Skip to content

GitLab

Commit c37345e5 authored by peastman's avatar peastman
Browse files

Merge pull request #536 from swails/fix_inpcrd_units 

Convert AmberInpcrdFile data structures from lists to Vec3
parents 3eb0fa02 3c96da58
Hide whitespace changes
Inline Side-by-side
Showing with 42 additions and 47 deletions
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ c37345e5
......@@ -52,6 +52,7 @@ except:
import simtk.unit as units
import simtk.openmm
from simtk.openmm.app import element as elem
from simtk.openmm.vec3 import Vec3
import customgbforces as customgb
#=============================================================================================
......@@ -116,6 +117,7 @@ class PrmtopLoader(object):
self._flags=[]
self._raw_format={}
self._raw_data={}
self._has_nbfix_terms = False
fIn=open(inFilename)
for line in fIn:
......@@ -218,28 +220,16 @@ class PrmtopLoader(object):
try:
return self._massList
except AttributeError:
pass
self._massList=[]
raw_masses=self._raw_data['MASS']
for ii in range(self.getNumAtoms()):
self._massList.append(float(raw_masses[ii]))
self._massList = self._massList
return self._massList
self._massList = [float(x) for x in self._raw_data['MASS']]
return self._massList
def getCharges(self):
"""Return a list of atomic charges in the system"""
try:
return self._chargeList
except AttributeError:
pass
self._chargeList=[]
raw_charges=self._raw_data['CHARGE']
for ii in range(self.getNumAtoms()):
self._chargeList.append(float(raw_charges[ii])/18.2223)
self._chargeList = self._chargeList
return self._chargeList
self._chargeList = [float(x)/18.2223 for x in self._raw_data['CHARGE']]
return self._chargeList
def getAtomName(self, iAtom):
"""Return the atom name for iAtom"""
......@@ -254,11 +244,8 @@ class PrmtopLoader(object):
try:
return self._atomTypeIndexes
except AttributeError:
pass
self._atomTypeIndexes=[]
for atomTypeIndex in self._raw_data['ATOM_TYPE_INDEX']:
self._atomTypeIndexes.append(int(atomTypeIndex))
return self._atomTypeIndexes
self._atomTypeIndexes = [int(x) for x in self._raw_data['ATOM_TYPE_INDEX']]
return self._atomTypeIndexes
def getAtomType(self, iAtom):
"""Return the AMBER atom type for iAtom"""
......@@ -275,11 +262,11 @@ class PrmtopLoader(object):
def getResidueLabel(self, iAtom=None, iRes=None):
"""Return residue label for iAtom OR iRes"""
if iRes==None and iAtom==None:
if iRes is None and iAtom is None:
raise Exception("only specify iRes or iAtom, not both")
if iRes!=None and iAtom!=None:
if iRes is not None and iAtom is not None:
raise Exception("iRes or iAtom must be set")
if iRes!=None:
if iRes is not None:
return self._raw_data['RESIDUE_LABEL'][iRes]
else:
return self.getResidueLabel(iRes=self._getResiduePointer(iAtom))
......@@ -306,6 +293,9 @@ class PrmtopLoader(object):
elements of the Lennard-Jones A and B coefficient matrices are found,
NbfixPresent exception is raised
"""
if self._has_nbfix_terms:
raise NbfixPresent('Off-diagonal Lennard-Jones elements found. '
'Cannot determine LJ parameters for individual atoms.')
try:
return self._nonbondTerms
except AttributeError:
......@@ -344,13 +334,13 @@ class PrmtopLoader(object):
b = float(self._raw_data['LENNARD_JONES_BCOEF'][index])
if a == 0 or b == 0:
if a != 0 or b != 0 or (wdij != 0 and rij != 0):
del self._nonbondTerms
self._has_nbfix_terms = True
raise NbfixPresent('Off-diagonal Lennard-Jones elements'
' found. Cannot determine LJ '
'parameters for individual atoms.')
elif (abs((a - (wdij * rij ** 12)) / a) > 1e-6 or
abs((b - (2 * wdij * rij**6)) / b) > 1e-6):
del self._nonbondTerms
self._has_nbfix_terms = True
raise NbfixPresent('Off-diagonal Lennard-Jones elements '
'found. Cannot determine LJ parameters '
'for individual atoms.')
......@@ -1191,9 +1181,9 @@ class AmberAsciiRestart(object):
if hasbox:
boxVectors = np.zeros((3, 3), np.float32)
else:
coordinates = [[0.0, 0.0, 0.0] for i in range(self.natom)]
coordinates = [Vec3(0.0, 0.0, 0.0) for i in range(self.natom)]
if hasvels:
velocities = [[0.0, 0.0, 0.0] for i in range(self.natom)]
velocities = [Vec3(0.0, 0.0, 0.0) for i in range(self.natom)]
