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{
  "type": "nomad_meta_info_1_0",
  "description": "meta info used by the AMBER parser, all names are expected to start with x_amber_",
  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "PBC image flag index.",
      "dtypeStr": "i",
      "name": "x_amber_atom_positions_image_index",
      "shape": [
        "number_of_atoms",
        3
      ],
      "units": " ",
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Position of the atoms in a scaled format [0, 1].",
      "dtypeStr": "f",
      "name": "x_amber_atom_positions_scaled",
      "shape": [
        "number_of_atoms",
        3
      ],
      "units": " ",
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Position of the atoms wrapped back to the periodic box.",
      "dtypeStr": "f",
      "name": "x_amber_atom_positions_wrapped",
      "shape": [
        "number_of_atoms",
        3
      ],
      "units": "m",
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "MD barostat target pressure.",
      "dtypeStr": "f",
      "name": "x_amber_barostat_target_pressure",
      "shape": [],
      "units": "Pa",
      "superNames": [
        "settings_barostat"
      ]
    }, {
      "description": "MD barostat relaxation time.",
      "dtypeStr": "f",
      "name": "x_amber_barostat_tau",
      "shape": [],
      "units": "s",
      "superNames": [
        "settings_barostat"
      ]
    }, {
      "description": "MD barostat type, valid values are defined in the barostat_type wiki page.",
      "dtypeStr": "C",
      "name": "x_amber_barostat_type",
      "shape": [],
      "superNames": [
        "settings_barostat"
      ]
    }, {
      "description": "MD integration time step.",
      "dtypeStr": "f",
      "name": "x_amber_integrator_dt",
      "shape": [],
      "units": "s",
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "MD integrator type, valid values are defined in the integrator_type wiki page.",
      "dtypeStr": "C",
      "name": "x_amber_integrator_type",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
      "dtypeStr": "C",
      "name": "x_amber_periodicity_type",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Element symbol of an atom type.",
      "dtypeStr": "C",
      "name": "x_amber_atom_type_element",
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
    }, {
      "description": "van der Waals radius of an atom type.",
      "dtypeStr": "f",
      "name": "x_amber_atom_type_radius",
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
    }, {
      "description": "Reference to the atom type of each interaction atoms.",
      "dtypeStr": "r",
      "name": "x_amber_interaction_atom_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": ["number_of_atoms_per_interaction"],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Langevin thermostat damping factor.",
      "dtypeStr": "f",
      "name": "x_amber_langevin_gamma",
      "shape": [],
      "units": "s",
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "Reference to the atom type of each molecule interaction atoms.",
      "dtypeStr": "r",
      "name": "x_amber_molecule_interaction_atom_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": ["number_of_atoms_per_interaction"],
      "superNames": [
        "section_molecule_interaction"
      ]
    }, {
      "description": "Number of defined pair interactions within a molecule (L-J pairs).",
      "dtypeStr": "i",
      "name": "x_amber_number_of_defined_molecule_pair_interactions",
      "shape": [],
      "superNames": [
        "section_molecule_interaction"
      ]
    }, {
      "description": "Number of defined pair interactions (L-J pairs).",
      "dtypeStr": "i",
      "name": "x_amber_number_of_defined_pair_interactions",
      "shape": [],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Number of requested MD integration time steps.",
      "dtypeStr": "f",
      "name": "x_amber_number_of_steps_requested",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Reference to the atom type for pair interactions.",
      "dtypeStr": "r",
      "name": "x_amber_pair_interaction_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": [
        "x_amber_number_of_defined_pair_interactions",
        "number_of_atoms_per_interaction"
      ],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Pair interactions parameters.",
      "dtypeStr": "f",
      "name": "x_amber_pair_interaction_parameters",
      "shape": [
        "x_amber_number_of_defined_pair_interactions",
        2
      ],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Molecule pair interactions parameters.",
      "dtypeStr": "f",
      "name": "x_amber_pair_molecule_interaction_parameters",
      "shape": [
        "number_of_defined_molecule_pair_interactions",
        2
      ],
      "superNames": [
        "section_molecule_interaction"
      ]
    }, {
      "description": "Reference to the atom type for pair interactions within a molecule.",
      "dtypeStr": "r",
      "name": "x_amber_pair_molecule_interaction_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": [
        "x_amber_number_of_defined_pair_interactions",
        "number_of_atoms_per_interaction"
      ],
      "superNames": [
        "section_molecule_interaction"
      ]
    }, {
      "description": "MD thermostat level (see wiki: single, multiple, regional).",
