Exemplos de update_restraints em Python

Exemplo n.º 1

Arquivo: geometry_minimization.py Projeto: zhuligs/cctbx_project

 def update_cdl_restraints(self, macro_cycle=None):
     if (self.cdl_proxies is not None):
         from mmtbx.conformation_dependent_library import update_restraints
         if (macro_cycle is None):
             rc = update_restraints(self.pdb_hierarchy,
                                    self.restraints_manager.geometry,
                                    cdl_proxies=self.cdl_proxies,
                                    log=self.log,
                                    verbose=False)
         elif (macro_cycle > 0):
             rc = update_restraints(
                 self.pdb_hierarchy,
                 self.restraints_manager.geometry,
                 sites_cart=self.pdb_hierarchy.atoms().extract_xyz(),
                 cdl_proxies=self.cdl_proxies,
                 log=self.log,
                 verbose=False)

Exemplo n.º 2

Arquivo: geometry_minimization.py Projeto: dalekreitler/cctbx-playground

 def update_cdl_restraints(self, macro_cycle=None):
   if(self.cdl_proxies is not None):
     from mmtbx.conformation_dependent_library import update_restraints
     if(macro_cycle is None):
       rc = update_restraints(
         self.pdb_hierarchy,
         self.restraints_manager.geometry,
         cdl_proxies=self.cdl_proxies,
         log=self.log,
         verbose=False)
     elif(macro_cycle>0):
       rc = update_restraints(
         self.pdb_hierarchy,
         self.restraints_manager.geometry,
         sites_cart=self.pdb_hierarchy.atoms().extract_xyz(),
         cdl_proxies=self.cdl_proxies,
         log=self.log,
         verbose=False)