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)
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()