Commit fb1ae76b authored by Berk Onat's avatar Berk Onat
Browse files

Cleaning NAMD meta info file and add new meta info names

parent da949d99
......@@ -334,6 +334,30 @@
"superNames": [
"section_run"
]
}, {
"description": "Program Build OS/ARCH",
"name": "x_namd_build_osarch",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Program Build date",
"name": "x_namd_program_build_date",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Program citations",
"name": "x_namd_program_citation",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "Number of tasks in parallel program (MPI).",
"name": "x_namd_number_of_tasks",
......@@ -343,7 +367,7 @@
"section_run"
]
}, {
"description": "NAMD program module (gmx) version.",
"description": "NAMD program module version.",
"name": "x_namd_program_module_version",
"dtypeStr": "C",
"shape": [],
......@@ -394,753 +418,150 @@
]
}, {
"description": "NAMD input topology file.",
"name": "x_namd_inout_file_topoltpr",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "NAMD input trajectory file.",
"name": "x_namd_inout_file_trajtrr",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "NAMD input compressed trajectory file.",
"name": "x_namd_inout_file_trajcompxtc",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "NAMD input coordinates and state file.",
"name": "x_namd_inout_file_statecpt",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "NAMD output configuration file.",
"name": "x_namd_inout_file_confoutgro",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "NAMD output energies file.",
"name": "x_namd_inout_file_eneredr",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_input_output_files"
]
}, {
"description": "Parameters of mdin belonging to x_namd_section_control_parameters.",
"kindStr": "type_abstract_document_content",
"name": "x_namd_mdin_input_output_files",
"repeats": true,
"superNames": [
"x_namd_section_input_output_files"
]
}, {
"name": "x_namd_section_control_parameters",
"kindStr": "type_section",
"description": "Section to store the input and output control parameters",
"repeats": true,
"shape": [],
"superNames": [
"section_run"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_namd_version",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_precision",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_memory_model",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_mpi_library",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_openmp_support",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_gpu_support",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_opencl_support",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_invsqrt_routine",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_simd_instructions",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_fft_library",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_rdtscp_usage",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_cxx11_compilation",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_tng_support",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_tracing_support",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_built_on",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_built_by",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_build_osarch",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_build_cpu_vendor",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_build_cpu_brand",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_build_cpu_family",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_build_cpu_features",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_c_compiler",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_c_compiler_flags",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_cxx_compiler",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_cxx_compiler_flags",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_boost_version",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_integrator",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_tinit",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_dt",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nsteps",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_initstep",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_simulationpart",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_commmode",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstcomm",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_bdfric",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_ldseed",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_emtol",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_emstep",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_niter",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_fcstep",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstcgsteep",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nbfgscorr",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_rtpi",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstxout",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstvout",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstfout",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstlog",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstcalcenergy",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstenergy",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstxoutcompressed",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_compressedxprecision",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_cutoffscheme",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstlist",
"dtypeStr": "C",
"shape": [],
"superNames": [
"section_run",
"x_namd_section_control_parameters"
]
}, {
"description": "NAMD running environment and control parameters.",
"name": "x_namd_inout_control_nstype",
"dtypeStr": "C",
"shape": [],
"superNames": [