#include <haatom.h>
Inheritance diagram for MatPoint:
Public Member Functions | |
| const char * | GetFFSymbol () const |
| Get Force Field symbol of the point. | |
| const char * | SetFFSymbol (HaString new_ff_symbol) |
| Set Force Field. | |
| virtual bool | IsHydrogen () const |
| check if the point is hydrogen | |
| virtual bool | IsAtom () const |
| check the mat point is an atom | |
| virtual void | Select () |
| Select MatPoint. | |
| virtual void | UnSelect () |
| Unselect MatPoint. | |
| virtual int | Selected () const |
| Check if MatPoint is selected. | |
| const char * | GetRef (int ref_type=ATOMREF_FULL) const |
| Get string with a reference ID of the Mat Point. | |
| virtual bool | FillRef (char *buf, int mode=ATOMREF_FULL) const |
| Write to the string ID of the Mat Point. | |
| int | SetParamFrom (const MatPoint &pt_ref) |
| Set Parameters from MatPoint reference. | |
| bool | SetCharge (double new_charge) |
| Set Charge of the point. | |
| double | GetCharge () const |
| Get Charge of the point. | |
| double | GetMass () const |
| get the mass of the point | |
| bool | SetMass (double new_mass) |
| Set the mass of the point. | |
Public Attributes | |
| double | charge |
| charge of the point (atomic charge) | |
| double | mass |
| Mass of the point in Atomic units. | |
| double | vdw_rad |
| atom VdW radius (in Bohr) to compute Van-der-Waals interactions | |
| double | ew |
| HaString | FFSymbol |
| Force-field symbol. | |
|
|
mimimum energy of vdW interaction < of the two identical atoms kcal/mol |
1.3.6