tinker.nomadmetainfo.json 57.7 KB
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{
  "type": "nomad_meta_info_1_0",
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  "description": "meta info used by the tinker parser, all names are expected to start with x_tinker_",
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  "dependencies": [ {
      "relativePath": "common.nomadmetainfo.json"
    }, {
      "relativePath": "meta_types.nomadmetainfo.json"
    }],
  "metaInfos": [ {
      "description": "PBC image flag index.",
      "dtypeStr": "i",
      "name": "x_tinker_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_tinker_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_tinker_atom_positions_wrapped",
      "shape": [
        "number_of_atoms",
        3
      ],
      "units": "m",
      "superNames": [
        "section_system"
      ]
    }, {
      "description": "Lattice dimensions in a vector. Vector includes [a, b, c] lengths.",
      "dtypeStr": "f",
      "name": "x_tinker_lattice_lengths",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "section_system",
        "configuration_core"
      ]
    }, {
      "description": "Angles of lattice vectors. Vector includes [alpha, beta, gamma] in degrees.",
      "dtypeStr": "f",
      "name": "x_tinker_lattice_angles",
      "repeats": true,
      "shape": [
        3
      ],
      "superNames": [
        "section_system",
        "configuration_core"
      ]
    }, {
      "description": "MD barostat target pressure.",
      "dtypeStr": "f",
      "name": "x_tinker_barostat_target_pressure",
      "shape": [],
      "units": "Pa",
      "superNames": [
        "settings_barostat"
      ]
    }, {
      "description": "MD barostat relaxation time.",
      "dtypeStr": "f",
      "name": "x_tinker_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_tinker_barostat_type",
      "shape": [],
      "superNames": [
        "settings_barostat"
      ]
    }, {
      "description": "MD integration time step.",
      "dtypeStr": "f",
      "name": "x_tinker_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_tinker_integrator_type",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Periodic boundary condition type in the sampling (non-PBC or PBC).",
      "dtypeStr": "C",
      "name": "x_tinker_periodicity_type",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Atom name of an atom in topology definition.",
      "name": "x_tinker_atom_name",
      "dtypeStr": "C",
      "shape": [], 
      "superNames": [
        "section_atom_type"
      ]   
    }, {
      "description": "Atom type of an atom in topology definition.",
      "name": "x_tinker_atom_type",
      "dtypeStr": "C",
      "shape": [], 
      "superNames": [
        "section_atom_type"
      ]   
    }, {
      "description": "Atom type of an atom in topology definition.",
      "name": "x_tinker_atom_element",
      "dtypeStr": "C",
      "shape": [], 
      "superNames": [
        "section_atom_type"
      ]   
    }, {
      "description": "Element symbol of an atom type.",
      "dtypeStr": "C",
      "name": "x_tinker_atom_type_element",
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
    }, {
      "description": "van der Waals radius of an atom type.",
      "dtypeStr": "f",
      "name": "x_tinker_atom_type_radius",
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
    }, {
      "description": "Reference to the atom type of each interaction atoms.",
      "dtypeStr": "r",
      "name": "x_tinker_interaction_atom_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": ["number_of_atoms_per_interaction"],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Number of atoms involved in this type.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "number_of_atoms_per_type",
      "shape": [],
      "superNames": [
        "section_atom_type"
      ]
    }, {
      "description": "Reference to the atoms of each atom type.",
      "dtypeStr": "r",
      "name": "x_tinker_atom_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type",
        "x_tinker_section_atom_to_atom_type_ref"
      ],
      "shape": ["number_of_atoms_per_type"],
      "superNames": [
        "section_topology",
        "x_tinker_section_atom_to_atom_type_ref"
      ]
    }, {
      "description": "Langevin thermostat damping factor.",
      "dtypeStr": "f",
      "name": "x_tinker_langevin_gamma",
      "shape": [],
      "units": "s",
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "Reference to the atom type of each molecule interaction atoms.",
      "dtypeStr": "r",
      "name": "x_tinker_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_tinker_number_of_defined_molecule_pair_interactions",
      "shape": [],
      "superNames": [
        "section_molecule_interaction"
      ]
    }, {
      "description": "Number of defined pair interactions (L-J pairs).",
      "dtypeStr": "i",
      "name": "x_tinker_number_of_defined_pair_interactions",
      "shape": [],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Number of requested MD integration time steps.",
      "dtypeStr": "f",
      "name": "x_tinker_number_of_steps_requested",
      "shape": [],
      "superNames": [
        "settings_integrator"
      ]
    }, {
      "description": "Reference to the atom type for pair interactions.",
      "dtypeStr": "r",
      "name": "x_tinker_pair_interaction_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": [
        "x_tinker_number_of_defined_pair_interactions",
        "number_of_atoms_per_interaction"
      ],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Pair interactions parameters.",
      "dtypeStr": "f",
      "name": "x_tinker_pair_interaction_parameters",
      "shape": [
        "x_tinker_number_of_defined_pair_interactions",
        2
      ],
      "superNames": [
        "section_interaction"
      ]
    }, {
      "description": "Molecule pair interactions parameters.",
      "dtypeStr": "f",
      "name": "x_tinker_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_tinker_pair_molecule_interaction_to_atom_type_ref",
      "referencedSections": [
        "section_atom_type"
      ],
      "shape": [
        "x_tinker_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_tinker_thermostat_level",
      "shape": [],
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "MD thermostat target temperature.",
      "dtypeStr": "f",
      "name": "x_tinker_thermostat_target_temperature",
      "shape": [],
      "units": "K",
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "MD thermostat relaxation time.",
