Changeset 1175 for trunk/readexp.tcl
- Timestamp:
- Oct 24, 2011 11:17:42 PM (9 years ago)
- File:
-
- 1 edited
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trunk/readexp.tcl
r1166 r1175 191 191 # load the constrained parameters 192 192 atom_constraint_load 193 # construct tables of mapped atoms in rigid bodies 194 foreach phase $::expmap(phaselist) { 195 set expmap(rbatoms_$phase) {} 196 foreach bodnum [RigidBodyList] { 197 set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodnum] 1] 0] 3]] 198 foreach mapnum [RigidBodyMappingList $phase $bodnum] { 199 set atomnum [lindex [ReadRigidBodyMapping $phase $bodnum $mapnum] 0] 200 set st [lsearch $::expmap(atomlist_$phase) $atomnum] 201 set en [expr {$st+$natoms-1}] 202 set atoms [lrange $::expmap(atomlist_$phase) $st $en] 203 set expmap(rbatoms_$phase) [concat $expmap(rbatoms_$phase) $atoms] 204 } 205 } 206 } 193 207 set expgui(mapstat) 1 194 208 } … … 4191 4205 makeexprec "${key} LSTF" 4192 4206 setexp "${key} LSTF" [format "%5d" 0] 1 5 4207 # turn off the X refinement flags for the new body 4208 set st [lsearch $::expmap(atomlist_$phase) $firstatom] 4209 set natoms [llength [lindex [lindex [lindex [ReadRigidBody $bodytyp] 1] 0] 3]] 4210 set en [expr {$st+$natoms-1}] 4211 set atomlist [lrange $::expmap(atomlist_$phase) $st $en] 4212 atominfo $phase $atomlist xref set 0 4213 # redo the mapping to capture the newly mapped atoms 4214 mapexp 4193 4215 return $rbnum 4194 4216 }
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