {
+                set atomnum [lindex [ReadRigidBodyMapping $phase $bodnum $mapnum] 0]
+                set st [lsearch $::expmap(atomlist_$phase) $atomnum]
+                set en [expr {$st+$natoms-1}]
+                set atoms [lrange $::expmap(atomlist_$phase) $st $en]
+                set expmap(rbatoms_$phase) [concat $expmap(rbatoms_$phase) $atoms]
+            }
+        }
+    }
     set expgui(mapstat) 1
 }
@@ -4191 +4205 @@
     makeexprec "${key} LSTF"
     setexp "${key} LSTF" [format "%5d" 0] 1 5
+    # turn off the X refinement flags for the new body
+    set st [lsearch $::expmap(atomlist_$phase) $firstatom]
+    set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodytyp] 1] 0] 3]]
+    set en [expr {$st+$natoms-1}]
+    set atomlist [lrange $::expmap(atomlist_$phase) $st $en]
+    atominfo $phase $atomlist xref set 0
+    # redo the mapping to capture the newly mapped atoms
+    mapexp
     return $rbnum
 }