Source code for schrodinger.forcefield.constants

"""
Copyright Schrodinger, LLC. All rights reserved.

Module of constants commonly used in force field python software, which
includes the ffbuilder components.
"""

import enum

GEOPT_SUFFIX = "_opt"

# FFBuilder specific files and properties
FFBUILDER_GUI_FILE = "ligs.mae"
FFBUILDER_FRAGS_FILE = "cap_out.mae"
FFBUILDER_SQL = "ffb.sql"
FFBUILDER_DB_V2 = "ffb_db_v2.sql"
DATA_ID_PROP = "s_ff_data_id"
FFBUILDER_PROP_ANALYZED = "b_ff_analyzed"
RESTRAINT_BOND_PROP = "s_ff_restraint"
CONSTRAINT_BOND_PROP = "s_ff_constraint"

# QM-launching workflows subdirectory names
QMDIR = "qm"
MINDIR = "min"
WORKDIR = "work"

# Status flag values used in the SQL database
# TODO: Turn these into enum.Enum classes
PARAM_MISSING, PARAM_CUSTOM = 0, 1
DATA_ERROR, DATA_PLOT = 13, 20

# Default restraint force constant (kcal/mol/deg^2)
# Appoximately 10000.0 (kJ/mol/rad^2)
DEFAULT_RESTRAINT_FORCE_CONSTANT = 0.728053106566

# Number of arguments for creating
# Restraint and Constraint objects
RESTRAINT_LENGTH = 7
CONSTRAINT_LENGTH = 5

ANN_MODEL_NAME = "ani"
ALLOW_ANN_CHARGES = "allow_ani_charges"


class GeometryOptMethod(enum.Enum):
    DFT = 'DFT_ALL'
    HYBRID = 'S-ANI_NEUTRAL'
    ANN = 'S-ANI_ALL'
    DEFAULT = HYBRID

    def __str__(self):
        return self.value