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add support for set_vector for fix external in c-library, python and unittest

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 23:41:25 -04:00
parent d462bb3131
commit fa654f2270
7 changed files with 188 additions and 16 deletions
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19
unittest/python/python-fix-external.py
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@ -1,6 +1,6 @@
import sys,os,unittest
from ctypes import *
from lammps import lammps
from lammps import lammps, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
# add timestep dependent force
def callback_one(lmp, ntimestep, nlocal, tag, x, f):
@ -9,9 +9,15 @@ def callback_one(lmp, ntimestep, nlocal, tag, x, f):
f[i][1] = float(ntimestep)
f[i][2] = float(ntimestep)
if ntimestep < 10:
lmp.fix_external_set_energy_global("ext",0.5)
lmp.fix_external_set_energy_global("ext", 0.5)
lmp.fix_external_set_vector("ext", 1, ntimestep)
lmp.fix_external_set_vector("ext", 3, 1.0)
lmp.fix_external_set_vector("ext", 4, -0.25)
else:
lmp.fix_external_set_energy_global("ext",1.0)
lmp.fix_external_set_energy_global("ext", 1.0)
lmp.fix_external_set_vector("ext", 2, ntimestep)
lmp.fix_external_set_vector("ext", 5, -1.0)
lmp.fix_external_set_vector("ext", 6, 0.25)
class PythonExternal(unittest.TestCase):
def testExternalCallback(self):
@ -31,15 +37,22 @@ class PythonExternal(unittest.TestCase):
pair_style zero 0.1
pair_coeff 1 1
velocity all set 0.1 0.0 -0.1
thermo_style custom step temp pe ke etotal press
thermo 5
fix 1 all nve
fix ext all external pf/callback 5 1
fix_modify ext energy yes virial yes
"""
lmp.commands_string(basic_system)
lmp.fix_external_set_vector_length("ext",6);
lmp.set_fix_external_callback("ext",callback_one,lmp)
lmp.command("run 10 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/8.0,14)
val = 0.0
for i in range(0,6):
val += lmp.extract_fix("ext",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=i)
self.assertAlmostEqual(val,15.0,14)
def testExternalArray(self):
"""Test fix external from Python with pf/array"""