Esempio n. 1
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 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))
Esempio n. 2
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 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)) 
Esempio n. 3
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    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)
Esempio n. 4
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 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)      
Esempio n. 5
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    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)
Esempio n. 6
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    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)