def creatempsdimer(self, mpsin, mpsout):
mol = molecule()
mol.readmps(os.path.join(self.template, mpsin))
mol.shift(self.shift)
if self.rotation != None:
mol.rotate(self.rotation)
mol.writemps(os.path.join(self.path, mpsout))
def creatempsdimer(self,mpsin,mpsout):
mol=molecule()
mol.readmps(os.path.join(self.template,mpsin))
mol.shift(self.shift)
if self.rotation!=None:
mol.rotate(self.rotation)
mol.writemps(os.path.join(self.path,mpsout))
def createmonomer(self, infile, outfile):
mol1 = molecule()
print infile
mol1.readxyzfile(os.path.join(self.template, infile))
if self.shift != None:
mol1.shift(self.shift)
if self.rotation != None:
mol1.rotate(rotation)
mol1.writexyz(os.path.join(self.path, outfile), header=True)
def createmonomer(self,infile,outfile):
mol1=molecule()
print infile
mol1.readxyzfile(os.path.join(self.template,infile))
if self.shift!=None:
mol1.shift(self.shift)
if self.rotation!=None:
mol1.rotate(rotation)
mol1.writexyz(os.path.join(self.path,outfile),header=True)
def createdimer(self, infile):
mol1 = molecule()
mol1.readxyzfile(os.path.join(self.template, infile))
mol2 = mol1.copy()
if self.shift != None:
mol2.shift(self.shift)
if self.rotation != None:
mol2.rotate(rotation)
dimer = mol1 + mol2
dimer.writexyz(os.path.join(self.path, "system.xyz"), header=True)
def createdimer(self,infile):
mol1=molecule()
mol1.readxyzfile(os.path.join(self.template,infile))
mol2=mol1.copy()
if self.shift!=None:
mol2.shift(self.shift)
if self.rotation!=None:
mol2.rotate(rotation)
dimer=mol1+mol2
dimer.writexyz(os.path.join(self.path,"system.xyz"),header=True)