if torComb.energy > sysInfo.max_energy():
subprocess.Popen(["rm",torComb.filename])
return
#Perform minimization
torComb.min_energy = TTEnergy.get_minimum_energy(torComb.filename)
print torComb.filename,torComb.min_energy
#Clean up some files
subprocess.Popen(["mv",torComb.filename+"_2",torComb.filename])
if __name__ == '__main__':
#SET UP DATASTRUCTURES
#Generate an array of atom objects
sysInfo = SysInfo(raw_input("Filename of Tinker XYZ coordinate file: "))
atoms = TTFiles.get_xyz(sysInfo.startFile)
#Evaluate energy of starting structure to obtain a reference point
sysInfo.startEnergy = TTEnergy.get_single_point_energy(sysInfo.startFile)
#Generate an array of torsion objects
torsions = assign_torsions(atoms)
#Populate system info & list of possible torsion angles
sysInfo.nTors = len(torsions)
while (not sysInfo.deltaPhiStatus):
sysInfo.deltaPhi = float(raw_input("Delta Phi - Angle step size: "))
sysInfo.deltaPhiStatus = check_deltaPhi(sysInfo.deltaPhi)
if not sysInfo.deltaPhiStatus:
print "\n------------------------------------------"
print "Delta phi does not divide evenly into 360."
subprocess.Popen(["rm", torComb.filename])
return
#Perform minimization
torComb.min_energy = TTEnergy.get_minimum_energy(torComb.filename)
print torComb.filename, torComb.min_energy
#Clean up some files
subprocess.Popen(["mv", torComb.filename + "_2", torComb.filename])
if __name__ == '__main__':
#SET UP DATASTRUCTURES
#Generate an array of atom objects
sysInfo = SysInfo(raw_input("Filename of Tinker XYZ coordinate file: "))
atoms = TTFiles.get_xyz(sysInfo.startFile)
#Evaluate energy of starting structure to obtain a reference point
sysInfo.startEnergy = TTEnergy.get_single_point_energy(sysInfo.startFile)
#Generate an array of torsion objects
torsions = assign_torsions(atoms)
#Populate system info & list of possible torsion angles
sysInfo.nTors = len(torsions)
while (not sysInfo.deltaPhiStatus):
sysInfo.deltaPhi = float(raw_input("Delta Phi - Angle step size: "))
sysInfo.deltaPhiStatus = check_deltaPhi(sysInfo.deltaPhi)
if not sysInfo.deltaPhiStatus:
print "\n------------------------------------------"
print "Delta phi does not divide evenly into 360."