      "dtypeStr": "f",
      "name": "x_tinker_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_tinker_thermostat_type",
      "shape": [],
      "superNames": [
        "settings_thermostat"
      ]
    }, {
      "description": "Program version date.",
      "dtypeStr": "C",
      "name": "x_tinker_program_version_date",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Program task no.",
      "name": "x_tinker_parallel_task_nr",
      "dtypeStr": "f",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Program Build OS/ARCH",
      "name": "x_tinker_build_osarch",
      "dtypeStr": "C",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Output file creator",
      "name": "x_tinker_output_created_by_user",
      "dtypeStr": "C",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Highest tinker warning level in the run.",
      "name": "x_tinker_most_severe_warning_level",
      "dtypeStr": "C",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Program Build date",
      "name": "x_tinker_program_build_date",
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      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Program citations",
      "name": "x_tinker_program_citation",
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      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Program copyright",
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      "name": "x_tinker_program_copyright",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "Number of tasks in parallel program (MPI).",
      "name": "x_tinker_number_of_tasks",
      "dtypeStr": "f",
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      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "tinker program module version.",
      "name": "x_tinker_program_module_version",
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      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
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      "description": "tinker program license.",
      "name": "x_tinker_program_license",
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      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
    "description":"test",
    "name": "x_tinker_xlo_xhi",
    "superNames": [
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  }, {
    "description":"Filename of data file",
    "name": "x_tinker_data_file_store",
    "superNames": [
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  }, {
    "description":"dummy",
    "name": "x_tinker_dummy",
    "superNames": [
      "section_system",
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  },  {
    "name": "x_tinker_section_input_output_files",
    "kindStr": "type_section",
    "description": "Section to store input and output file names",
    "repeats": true,
    "shape": [],
    "superNames": [
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      "section_run",
      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker input topology file.",
    "name": "x_tinker_inout_file_structure",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output trajectory file.",
    "name": "x_tinker_inout_file_trajectory",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output trajectory file.",
    "name": "x_tinker_inout_file_traj_coord",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output file for velocities in the trajectory.",
    "name": "x_tinker_inout_file_traj_vel",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output file for forces in the trajectory.",
    "name": "x_tinker_inout_file_traj_force",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output coordinates file.",
    "name": "x_tinker_inout_file_output_coord",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output velocities file.",
    "name": "x_tinker_inout_file_output_vel",
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    "dtypeStr": "C",
    "shape": [],
    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
  }, {
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    "description": "tinker output forces file.",
    "name": "x_tinker_inout_file_output_force",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "tinker input coordinates file.",
    "name": "x_tinker_inout_file_input_coord",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "tinker input velocities file.",
    "name": "x_tinker_inout_file_input_vel",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "tinker restart coordinates file.",
    "name": "x_tinker_inout_file_restart_coord",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "tinker restart velocities file.",
    "name": "x_tinker_inout_file_restart_vel",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "tinker MD output log file.",
    "name": "x_tinker_inout_file_output_log",
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    "dtypeStr": "C",
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    "shape": [],
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    "superNames": [
      "section_run",
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      "x_tinker_section_control_parameters"
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    ]
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  }, {
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    "description": "Parameters of mdin belonging to x_tinker_section_control_parameters.",
    "kindStr": "type_abstract_document_content",
    "name": "x_tinker_mdin_input_output_files",
    "repeats": true,
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    "superNames": [
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      "x_tinker_section_input_output_files"
    ]
  },   {
    "name": "x_tinker_section_control_parameters",
    "kindStr": "type_section",
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    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
    "name": "x_tinker_inout_control_structure_file",
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    "dtypeStr": "C",
    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
    "name": "x_tinker_inout_control_parameter_file",
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    "dtypeStr": "C",
    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
    "name": "x_tinker_inout_control_input_file",
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    "dtypeStr": "C",
    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
    "name": "x_tinker_inout_control_topology_file",
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    "dtypeStr": "C",
    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
