def limitTorsions(self, numTors, type, simpleModel=1):
"""sets number of torsions to specified number by inactivating either those which
move the fewest atoms or those which move the most. if number is > than
current but less than possible, torsions are reactivated
"""
print('lT: numTors=', numTors, ' type=', type)
allAts = self.allAtoms
root = self.ROOT
torscount = self.torscount
print('torscount=', torscount, end=' ')
#NB: torscount is not necessarily the max
#ie it could have been adjusted already
at0 = self.allAtoms[0]
if not hasattr(self, 'torTree') or not hasattr(at0, 'tt_ind'):
self.torTree = TorTree(self.parser, root)
torsionMap = self.torTree.torsionMap
torsionMapNum = len(torsionMap)
print('len(tm)=', torsionMapNum)
possibleTors = self.possible_torscount
if simpleModel:
self.setTorsions(numTors, type)
return
#FIX THIS: what if want to increase active torsions
if torscount == numTors:
msg = 'specified number==number present: no adjustment'
return 'msg'
elif torscount < numTors:
if torscount == possibleTors:
#if torscount==torsionMapNum:
msg = 'specified number == number possible: no adjustment'
return msg
else:
#in this case turn on as many as possible
#if numTors>=torsionMapNum:
if numTors >= possibleTors:
#turn on everything
delta = possibleTors - torscount
#delta = torsionMapNum - torscount
else:
delta = numTors - torscount
self.turnOnTorsions(delta, type)
else:
#torscount>numTors
#in this case turn them off
delta = torscount - numTors
self.turnOffTorsions(delta, type)
msg = str(delta) + ' torsions changed'
return msg
def buildTorsionTree(self):
if not hasattr(self, 'ROOT'):
print('must set ROOT first!')
return
self.torTree = TorTree(self.parser, self.ROOT)
