diff --git a/meta_info/nomad_meta_info/gromos.nomadmetainfo.json b/meta_info/nomad_meta_info/gromos.nomadmetainfo.json index f70255fcdb60db9d6dd0c8db6610226dd0cc3376..43a506f79c5f7996b6534ce2adad4ac97f61adbe 100644 --- a/meta_info/nomad_meta_info/gromos.nomadmetainfo.json +++ b/meta_info/nomad_meta_info/gromos.nomadmetainfo.json @@ -2300,6 +2300,15 @@ "superNames": [ "section_frame_sequence" ] + }, { + "description": "Gives the number of covalent_energies in this sequence of frames, see x_gromos_frame_sequence_covalent_energy.", + "dtypeStr": "i", + "kindStr": "type_dimension", + "name": "x_gromos_number_of_covalent_energies_in_sequence", + "shape": [], + "superNames": [ + "section_frame_sequence" + ] }, { "description": "Gives the number of misc_energies in this sequence of frames, see x_gromos_frame_sequence_misc_energy.", "dtypeStr": "i", @@ -2559,6 +2568,26 @@ "superNames": [ "section_frame_sequence" ] + }, { + "description": "Array containing the strictly increasing indices of the frames the x_gromos_frame_sequence_covalent_energy values refers to. If not given it defaults to the trivial mapping 0,1,...", + "dtypeStr": "i", + "name": "x_gromos_frame_sequence_covalent_energy_frames", + "shape": [ + "x_gromos_number_of_covalent_energies_in_sequence" + ], + "superNames": [ + "section_frame_sequence" + ] + }, { + "description": "Array containing the values of the covalent_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_covalent_energy_frames.", + "dtypeStr": "f", + "name": "x_gromos_frame_sequence_covalent_energy_frames", + "shape": [ + "x_gromos_number_of_covalent_energies_in_sequence" + ], + "superNames": [ + "section_frame_sequence" + ] }, { "description": "Array containing the values of the misc_energy along this sequence of frames (i.e., a trajectory, a frame is one section_single_configuration_calculation). If not all frames have a value the indices of the frames that have a value are stored in frame_sequence_misc_energy_frames.", "dtypeStr": "f",