def run_tests():
tests = ['Methane Dimer', 'Water Dimer', 'Benzene dimer']
N_tests = len(tests)
test_energy_file = test_dir + '/energy_tests.dat'
test_energies = fileio.get_file_string_array(test_energy_file)
for i in range(N_tests):
test_energies[i] = float(test_energies[i][0])
ALL_SUCCESS = 1
for i in range(N_tests):
test_prefix = test_dir + '/test%i' % (i + 1)
dimer_file = test_prefix + '_dimer.xyzq'
monoA_file = test_prefix + '_monoA.xyzq'
monoB_file = test_prefix + '_monoB.xyzq'
dimer_geom = fileio.get_geom(dimer_file)
monoA_geom = fileio.get_geom(monoA_file)
monoB_geom = fileio.get_geom(monoB_file)
dimer_topology = topology.get_topology(dimer_geom)
monoA_topology = topology.get_topology(monoA_geom)
monoB_topology = topology.get_topology(monoB_geom)
dimer_energy = energy.get_e_nonbond(dimer_geom, dimer_topology)
monoA_energy = energy.get_e_nonbond(monoA_geom, monoA_topology)
monoB_energy = energy.get_e_nonbond(monoB_geom, monoB_topology)
int_energy = dimer_energy - (monoA_energy + monoB_energy)
reference_energy = test_energies[i]
TEST_PASS = are_equal(int_energy, reference_energy, 10**test_thresh)
if (TEST_PASS):
print 'Test %i PASS %15.10f (%s)' % (i + 1, int_energy, tests[i])
else:
print 'Test %i FAIL %15.10f (%s)' % (i + 1, int_energy, tests[i])
ALL_SUCCESS *= TEST_PASS
if (ALL_SUCCESS):
print 'All Tests PASS'
else:
print 'Some Tests FAIL'
return ALL_SUCCESS
def run_tests():
tests = ['Methane Dimer', 'Water Dimer', 'Benzene dimer']
N_tests = len(tests)
test_energy_file = test_dir + '/energy_tests.dat'
test_energies = fileio.get_file_string_array(test_energy_file)
for i in range(N_tests):
test_energies[i] = float(test_energies[i][0])
ALL_SUCCESS = 1
for i in range(N_tests):
test_prefix = test_dir + '/test%i' % (i + 1)
dimer_file = test_prefix + '_dimer.xyzq'
monoA_file = test_prefix + '_monoA.xyzq'
monoB_file = test_prefix + '_monoB.xyzq'
dimer_geom = fileio.get_geom(dimer_file)
monoA_geom = fileio.get_geom(monoA_file)
monoB_geom = fileio.get_geom(monoB_file)
dimer_topology = topology.get_topology(dimer_geom)
monoA_topology = topology.get_topology(monoA_geom)
monoB_topology = topology.get_topology(monoB_geom)
dimer_energy = energy.get_e_nonbond(dimer_geom, dimer_topology)
monoA_energy = energy.get_e_nonbond(monoA_geom, monoA_topology)
monoB_energy = energy.get_e_nonbond(monoB_geom, monoB_topology)
int_energy = dimer_energy - (monoA_energy + monoB_energy)
reference_energy = test_energies[i]
TEST_PASS = are_equal(int_energy, reference_energy, 10**test_thresh)
if (TEST_PASS):
print 'Test %i PASS %15.10f (%s)' % (i + 1, int_energy, tests[i])
else:
print 'Test %i FAIL %15.10f (%s)' % (i + 1, int_energy, tests[i])
ALL_SUCCESS *= TEST_PASS
if (ALL_SUCCESS):
print 'All Tests PASS'
else:
print 'Some Tests FAIL'
return ALL_SUCCESS
def read_in_data(self, infile_name):
fileio.get_geom(self)
def read_in_data(self, infile_name):
fileio.get_geom(self)