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Commit bceea302 authored by Peter Eastman's avatar Peter Eastman
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Merge remote-tracking branch 'origin/master' into qc

parents 2e6397b7 a1b2641c
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Showing with 11556 additions and 8 deletions
wrappers/python/simtk/openmm/app/modeller.py
View file @ bceea302
......@@ -263,7 +263,7 @@ class Modeller(object):
- positiveIon (string='Na+') the type of positive ion to add. Allowed values are 'Cs+', 'K+', 'Li+', 'Na+', and 'Rb+'
- negativeIon (string='Cl-') the type of negative ion to add. Allowed values are 'Cl-', 'Br-', 'F-', and 'I-'. Be aware
that not all force fields support all ion types.
- ionicString (concentration=0*molar) the total concentration of ions (both positive and negative) to add. This
- ionicStrength (concentration=0*molar) the total concentration of ions (both positive and negative) to add. This
does not include ions that are added to neutralize the system.
"""
# Pick a unit cell size.
......@@ -952,14 +952,14 @@ class Modeller(object):
# This is a virtual site. Compute its position by the correct rule.
if site.type == 'average2':
position = site.weights[0]*templateAtomPositions[index+site.atoms[0]] + site.weights[1]*templateAtomPositions[index+site.atoms[1]]
position = site.weights[0]*templateAtomPositions[site.atoms[0]] + site.weights[1]*templateAtomPositions[site.atoms[1]]
elif site.type == 'average3':
position = site.weights[0]*templateAtomPositions[index+site.atoms[0]] + site.weights[1]*templateAtomPositions[index+site.atoms[1]] + site.weights[2]*templateAtomPositions[index+site.atoms[2]]
position = site.weights[0]*templateAtomPositions[site.atoms[0]] + site.weights[1]*templateAtomPositions[site.atoms[1]] + site.weights[2]*templateAtomPositions[site.atoms[2]]
elif site.type == 'outOfPlane':
v1 = templateAtomPositions[index+site.atoms[1]] - templateAtomPositions[index+site.atoms[0]]
v2 = templateAtomPositions[index+site.atoms[2]] - templateAtomPositions[index+site.atoms[0]]
v1 = templateAtomPositions[site.atoms[1]] - templateAtomPositions[site.atoms[0]]
v2 = templateAtomPositions[site.atoms[2]] - templateAtomPositions[site.atoms[0]]
cross = Vec3(v1[1]*v2[2]-v1[2]*v2[1], v1[2]*v2[0]-v1[0]*v2[2], v1[0]*v2[1]-v1[1]*v2[0])
position = templateAtomPositions[index+site.atoms[0]] + site.weights[0]*v1 + site.weights[1]*v2 + site.weights[2]*cross
position = templateAtomPositions[site.atoms[0]] + site.weights[0]*v1 + site.weights[1]*v2 + site.weights[2]*cross
if position is None and atom.type in drudeTypeMap:
# This is a Drude particle. Put it on top of its parent atom.
......
wrappers/python/src/swig_doxygen/swigInputConfig.py
View file @ bceea302
......@@ -272,7 +272,7 @@ UNITS = {
("AmoebaPiTorsionForce", "getPiTorsionParameters") : ( None, (None, None, None, None, None, None, 'unit.kilojoule_per_mole')),
("AmoebaStretchBendForce", "getNumStretchBends") : ( None, ()),
("AmoebaStretchBendForce", "getStretchBendParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.nanometer', 'unit.radian', 'unit.kilojoule_per_mole/unit.nanometer')),
("AmoebaStretchBendForce", "getStretchBendParameters") : ( None, (None, None, None, 'unit.nanometer', 'unit.nanometer', 'unit.radian', 'unit.kilojoule_per_mole/unit.nanometer/unit.degree')),
("AmoebaTorsionTorsionForce", "getNumTorsionTorsions") : ( None, ()),
("AmoebaTorsionTorsionForce", "getNumTorsionTorsionGrids") : ( None, ()),
......
