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get access to the applied external force from the fix

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Axel Kohlmeyer
2024-11-24 22:22:13 -05:00
parent 6c333837e0
commit 3f78ee72c6
4 changed files with 88 additions and 11 deletions
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44
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, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
from lammps import lammps, LMP_STYLE_GLOBAL, LMP_STYLE_ATOM, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY
try:
import numpy
@ -92,6 +92,17 @@ class PythonExternal(unittest.TestCase):
self.assertAlmostEqual(reduce[5],6.5,14)
self.assertAlmostEqual(reduce[6],-0.6,14)
fext = lmp.extract_fix("ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY)
self.assertAlmostEqual(float(fext[0][0]), 0.0)
self.assertAlmostEqual(float(fext[0][1]), 0.0)
self.assertAlmostEqual(float(fext[0][2]), 0.0)
self.assertAlmostEqual(float(fext[1][0]), 0.0)
self.assertAlmostEqual(float(fext[1][1]), 0.0)
self.assertAlmostEqual(float(fext[1][2]), 0.0)
self.assertAlmostEqual(float(fext[2][0]), 0.0)
self.assertAlmostEqual(float(fext[2][1]), 0.0)
self.assertAlmostEqual(float(fext[2][2]), 0.0)
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)
@ -110,6 +121,17 @@ class PythonExternal(unittest.TestCase):
val += lmp.extract_fix("ext",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=i)
self.assertAlmostEqual(val,15.0,14)
fext = lmp.extract_fix("ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY)
self.assertAlmostEqual(float(fext[0][0]), 10.0)
self.assertAlmostEqual(float(fext[0][1]), 10.0)
self.assertAlmostEqual(float(fext[0][2]), 10.0)
self.assertAlmostEqual(float(fext[1][0]), 10.0)
self.assertAlmostEqual(float(fext[1][1]), 10.0)
self.assertAlmostEqual(float(fext[1][2]), 10.0)
self.assertAlmostEqual(float(fext[2][0]), 10.0)
self.assertAlmostEqual(float(fext[2][1]), 10.0)
self.assertAlmostEqual(float(fext[2][2]), 10.0)
def testExternalArray(self):
"""Test fix external from Python with pf/array"""
@ -142,6 +164,16 @@ class PythonExternal(unittest.TestCase):
force[i][2] = 0.0
lmp.fix_external_set_energy_global("ext", 0.5)
lmp.fix_external_set_virial_global("ext",[0.5, 0.5, 0.5, 0.0, 0.0, 0.0])
fext = lmp.extract_fix("ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY)
self.assertAlmostEqual(float(fext[0][0]), 0.0)
self.assertAlmostEqual(float(fext[0][1]), 0.0)
self.assertAlmostEqual(float(fext[0][2]), 0.0)
self.assertAlmostEqual(float(fext[1][0]), 0.0)
self.assertAlmostEqual(float(fext[1][1]), 0.0)
self.assertAlmostEqual(float(fext[1][2]), 0.0)
self.assertAlmostEqual(float(fext[2][0]), 0.0)
self.assertAlmostEqual(float(fext[2][1]), 0.0)
self.assertAlmostEqual(float(fext[2][2]), 0.0)
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
@ -170,6 +202,16 @@ class PythonExternal(unittest.TestCase):
self.assertEqual(npforce[0][0],6.0)
self.assertEqual(npforce[3][1],6.0)
self.assertEqual(npforce[7][2],6.0)
fext = lmp.extract_fix("ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY)
self.assertAlmostEqual(float(fext[0][0]), 6.0)
self.assertAlmostEqual(float(fext[0][1]), 6.0)
self.assertAlmostEqual(float(fext[0][2]), 6.0)
self.assertAlmostEqual(float(fext[1][0]), 6.0)
self.assertAlmostEqual(float(fext[1][1]), 6.0)
self.assertAlmostEqual(float(fext[1][2]), 6.0)
self.assertAlmostEqual(float(fext[2][0]), 6.0)
self.assertAlmostEqual(float(fext[2][1]), 6.0)
self.assertAlmostEqual(float(fext[2][2]), 6.0)
##############################
if __name__ == "__main__":