if hasbox:
boxVectors = [[0.0, 0.0, 0.0] for i in range(3)]
......@@ -1203,14 +1193,16 @@ class AmberAsciiRestart(object):
idx = 0
for i in range(startline, endline):
line = lines[i]
coordinates[idx][0] = float(line[ 0:12])
coordinates[idx][1] = float(line[12:24])
coordinates[idx][2] = float(line[24:36])
x = float(line[ 0:12])
y = float(line[12:24])
z = float(line[24:36])
coordinates[idx] = Vec3(x, y, z)
idx += 1
if idx < self.natom:
coordinates[idx][0] = float(line[36:48])
coordinates[idx][1] = float(line[48:60])
coordinates[idx][2] = float(line[60:72])
x = float(line[36:48])
y = float(line[48:60])
z = float(line[60:72])
coordinates[idx] = Vec3(x, y, z)
idx += 1
self.coordinates = units.Quantity(coordinates, units.angstroms)
startline = endline
......@@ -1220,14 +1212,16 @@ class AmberAsciiRestart(object):
idx = 0
for i in range(startline, endline):
line = lines[i]
velocities[idx][0] = float(line[ 0:12]) * VELSCALE
velocities[idx][1] = float(line[12:24]) * VELSCALE
velocities[idx][2] = float(line[24:36]) * VELSCALE
x = float(line[ 0:12]) * VELSCALE
y = float(line[12:24]) * VELSCALE
z = float(line[24:36]) * VELSCALE
velocities[idx] = Vec3(x, y, z)
idx += 1
if idx < self.natom:
velocities[idx][0] = float(line[36:48]) * VELSCALE
velocities[idx][1] = float(line[48:60]) * VELSCALE
velocities[idx][2] = float(line[60:72]) * VELSCALE
x = float(line[36:48]) * VELSCALE
y = float(line[48:60]) * VELSCALE
z = float(line[60:72]) * VELSCALE
velocities[idx] = Vec3(x, y, z)
idx += 1
startline = endline
self.velocities = units.Quantity(velocities,
......@@ -1242,7 +1236,7 @@ class AmberAsciiRestart(object):
lengths = tmp[:3]
angles = tmp[3:]
_box_vectors_from_lengths_angles(lengths, angles, boxVectors)
self.boxVectors = units.Quantity(boxVectors, units.angstroms)
self.boxVectors = [units.Quantity(Vec3(*x), units.angstrom) for x in boxVectors]
class AmberNetcdfRestart(object):
"""
......@@ -1325,11 +1319,11 @@ class AmberNetcdfRestart(object):
# They are already numpy -- convert to list if we don't want numpy
if not asNumpy:
self.coordinates = self.coordinates.tolist()
self.coordinates = [Vec3(*x) for x in self.coordinates]
if self.velocities is not None:
self.velocities = self.velocities.tolist()
self.velocities = [Vec3(*x) for x in self.velocities]
if self.boxVectors is not None:
self.boxVectors = self.boxVectors.tolist()
self.boxVectors = [Vec3(*x) for x in self.boxVectors]
# Now add the units
self.coordinates = units.Quantity(self.coordinates, units.angstroms)
......@@ -1337,7 +1331,7 @@ class AmberNetcdfRestart(object):
self.velocities = units.Quantity(self.velocities,
units.angstroms/units.picoseconds)
if self.boxVectors is not None:
self.boxVectors = units.Quantity(self.boxVectors, units.angstroms)
self.boxVectors = [units.Quantity(x, units.angstroms) for x in self.boxVectors]
self.time = units.Quantity(self.time, units.picosecond)
def _box_vectors_from_lengths_angles(lengths, angles, boxVectors):
......@@ -1427,6 +1421,7 @@ def readAmberCoordinates(filename, asNumpy=False):
try:
crdfile = AmberAsciiRestart(filename)
except TypeError:
raise
raise TypeError('Problem parsing %s as an ASCII Amber restart file'
% filename)
except (IndexError, ValueError):
......
wrappers/python/tests/TestAmberPrmtopFile.py
View file @ c37345e5
......@@ -198,8 +198,8 @@ class TestAmberPrmtopFile(unittest.TestCase):
# 'working', and the system is plenty small so this won't be too slow
sim = Simulation(prmtop3.topology, system, integrator, Platform.getPlatformByName('Reference'))
# Check that the energy is about what we expect it to be
sim.context.setPeriodicBoxVectors(*inpcrd3.boxVectors)
sim.context.setPositions(inpcrd3.positions)
sim.context.setPeriodicBoxVectors(*inpcrd3.getBoxVectors())
sim.context.setPositions(inpcrd3.getPositions())
ene = sim.context.getState(getEnergy=True, enforcePeriodicBox=True).getPotentialEnergy()
ene = ene.value_in_unit(kilocalories_per_mole)
# Make sure the energy is relatively close to the value we get with
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment