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# Energy term interface for Python code
#
# Written by Konrad Hinsen
#
include "MMTK/python.pxi"
include "MMTK/numeric.pxi"
include "MMTK/core.pxi"
include "MMTK/universe.pxi"
include 'MMTK/forcefield.pxi'
import MMTK
from Scientific import N
cdef class PyEnergyTerm(EnergyTerm):
cdef public object universe
cdef object configuration
def __init__(self, name, universe):
EnergyTerm.__init__(self, universe, name, (name,))
self.eval_func = <void *>PyEnergyTerm.c_evaluate
self.universe = universe
self.configuration = None
def __getattr__(self, name):
if name == "name":
return self.evaluator_name
elif name == "term_names":
names = []
for i in range(self.nterms):
names.append(self.term_names[i])
return tuple(names)
else:
raise AttributeError, name
cdef void c_evaluate(self, PyFFEvaluatorObject *eval,
energy_spec *input, energy_data *energy) except *:
cdef int do_gradients, do_fc
do_gradients = energy.gradients != NULL
do_fc = energy.force_constants != NULL
if self.configuration is None:
self.configuration = MMTK.Configuration(self.universe,
<object>input.coordinates)
else:
self.configuration.array = <object>input.coordinates
try:
energy_dict = self.evaluate(self.configuration,
do_gradients, do_fc)
except:
energy.error = 1
raise
energy.energy_terms[self.index] = energy_dict['energy']
try:
energy.energy_terms[self.virial_index] = \
energy.energy_terms[self.virial_index] + energy_dict['virial']
except KeyError:
energy.virial_available = 0
if do_gradients:
try:
N.add(<object>energy.gradients,
energy_dict['gradients'].array,
<object>energy.gradients)
except (KeyError, AttributeError):
energy.error = 1
raise
if do_fc:
try:
N.add(<object>energy.force_constants,
energy_dict['force_constants'].array,
<object>energy.force_constants)
except (KeyError, AttributeError):
energy.error = 1
raise
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