BALL::MMFF94ESParameters Class Reference
[MMFF94 Force
Field.]
MMFF94 parameters for partial
charges for electrostatics (see MMFFCHG.PAR MMFFPBCI.PAR).
More...
#include <MMFF94Parameters.h>
Inheritance diagram for BALL::MMFF94ESParameters:
[legend]
Public Member Functions |
|
| MMFF94ESParameters () | |
| Default constructor. |
|
| virtual | ~MMFF94ESParameters () |
| Destructor. |
|
| const MMFF94ESParameters & | operator= (const MMFF94ESParameters ¶m) |
| Assignment operator. |
|
| virtual void | clear () |
| Clear method. |
|
| double | getPartialCharge (Position at1, Position at2, Position bt) const |
| Get the partial charge increment for
the two atom types and the bond type. |
|
| bool | readEmpiricalParameters (Parameters &p, const String §ion) throw (Exception::FileNotFound) |
| double | getPhi (Index atom_type) const |
| double | getPBCI (Index atom_type) const |
Protected Member Functions |
|
| virtual bool | setup_ (const vector< vector< String > > &) |
| Position | getIndex_ (Position at1, Position at2, Position bt) const |
Protected Attributes |
|
| vector< double > | parameters_ |
| parameters |
|
| vector< double > | phis_ |
| vector< double > | pbcis_ |
Detailed Description
MMFF94 parameters for partial charges for electrostatics (see MMFFCHG.PAR MMFFPBCI.PAR).Member Function Documentation
| double BALL::MMFF94ESParameters::getPartialCharge | ( | Position | at1, | |
| Position | at2, | |||
| Position | bt | |||
| ) | const |
Get the partial charge increment for the two atom types and the bond type.
The increment is for the atom with atom type at1. 99 is return if no increment could be calculated.
