def test_make_function_output(self):
"""Check make() function creates expected forcefield file"""
# read a forcefield from the output of make([--0--])
self.ff.make(np.zeros(self.ff.np))
os.rename(self.ff.fnms[0],
self.options['ffdir'] + '/test_zeros.' + self.filetype)
self.options['forcefield'] = ['test_zeros.' + self.filetype]
ff_zeros = forcefield.FF(self.options)
self.assertEqual(
self.ff,
ff_zeros,
msg="make([0]) produced a different output forcefield")
os.remove(self.options['ffdir'] + '/test_zeros.' + self.filetype)
# read a forcefield from the output of make([--1--])
self.ff.make(np.ones(self.ff.np))
os.rename(self.ff.fnms[0],
self.options['ffdir'] + '/test_ones.' + self.filetype)
self.options['forcefield'] = ['test_ones.' + self.filetype]
ff_ones = forcefield.FF(self.options)
self.assertNotEqual(
self.ff,
ff_ones,
msg="make([1]) produced an unchanged output forcefield")
os.remove(self.options['ffdir'] + '/test_ones.' + self.filetype)
def test_FF_yields_consistent_results(self):
"""Check whether multiple calls to FF yield the same result"""
self.logger.debug("\nChecking consistency of ForceField constructor\n")
self.assertEqual(
forcefield.FF(self.options),
forcefield.FF(self.options),
msg=
"\nGot two different forcefields despite using the same options as input"
)
def setUp(self):
# options used in 001_water_tutorial
self.logger.debug("\nSetting up options...\n")
self.options = forcebalance.parser.gen_opts_defaults.copy()
self.options.update({
'root': os.getcwd() + '/test/files',
'penalty_additive': 0.01,
'jobtype': 'NEWTON',
'forcefield': ['water.itp']
})
self.logger.debug(str(self.options) + '\n')
os.chdir(self.options['root'])
self.logger.debug("Creating forcefield using above options... ")
self.ff = forcefield.FF(self.options)
self.ffname = self.options['forcefield'][0][:-3]
self.filetype = self.options['forcefield'][0][-3:]
self.logger.debug("ok\n")
def setup_method(self, method):
super(TestGbsFF, self).setup_method(method)
self.cwd = os.path.dirname(os.path.realpath(__file__))
os.chdir(os.path.join(self.cwd, 'files'))
self.logger.debug("Setting up options...\n")
self.options = forcebalance.parser.gen_opts_defaults.copy()
self.options.update({
'root': os.getcwd(),
'penalty_additive': 0.01,
'jobtype': 'NEWTON',
'forcefield': ['cc-pvdz-overlap-original.gbs']
})
self.logger.debug(str(self.options) + '\n')
self.logger.debug("Creating forcefield using above options... ")
self.ff = forcefield.FF(self.options)
self.ffname = self.options['forcefield'][0][:-3]
self.filetype = self.options['forcefield'][0][-3:]
self.logger.debug("ok\n")