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Update examples to use Python API constants

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This commit is contained in:
Richard Berger
2020-09-16 16:10:43 -04:00
parent c82df186b5
commit e6703019bc
4 changed files with 33 additions and 34 deletions
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25
examples/python/py_nve.py
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@ -1,12 +1,12 @@
from __future__ import print_function
import lammps
from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE
import ctypes
import traceback
import numpy as np
class LAMMPSFix(object):
def __init__(self, ptr, group_name="all"):
self.lmp = lammps.lammps(ptr=ptr)
self.lmp = lammps(ptr=ptr)
self.group_name = group_name
class LAMMPSFixMove(LAMMPSFix):
@ -39,14 +39,14 @@ class NVE(LAMMPSFixMove):
assert(self.group_name == "all")
def init(self):
dt = self.lmp.extract_global("dt", 1)
ftm2v = self.lmp.extract_global("ftm2v", 1)
self.ntypes = self.lmp.extract_global("ntypes", 0)
dt = self.lmp.extract_global("dt", LAMMPS_DOUBLE)
ftm2v = self.lmp.extract_global("ftm2v", LAMMPS_DOUBLE)
self.ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT)
self.dtv = dt
self.dtf = 0.5 * dt * ftm2v
def initial_integrate(self, vflag):
nlocal = self.lmp.extract_global("nlocal", 0)
nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT)
mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1)
atype = self.lmp.numpy.extract_atom_iarray("type", nlocal)
x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3)
@ -59,7 +59,7 @@ class NVE(LAMMPSFixMove):
x[i,:] += self.dtv * v[i,:]
def final_integrate(self):
nlocal = self.lmp.extract_global("nlocal", 0)
nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT)
mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1)
atype = self.lmp.numpy.extract_atom_iarray("type", nlocal)
v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3)
@ -77,15 +77,15 @@ class NVE_Opt(LAMMPSFixMove):
assert(self.group_name == "all")
def init(self):
dt = self.lmp.extract_global("dt", 1)
ftm2v = self.lmp.extract_global("ftm2v", 1)
self.ntypes = self.lmp.extract_global("ntypes", 0)
dt = self.lmp.extract_global("dt", LAMMPS_DOUBLE)
ftm2v = self.lmp.extract_global("ftm2v", LAMMPS_DOUBLE)
self.ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT)
self.dtv = dt
self.dtf = 0.5 * dt * ftm2v
self.mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1)
def initial_integrate(self, vflag):
nlocal = self.lmp.extract_global("nlocal", 0)
nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT)
atype = self.lmp.numpy.extract_atom_iarray("type", nlocal)
x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3)
v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3)
@ -102,13 +102,12 @@ class NVE_Opt(LAMMPSFixMove):
x[:,d] += dtv * v[:,d]
def final_integrate(self):
nlocal = self.lmp.extract_global("nlocal", 0)
nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT)
mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1)
atype = self.lmp.numpy.extract_atom_iarray("type", nlocal)
v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3)
f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3)
dtf = self.dtf
dtv = self.dtv
mass = self.mass
dtfm = dtf / np.take(mass, atype)