Exemplo n.º 1
0
 def step_multi(self, step_num, SHOW_MODE=0):
     step_to_go = step_num
     hundredth = step_num / 100
     if step_num <= 0:
         print "step number should be positve integer"
     else:
         while step_to_go > 0:
             # pick a molecule and its new random position and angle
             ind, x, y, theta = self.get_new_conf()
             # get its old position and angle
             x_old, y_old, theta_old, typ_old = self.mol.conf[ind, :]
             # compute the energy of the old and new configuration,
             # respectively
             state_old, energy_old = inter_energy_multi(
                 ind, x_old, y_old, theta_old, typ_old, self.mol,
                 self.e_tables)
             state_new, energy_new = inter_energy_multi(
                 -1, x, y, theta, typ_old, self.mol, self.e_tables)
             if state_new:
                 p = min(math.exp(-(energy_new - energy_old)), 1)
                 if p > rd.random():
                     # TODO: finish the metropolis part
                     self.mol.update(ind, x, y, theta)
             step_to_go = step_to_go - 1
             if step_to_go % hundredth == 0:
                 if step_to_go != step_num:
                     print "%d / %d done" % (100 - step_to_go / hundredth,
                                             100)
Exemplo n.º 2
0
 def step_multi(self, step_num, SHOW_MODE=0):
     step_to_go = step_num
     hundredth = step_num/100
     if step_num <= 0:
         print "step number should be positve integer"
     else:
         while step_to_go > 0:
             # pick a molecule and its new random position and angle
             ind,x,y,theta = self.get_new_conf()
             # get its old position and angle
             x_old,y_old,theta_old,typ_old = self.mol.conf[ind,:]
             # compute the energy of the old and new configuration,
             # respectively
             state_old, energy_old = inter_energy_multi(ind,x_old,y_old,theta_old,typ_old,self.mol,self.e_tables)
             state_new, energy_new = inter_energy_multi(-1,x,y,theta,typ_old,self.mol,self.e_tables)
             if state_new:
                 p = min(math.exp(-(energy_new-energy_old)),1)
                 if p > rd.random():
                     # TODO: finish the metropolis part
                     self.mol.update(ind,x,y,theta)
             step_to_go = step_to_go - 1
             if step_to_go%hundredth == 0:
                 if step_to_go != step_num:
                     print "%d / %d done" % (100-step_to_go/hundredth,100)
Exemplo n.º 3
0
 def init_multi(self,setting = None):
     if setting:
         self.element_settings = setting
         self.element_type_num = len(setting)
     while self.mol.num_init < self.mol.num:
         for typ,num in enumerate(self.element_settings):
             print "type # %d has %d element" % (typ, num)
             i = 0
             while i < num:
                 ind,x,y,theta = self.get_new_conf()
                 state, energy = inter_energy_multi(self.mol.num_init,x,y,theta,typ+1,self.mol,self.e_tables)
                 if state:
                     self.mol.update(self.mol.num_init,x,y,0,typ+1)
                     self.mol.num_init = self.mol.num_init + 1
                     i = i + 1
             #print x,y,theta,self.mol.conf
             #print state, energy
             #self.show()
         else:
             continue
Exemplo n.º 4
0
 def init_multi(self, setting=None):
     if setting:
         self.element_settings = setting
         self.element_type_num = len(setting)
     while self.mol.num_init < self.mol.num:
         for typ, num in enumerate(self.element_settings):
             print "type # %d has %d element" % (typ, num)
             i = 0
             while i < num:
                 ind, x, y, theta = self.get_new_conf()
                 state, energy = inter_energy_multi(self.mol.num_init, x, y,
                                                    theta, typ + 1,
                                                    self.mol, self.e_tables)
                 if state:
                     self.mol.update(self.mol.num_init, x, y, 0, typ + 1)
                     self.mol.num_init = self.mol.num_init + 1
                     i = i + 1
             #print x,y,theta,self.mol.conf
             #print state, energy
             #self.show()
         else:
             continue