def to_openmm_Context(item, selection='all', structure_indices='all', syntaxis='MolSysMT'): from molsysmt.tools.openmm_Simulation import is_openmm_Simulation from molsysmt.basic import convert if not is_openmm_Simulation(item): raise ValueError tmp_item = convert(item, to_form='openmm.Context', selection=selection, structure_indices=structure_indices, syntaxis=syntaxis) return tmp_item
def to_file_pdb(item, selection='all', structure_indices='all', output_filename=None, syntaxis='MolSysMT'): from molsysmt.tools.openmm_Simulation import is_openmm_Simulation from molsysmt.basic import convert if not is_openmm_Simulation(item): raise ValueError if output_filename is None: raise ValueError tmp_item = convert(item, to_form=output_filename, selection=selection, structure_indices=structure_indices, syntaxis=syntaxis) return tmp_item