Tables
public Tables(java.lang.String csv_angle,
java.lang.String csv_atom,
java.lang.String csv_bci,
java.lang.String csv_bndk,
java.lang.String csv_bond,
java.lang.String csv_covrad,
java.lang.String csv_dfsb,
java.lang.String csv_def,
java.lang.String csv_hblaurie,
java.lang.String csv_oop,
java.lang.String csv_pbci,
java.lang.String csv_stbn,
java.lang.String csv_torsion,
java.lang.String csv_vdws)
Construct a new Tables object. Takes several string paths to CSV
files to be used for the different parameter tables.
- Parameters:
csv_angle
- Path to the angles parameter table. The angle
table holds ideal angle and force constant values.
csv_atom
- Path to the atoms parameter table. This table
specifies the chemical, topological and geometrical properties
associated with each of the MMFF atom types.
csv_bci
- Path to the bond charge increments table. This
table is used for the MMFF partial charge computation.
csv_bndk
- Path to the bond length and default force
constants table. Used as fallback values if bond parameters
are not found in csv_bond.
csv_bond
- Path to the bond parameters table. Holds the ideal
length and force constants for bonds between MMFF atom typed
atoms.
csv_covrad
- Path to the CovRad CSV table.
csv_dfsb
- Path to the Dfsb CSV table. Holds the default
stretch bend parameters.
csv_def
- Path to the default types table. Holds fallback
MMFF types for atoms. Used to help find matches for energy
terms in their parameter tables.
csv_hblaurie
- Path to the HerschbachLaurie table. Parameters
table for Badger's rule.
csv_oop
- Path to the out of plane parameters table. Holds
the force constant parameter.
csv_pbci
- Path to the partial bond charge increments and
formal charge adjustments table.
csv_stbn
- Path to the stretch bend parameters table. Holds
the force constants for both i-j-k and k-j-i atom
configurations.
csv_torsion
- Path to the torsional parameters table. Holds
the three force constants for given MMFF atom types.
csv_vdws
- Path to the van der Waals parameters table.