TABLE OF CONTENTS
::pwtk::pwi::fixAtomsRange
SYNOPSIS
proc ::pwtk::pwi::fixAtomsRange {firstAtom lastAtom {fixString "0 0 0"}} {
PURPOSE
Fix range of atoms by setting if_pos(:) flags to $fixString
ARGUMENTS
- firstAtom,lastAtom -- range of atoms (from,to) to be immobilized, lastAtom can be also "end"
- fixString -- list of if_pos(:) values (optional, default = {0 0 0})
SOURCE
# replace "end" with number-of-atoms set lastAtom [regsub {^end} $lastAtom [::pwtk::pwi::getNAtoms]] set firstAtom [::pwtk::evalExpr $firstAtom] set lastAtom [::pwtk::evalExpr $lastAtom] fixAtoms $firstAtom-$lastAtom $fixString }