ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Include tests for gather_angles, gather_dihedrals & gather_impropers in python-scatter-gather.py

Browse Source
This commit is contained in:
Evangelos Voyiatzis
2023-01-27 10:28:28 +02:00
committed by GitHub
parent 10ab0ffe19
commit 755766220c
1 changed files with 122 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

122
unittest/python/python-scatter-gather.py
View File

@ -115,6 +115,128 @@ class PythonGather(unittest.TestCase):
count += self.checkBond(bonds[3*i:3*i+3], 5, 27, 29)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_angles test")
def testGatherAngle_newton_on(self):
"""Test gather_angles() with newton on"""
self.lmp.command("newton on on")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nangles, angles = self.lmp.gather_angles()
self.assertEqual(nangles, 30)
self.assertEqual(len(angles), 120)
count = 0;
for i in range(0,nangles):
count += self.checkAngle(angles[4*i:4*i+4], 4, 2, 1, 3)
count += self.checkAngle(angles[4*i:4*i+4], 4, 1, 3, 6)
count += self.checkAngle(angles[4*i:4*i+4], 2, 4, 3, 6)
count += self.checkAngle(angles[4*i:4*i+4], 3, 7, 6, 8)
count += self.checkAngle(angles[4*i:4*i+4], 3, 8, 10, 16)
count += self.checkAngle(angles[4*i:4*i+4], 2, 8, 10, 11)
count += self.checkAngle(angles[4*i:4*i+4], 1, 12, 10, 16)
count += self.checkAngle(angles[4*i:4*i+4], 2, 10, 12, 14)
count += self.checkAngle(angles[4*i:4*i+4], 1, 19, 18, 20)
count += self.checkAngle(angles[4*i:4*i+4], 1, 28, 27, 29)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_angles test")
def testGatherAngle_newton_off(self):
"""Test gather_angles() with newton off"""
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nangles, angles = self.lmp.gather_angles()
self.assertEqual(nangles, 30)
self.assertEqual(len(angles), 120)
count = 0;
for i in range(0,nangles):
count += self.checkAngle(angles[4*i:4*i+4], 4, 2, 1, 3)
count += self.checkAngle(angles[4*i:4*i+4], 4, 1, 3, 6)
count += self.checkAngle(angles[4*i:4*i+4], 2, 4, 3, 6)
count += self.checkAngle(angles[4*i:4*i+4], 3, 7, 6, 8)
count += self.checkAngle(angles[4*i:4*i+4], 3, 8, 10, 16)
count += self.checkAngle(angles[4*i:4*i+4], 2, 8, 10, 11)
count += self.checkAngle(angles[4*i:4*i+4], 1, 12, 10, 16)
count += self.checkAngle(angles[4*i:4*i+4], 2, 10, 12, 14)
count += self.checkAngle(angles[4*i:4*i+4], 1, 19, 18, 20)
count += self.checkAngle(angles[4*i:4*i+4], 1, 28, 27, 29)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_dihedrals test")
def testGatherDihedral_newton_on(self):
"""Test gather_dihedrals() with newton on"""
self.lmp.command("newton on on")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
ndihedrals, dihedrals = self.lmp.gather_dihedrals()
self.assertEqual(ndihedrals, 31)
self.assertEqual(len(dihedrals), 155)
count = 0;
for i in range(0,ndihedrals):
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 2, 1, 3, 6)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 3, 2, 1, 3, 5)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 1, 3, 6, 7)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 4, 3, 6, 7)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 4, 3, 6, 8, 9)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 6, 8, 10, 16)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 8, 10, 12, 13)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 8, 10, 12, 14)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 11, 10, 16, 17)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 16, 10, 12, 14)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_dihedrals test")
def testGatherDihedral_newton_off(self):
"""Test gather_dihedrals() with newton off"""
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
ndihedrals, dihedrals = self.lmp.gather_dihedrals()
self.assertEqual(ndihedrals, 31)
self.assertEqual(len(dihedrals), 155)
count = 0;
for i in range(0,ndihedrals):
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 2, 1, 3, 6)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 3, 2, 1, 3, 5)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 1, 3, 6, 7)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 4, 3, 6, 7)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 4, 3, 6, 8, 9)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 6, 8, 10, 16)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 8, 10, 12, 13)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 1, 8, 10, 12, 14)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 2, 11, 10, 16, 17)
count += self.checkDihedral(dihedrals[5*i:5*i+5], 5, 16, 10, 12, 14)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_impropers test")
def testGatherImproper_newton_on(self):
"""Test gather_impropers() with newton on"""
self.lmp.command("newton on on")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nimpropers, impropers = self.lmp.gather_impropers()
self.assertEqual(nimpropers, 2)
self.assertEqual(len(impropers), 10)
count = 0;
for i in range(0,nimpropers):
count += self.checkImproper(impropers[5*i:5*i+5], 1, 6, 3, 8, 7)
count += self.checkImproper(impropers[5*i:5*i+5], 2, 8, 6, 10, 9)
self.assertEqual(count,10)
@unittest.skipIf(not has_full, "Gather_impropers test")
def testGatherImproper_newton_off(self):
"""Test gather_impropers() with newton off"""
self.lmp.command("newton off off")
self.lmp.file("in.fourmol")
self.lmp.command("run 0 post no")
nimpropers, impropers = self.lmp.gather_impropers()
self.assertEqual(nimpropers, 2)
self.assertEqual(len(impropers), 10)
count = 0;
for i in range(0,nimpropers):
count += self.checkImproper(impropers[5*i:5*i+5], 1, 6, 3, 8, 7)
count += self.checkImproper(impropers[5*i:5*i+5], 2, 8, 6, 10, 9)
self.assertEqual(count,10)
##############################
if __name__ == "__main__":
unittest.main()