def _validate_compatibility(top):
"""Check compatability of topology object with GROMACS TOP format"""
accepted_potentials = [
LennardJonesPotential(),
HarmonicBondPotential(),
HarmonicAnglePotential()
]
check_compatibility(top, accepted_potentials)
def _validate_compatibility(top):
"""Check compatability of topology object with GROMACS TOP format"""
templates = PotentialTemplateLibrary()
lennard_jones_potential = templates['LennardJonesPotential']
harmonic_bond_potential = templates['HarmonicBondPotential']
harmonic_angle_potential = templates['HarmonicAnglePotential']
accepted_potentials = [lennard_jones_potential, harmonic_bond_potential, harmonic_angle_potential]
check_compatibility(top, accepted_potentials)
def _check_compatibility(top):
"""Check Topology object for compatibility with Cassandra MCF format"""
if not isinstance(top, Topology):
raise GMSOError("MCF writer requires a Topology object.")
if not all([site.atom_type.name for site in top.sites]):
raise GMSOError(
"MCF writing not supported without parameterized forcefield.")
accepted_potentials = [
potential_templates['LennardJonesPotential'],
potential_templates['MiePotential'],
potential_templates['HarmonicAnglePotential'],
potential_templates['PeriodicTorsionPotential'],
potential_templates['OPLSTorsionPotential'],
potential_templates['RyckaertBellemansTorsionPotential'],
]
check_compatibility(top, accepted_potentials)
def _validate_compatibility(top):
"""Check compatability of topology object with GROMACS TOP format."""
pot_types = check_compatibility(top, _accepted_potentials())
return pot_types