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)