from pygromos.utils.typing import List
[docs]class gromos_tre_block_names_table:
totals_subblock_names: List[str]
eds_subblock_names_singleState: List[str]
lam_subblock_names_singleLam: List[str]
[docs]class gromos_2015_tre_block_names_table(gromos_tre_block_names_table):
totals_subblock_names = [
"totene",
"totkin",
"totpot",
"totcov",
"totbond",
"totangle",
"totimproper",
"totdihedral",
"totcrossdihedral",
"totnonbonded",
"totlj",
"totcrf",
"totls",
"totlspair",
"totlsreal",
"totlsk",
"totlsa",
"totlsself",
"totlssurf",
"totpolself",
"totspecial",
"totsasa",
"totsasavol",
"totconstraint",
"totdisres",
"totdisfieldres",
"totdihres",
"totposres",
"totjval",
"totxray",
"totle",
"totorder",
"totsymm",
"eds_vr,entropy",
"totqm",
"totbsleus",
"totrdc",
"wip1",
]
eds_subblock_names_singleState = ["total", "nonbonded", "special"]
eds_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)
lam_subblock_names_singleLam = [
"A_e_lj",
"B_e_lj",
"A_e_crf",
"B_e_crf",
"AB_kinetic",
"AB_bond",
"AB_angle",
"AB_improper",
"AB_disres",
"AB_dihres",
"AB_disfld",
]
lam_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)
[docs]class gromos_2020_tre_block_names_table(gromos_tre_block_names_table):
totals_subblock_names = [
"totene",
"totkin",
"totpot",
"totcov",
"totbond",
"totangle",
"totimproper",
"totdihedral",
"totcrossdihedral",
"totnonbonded",
"totlj",
"totcrf",
"totls",
"totlspair",
"totlsreal",
"totlsk",
"totlsa",
"totlsself",
"totlssurf",
"totpolself",
"totspecial",
"totsasa",
"totsasavol",
"totconstraint",
"totdisres",
"totdisfieldres",
"totdihres",
"totposres",
"totjval",
"totxray",
"totle",
"totorder",
"totsymm",
"eds_vr,entropy",
"totqm",
"totbsleus",
"totrdc",
"wip1",
"wip2",
"wip3",
"wip4",
"wip5",
"wip6",
"wip7",
]
eds_subblock_names_singleState = ["total", "nonbonded", "special", "offset"]
eds_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)
lam_subblock_names_singleLam = [
"A_e_lj",
"B_e_lj",
"A_e_crf",
"B_e_crf",
"AB_kinetic",
"AB_bond",
"AB_angle",
"AB_improper",
"AB_disres",
"AB_dihres",
"AB_disfld",
]
lam_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)
[docs]class gromos_2021_tre_block_names_table(gromos_tre_block_names_table):
totals_subblock_names = [
"totene",
"totkin",
"totpot",
"totcov",
"totbond",
"totangle",
"totimproper",
"totdihedral",
"totcrossdihedral",
"totnonbonded",
"totlj",
"totcrf",
"totls",
"totlspair",
"totlsreal",
"totlsk",
"totlsa",
"totlsself",
"totlssurf",
"totpolself",
"totspecial",
"totsasa",
"totsasavol",
"totconstraint",
"totdisres",
"totdisfieldres",
"totdihres",
"totposres",
"totjval",
"totxray",
"totle",
"totorder",
"totsymm",
"eds_vmix",
"eds_vr",
"eds_emax",
"eds_emin",
"eds_globmin",
"eds_globminfluc",
"entropy",
"totqm",
"totbsleus",
"totrdc",
"totangres",
"wip1",
"wip2",
"wip3",
"wip4",
"wip5",
"wip6",
]
eds_subblock_names_singleState = ["total", "nonbonded", "special", "offset"]
eds_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)
lam_subblock_names_singleLam = [
"A_e_lj",
"B_e_lj",
"A_e_crf",
"B_e_crf",
"AB_kinetic",
"AB_bond",
"AB_angle",
"AB_improper",
"AB_disres",
"AB_dihres",
"AB_disfld",
]
lam_subblock_names = (
None # is generated on the fly in get_eds of TRE - depends on num_states -> simulation specific
)