      "dtypeStr": "C",
      "name": "x_amber_thermostat_level",
      "shape": [],
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "MD thermostat target temperature.",
      "dtypeStr": "f",
      "name": "x_amber_thermostat_target_temperature",
      "shape": [],
      "units": "K",
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "MD thermostat relaxation time.",
      "dtypeStr": "f",
      "name": "x_amber_thermostat_tau",
      "shape": [],
      "units": "s",
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "MD thermostat type, valid values are defined in the thermostat_type wiki page.",
      "dtypeStr": "C",
      "name": "x_amber_thermostat_type",
      "shape": [],
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "Program version date.",
      "dtypeStr": "C",
      "name": "x_amber_program_version_date",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
    "description":"test",
    "name": "x_amber_xlo_xhi",
    "superNames": [
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  }, {
    "description":"Filename of data file",
    "name": "x_amber_data_file_store",
    "superNames": [
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  }, {
    "description":"dummy",
    "name": "x_amber_dummy",
    "superNames": [
      "section_system",
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  },  {
    "name": "x_amber_section_input_output_files",
    "kindStr": "type_section",
    "description": "Temperory variable to store input and output file keywords",
    "repeats": false,
    "shape": [],
    "superNames": [
      "section_run"
    ]
  },   {
    "description":"finline in mdin",
    "name": "x_amber_mdin_finline",
    "superNames": [
      "section_system",
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  },  {
    "name": "x_amber_input_units_store",
    "description": "It determines the units of all quantities specified in the input script and data file, as well as quantities output to the screen, log file, and dump files.",
    "superNames": ["section_topology"],
    "dtypeStr": "C",
    "shape": []
  },
    {
      "name": "x_amber_data_bond_types_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_amber_data_bond_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_amber_data_angle_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_amber_data_atom_types_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_amber_data_dihedral_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_amber_data_angles_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_data_angle_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_data_bond_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_data_dihedral_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_data_dihedral_coeff_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_masses_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_data_topo_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_traj_timestep_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_traj_number_of_atoms_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_traj_box_bound_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },    {
      "name": "x_amber_traj_box_bounds_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_traj_variables_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_traj_atoms_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_amber_program_working_path",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_program_execution_host",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_program_execution_path",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_program_module",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_program_execution_date",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_program_execution_time",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_mdin_header",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_amber_mdin_wt",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Parameters of mdin belonging to section method.",
      "kindStr": "type_abstract_document_content",
      "name": "x_amber_mdin_method",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "section for gathering values for MD steps",
      "kindStr": "type_section",
      "name": "x_amber_section_single_configuration_calculation",
      "repeats": true,
      "superNames": [
        "section_single_configuration_calculation"
      ]
    }, {
      "description": "Parameters of mdout belonging to section_single_configuration_calculation.",
      "kindStr": "type_abstract_document_content",
      "name": "x_amber_mdout_single_configuration_calculation",
      "superNames": [
        "x_amber_section_single_configuration_calculation"
      ]
    }, {
      "description": "Parameters of mdin belonging to section method.",
      "kindStr": "type_abstract_document_content",
      "name": "x_amber_mdout_method",
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Parameters of mdin belonging to settings run.",
      "kindStr": "type_abstract_document_content",
      "name": "x_amber_mdout_run",
      "superNames": [
        "settings_run"
      ]
    }, {
      "description": "Parameters of mdin belonging to settings run.",
      "kindStr": "type_abstract_document_content",
      "name": "x_amber_mdin_run",
      "superNames": [
        "settings_run"
      ]
    }
  ]
}