    "name": "x_tinker_inout_control_configuration_file",
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    "dtypeStr": "C",
    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
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    "name": "x_tinker_inout_control_number_of_parameter_files",
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    "dtypeStr": "i",
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    "shape": [], 
    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
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    "description": "tinker running environment and control parameters.",
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    "name": "x_tinker_inout_control_parameter_files",
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    "dtypeStr": "C",
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    "shape": [
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        "x_tinker_inout_control_number_of_parameter_files"
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    ], 
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    "superNames": [
      "section_run",
      "x_tinker_section_control_parameters"
    ]   
  }, {
    "name": "x_tinker_section_atom_to_atom_type_ref",
    "kindStr": "type_section",
    "description": "Section to store atom label to atom type definition list",
    "repeats": true,
    "shape": [],
    "superNames": [
      "section_topology"
    ]
  }, {
    "description": "Parameters of mdin belonging to x_tinker_section_control_parameters.",
    "kindStr": "type_abstract_document_content",
    "name": "x_tinker_mdin_control_parameters",
    "repeats": true,
    "superNames": [
      "x_tinker_section_control_parameters"
    ]
  },   {
    "description":"finline in mdin",
    "name": "x_tinker_mdin_finline",
    "superNames": [
      "section_system",
      "section_run"
    ],
    "dtypeStr": "C",
    "shape": []
  },  {
    "name": "x_tinker_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_tinker_data_bond_types_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_tinker_data_bond_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_tinker_data_angle_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_tinker_data_atom_types_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_tinker_data_dihedral_count_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "i",
      "shape": []
    },
    {
      "name": "x_tinker_data_angles_store",
      "description": "store temporarly",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_data_angle_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_data_bond_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_data_dihedral_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_data_dihedral_coeff_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_masses_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_data_topo_list_store",
      "description": "tmp",
      "superNames": ["section_topology"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_traj_timestep_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_traj_number_of_atoms_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_traj_box_bound_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },    {
      "name": "x_tinker_traj_box_bounds_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_traj_variables_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_traj_atoms_store",
      "description": "tmp",
      "superNames": ["section_system"],
      "dtypeStr": "C",
      "shape": []
    },
    {
      "name": "x_tinker_program_working_path",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_program_execution_host",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_program_execution_path",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_program_module",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_program_execution_date",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_program_execution_time",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_mdin_header",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    },
    {
      "name": "x_tinker_mdin_wt",
      "description": "tmp",
      "dtypeStr": "C",
      "shape": [],
      "superNames": [
        "section_run"
      ]
    }, {
      "description": "Gives the number of volumes in this sequence of frames, see x_tinker_frame_sequence_volume.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
      "name": "x_tinker_number_of_volumes_in_sequence",
      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
      "description": "Gives the number of densities in this sequence of frames, see x_tinker_frame_sequence_density.",
      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_density_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of bond_energies in this sequence of frames, see x_tinker_frame_sequence_bond_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_bond_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of bond_energies in this sequence of frames, see x_tinker_frame_sequence_virial_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_virial_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of angle_energies in this sequence of frames, see x_tinker_frame_sequence_angle_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_angle_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of proper_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_proper_dihedral_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_proper_dihedral_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of improper_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_improper_dihedral_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_improper_dihedral_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of cross_dihedral_energies in this sequence of frames, see x_tinker_frame_sequence_cross_dihedral_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_cross_dihedral_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {
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      "description": "Gives the number of vdw_energies in this sequence of frames, see x_tinker_frame_sequence_vdw_energy.",
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      "dtypeStr": "i",
      "kindStr": "type_dimension",
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      "name": "x_tinker_number_of_vdw_energies_in_sequence",
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      "shape": [],
      "superNames": [
        "section_frame_sequence"
      ]
    }, {