Source code for schrodinger.application.jaguar.constants

# Copyright Schrodinger, LLC. All rights reserved.
"""
Constants used in unit conversion. Numerical values sourced from
mmshare/python/modules/schrodinger/utils/units.py

"""
from schrodinger.utils import units
import enum

# jname property for smap file creation
JNAME = 's_j_jname'

# kcal per mol per hartree, name shortened since we always mean kcal/mol
# when we say kcal
kcal_per_hartree = units.KCAL_PER_MOL_PER_HARTREE
angstrom_per_bohr = units.ANGSTROM_PER_BOHR
ev_per_hartree = units.EV_PER_HARTREE

# Jaguar aliases
_harkcal = kcal_per_hartree

# Unit names - all are singular, all names begin with 'un' as a semantic
# identifier that they are 'u'nit 'n'ames.
unHartree = "Hartree"
unHartreePerBohr = "Hartree/Bohr"
unAtomicMassUnit = "amu"  # originally, this was 'u'; not sure what's better
unDebye = "Debye"
unKcalPerMol = "kcal/mol"
unAngstrom = "Angstrom"
unBohr = "Bohr"
unDegree = "degree"
unRadian = "radian"
unInverseCentimeter = "1/cm"
unMDynePerAngstrom = "mDyne/Angstrom"
unKilometersPerMol = "km/mol"
unDipoleStrength = "DSU"  # Dipole Strength Units, 10**(-40) esu**2 cm**2
unRotationalStrength = "RSU"  # Rot. Strength Units, 10**(-44) esu**2 cm**2
unAngstrom4 = "Angstrom^4"

# Calculation types
ctHF = "HF"
ctUHF = "UHF"
ctROHF = "ROHF"
ctDFT = "DFT"
ctUDFT = "UDFT"
ctRODFT = "RODFT"
ctSODFT = "SODFT"
ctGVB = "GVB"
ctGVBLMP2 = "GVB/LMP2"
ctGVBRCI = "GVB/RCI"
ctLMP2 = "LMP2"
ctROHFLMP2 = "ROHF/LMP2"
ctUSER = "USER_HAM"
ctATOMICAVG = "ATOMIC-AVG"
ctOSS = "OSS"
ctNDDO = "NDDO"
ctSCHRODINGER_ANI = "SCHRODINGER-ANI"
ctANI_CC = "ANI-CC"
ctQRNN = 'QRNN'
ctQRNN_TB = 'QRNN-TB'
ctQRNN_TB_TRANSFER = 'QRNN-TB_Transfer'
ctQRNN_TRANSFER = 'QRNN_Transfer'
_calc_types = {
    ctHF, ctUHF, ctROHF, ctDFT, ctUDFT, ctRODFT, ctSODFT, ctGVB, ctGVBLMP2,
    ctGVBRCI, ctLMP2, ctROHFLMP2, ctUSER, ctATOMICAVG, ctOSS, ctNDDO,
    ctSCHRODINGER_ANI, ctANI_CC, ctQRNN, ctQRNN_TB, ctQRNN_TB_TRANSFER,
    ctQRNN_TRANSFER
}

TOTAL_FREE_ENERGY = "r_j_Total_Free_Energy_at_"
TOTAL_INF_SEP_FREE_ENERGY = "r_j_Inf_Sep_Total_Free_Energy_at_"
STD_CONC_FREE_ENERGY = "r_j_Total_Free_Energy_at_1M_"
STD_CONC_INF_SEP_FREE_ENERGY = "r_j_Inf_Sep_Total_Free_Energy_at_1M_"

# Symbolize skipping a data point in a coordinate-scan .grd file; added here to
# decouple plot_coord_scan_gui.py and distributed_scan.py (JAGUAR-10046)
SKIP_GRD_PNT = 'skip'


class FatalErrors(enum.IntEnum):
    """
    These are error codes reported by Jaguar as "ERROR X: msg" in the .out file
    """

    BAD_INTERNALS = 1475
    SCF_MAX_ITERS = 2256
    STOP_RXN_FAIL = 5016
    GEO_MAX_ITERS = 7019
    IRC_IS_NOT_TS = 7020
    OPT_STUCK = 7021
    ZERO_NORM_TANGENT = 7043
    LARGE_DIIS_ERROR = 7009
    LARGE_DENSITY_CHANGE = 7010