/usr/share/pyshared/ase/md/md.py is in python-ase 3.6.0.2515-1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 | """Molecular Dynamics."""
import warnings
import numpy as np
from ase.optimize.optimize import Dynamics
from ase.data import atomic_masses
from ase.md.logger import MDLogger
class MolecularDynamics(Dynamics):
"""Base-class for all MD classes."""
def __init__(self, atoms, timestep, trajectory, logfile=None,
loginterval=1):
Dynamics.__init__(self, atoms, logfile=None, trajectory=trajectory)
self.dt = timestep
self.masses = self.atoms.get_masses()
if 0 in self.masses:
warnings.warn('Zero mass encountered in atoms; this will '
'likely lead to errors if the massless atoms '
'are unconstrained.')
self.masses.shape = (-1, 1)
if logfile:
self.attach(MDLogger(dyn=self, atoms=atoms, logfile=logfile),
interval=loginterval)
def run(self, steps=50):
"""Integrate equation of motion."""
f = self.atoms.get_forces()
if not self.atoms.has('momenta'):
self.atoms.set_momenta(np.zeros_like(f))
for step in xrange(steps):
f = self.step(f)
self.nsteps += 1
self.call_observers()
def get_time(self):
return self.nsteps * self.dt
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