Python potential_mm_f2py_ar Examples

Example #1

File: Potential.py Project: 213r/MolecularSimulation

 def calc(self):
     positions = self.mol.get_positions() 
     atomnumbers = self.mol.get_atomnumbers()
     #self.energy, self.forces = potential_mm_cython(positions, atomnumbers, self.rlimit) 
     #print positions.T 
     self.energy, forces = potential_mm_f2py_ar(positions.T, self.rlimit, self.check_pbc, self.box, self.invbox) 
     self.forces = forces.T 
     self.mol.set_potential_energy(self.energy)
     self.mol.set_forces(self.forces) 

Example #2

File: do.py Project: 213r/MolecularSimulation

from Potential_MM_f2py import potential_mm_f2py_ar, potential_mm_f2py_mc_hcoohar, potential_qmmm_f2py_hcooh_ar

ar =  
a = potential_mm_f2py_ar()