Exemplo n.º 1
0
    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)
Exemplo n.º 2
0
 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"
     )
Exemplo n.º 3
0
 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")
Exemplo n.º 4
0
 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")