示例#1
0
文件: fields.py 项目: jorgehog/pyMD
    def update(self):
        
        self.T = sampler.getTemperature(self.region.atoms)
        self.updateLocal()  
    
#        print len(self.region.atoms), sampler.getNumberOfFrees(self.region.atoms)    
    
        for atom in self.region.atoms:

            if atom.sticky:
                continue
            

            self.apply(atom)
示例#2
0
文件: atoms.py 项目: jorgehog/pyMD
    def getTemperature(self):

            self.T = sampler.getTemperature(self.atoms, N=self.nFree, Ek=self.EkPrev)
            
            return self.T