wrappers/python/tests/TestAmberInpcrdFile.py 0 → 100644
View file @ bceea302
import unittest
from validateConstraints import *
from simtk.openmm.app import *
from simtk.openmm import *
from simtk.unit import *
import simtk.openmm.app.element as elem
def compareByElement(array1, array2, cmp):
for x, y in zip(array1, array2):
cmp(x, y)
class TestAmberInpcrdFile(unittest.TestCase):
"""Test the Amber inpcrd file parser"""
def test_CrdVelBox(self):
""" Test parsing ASCII restarts with crds, vels, and box """
cmp = self.assertAlmostEqual
inpcrd = AmberInpcrdFile('systems/crds_vels_box.rst7')
self.assertEqual(len(inpcrd.positions), 2101)
compareByElement(inpcrd.positions[-1].value_in_unit(angstroms),
[3.5958082, 8.4176792, -8.2954064], cmp)
compareByElement(inpcrd.velocities[-1].value_in_unit(angstroms/picoseconds),
[0.3091332*20.455, 0.7355925*20.455, -0.1206961*20.455], cmp)
compareByElement(inpcrd.boxVectors[0].value_in_unit(angstroms),
[30.2642725, 0.0, 0.0], cmp)
def test_NetCDF(self):
""" Test NetCDF restart file parsing """
cmp = self.assertAlmostEqual
try:
from scipy.io import netcdf
except ImportError:
print('Not testing NetCDF file parser... scipy cannot be found')
else:
inpcrd = AmberInpcrdFile('systems/amber.ncrst')
self.assertEqual(len(inpcrd.positions), 2101)
compareByElement(inpcrd.positions[0].value_in_unit(angstroms),
[6.82122492718229, 6.6276250662042, -8.51668999892245],
cmp)
compareByElement(inpcrd.velocities[-1].value_in_unit(angstroms/picosecond),
[0.349702202733541*20.455, 0.391525333168534*20.455,
0.417941679767662*20.455], cmp)
self.assertAlmostEqual(inpcrd.boxVectors[0][0].value_in_unit(angstroms),
30.2642725, places=6)
def test_CrdBox(self):
""" Test parsing ASCII restarts with only crds and box """
inpcrd = AmberInpcrdFile('systems/crds_box.rst7')
self.assertEqual(len(inpcrd.positions), 18660)
self.assertTrue(inpcrd.velocities is None)
self.assertTrue(inpcrd.boxVectors is not None)
def test_CrdVel(self):
inpcrd = AmberInpcrdFile('systems/crds_vels.rst7')
self.assertTrue(inpcrd.boxVectors is None)
self.assertTrue(inpcrd.velocities is not None)
def test_CrdOnly(self):
inpcrd = AmberInpcrdFile('systems/crdsonly.rst7')
self.assertTrue(inpcrd.boxVectors is None)
self.assertTrue(inpcrd.velocities is None)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/systems/crds_box.rst7 0 → 100644
View file @ bceea302
This source diff could not be displayed because it is too large. You can view the blob instead.
wrappers/python/tests/systems/crds_vels.rst7 0 → 100644
View file @ bceea302
ACE
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wrappers/python/tests/systems/crds_vels_box.rst7 0 → 100644
View file @ bceea302
ACE
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wrappers/python/tests/systems/crdsonly.rst7 0 → 100644
View file @ bceea302
ACE
28
1.8662825 1.2455949 0.6672110 1.9626006 2.1938026 0.1396779
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6.5663801 8.5705282 1.2568739 5.6602885 8.7808127 -0.2560452
wrappers/python/tests/systems/water-box-216.prmtop
View file @ bceea302
......@@ -1054,7 +1054,7 @@ BLA BLA BLA BLA BLA BLA BLA BLA
3 3 3 3 3 3
%FLAG BOX_DIMENSIONS
%FORMAT(5E16.8)
5.15661795E+03 1.87743490E+01 1.87743490E+01 1.87743490E+01
9.00000000E+01 1.87743490E+01 1.87743490E+01 1.87743490E+01
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
......
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