| 1 |
|
#ifndef TYPES_ATOMTYPE_HPP |
| 2 |
|
#define TYPES_ATOMTYPE_HPP |
| 3 |
|
|
| 4 |
– |
#include "math/SquareMatrix3.hpp" |
| 4 |
|
#include "utils/PropertyMap.hpp" |
| 6 |
– |
|
| 7 |
– |
|
| 5 |
|
#define __C |
| 6 |
|
#include "types/AtomTypeProperties.h" |
| 7 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
| 31 |
|
|
| 32 |
|
void setIdent(int id) {atp.ident = id;} |
| 33 |
|
int getIdent() {return atp.ident;} |
| 34 |
+ |
|
| 35 |
+ |
void setName(char* n) {strcpy(name, n);} |
| 36 |
+ |
char* getName() {return name;} |
| 37 |
|
|
| 38 |
|
void setLennardJones() { atp.is_LennardJones = 1; } |
| 39 |
|
bool isLennardJones() { return atp.is_LennardJones; } |
| 40 |
|
|
| 41 |
|
void setElectrostatic() { atp.is_Electrostatic = 1; } |
| 42 |
|
bool isElectrostatic() { return atp.is_Electrostatic; } |
| 43 |
< |
|
| 44 |
< |
void setSticky() { atp.is_Sticky = 1; } |
| 45 |
< |
bool isSticky() { return atp.is_Sticky; } |
| 46 |
< |
|
| 47 |
< |
void setGayBerne() { atp.is_GayBerne = 1; } |
| 48 |
< |
bool isGayBerne() { return atp.is_GayBerne; } |
| 49 |
< |
|
| 43 |
> |
|
| 44 |
|
void setEAM() { atp.is_EAM = 1; } |
| 45 |
|
bool isEAM() { return atp.is_EAM; } |
| 46 |
< |
|
| 53 |
< |
void setShape() { atp.is_Shape = 1; } |
| 54 |
< |
bool isShape() { return atp.is_Shape; } |
| 55 |
< |
|
| 46 |
> |
|
| 47 |
|
void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} |
| 48 |
|
bool isCharge() { return atp.is_Charge; } |
| 49 |
< |
|
| 50 |
< |
void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;} |
| 51 |
< |
bool isDipole() { return atp.is_Dipole; } |
| 61 |
< |
|
| 62 |
< |
Mat3x3d getI() { return I; } |
| 63 |
< |
void setI(Mat3x3d theI) { I = theI; } |
| 64 |
< |
|
| 49 |
> |
|
| 50 |
> |
PropertyMap properties; |
| 51 |
> |
|
| 52 |
|
private: |
| 53 |
|
|
| 54 |
|
AtomTypeProperties atp; |
| 68 |
– |
PropertyMap pm; |
| 55 |
|
double mass; |
| 56 |
< |
Mat3x3d I; |
| 56 |
> |
char* name; |
| 57 |
|
|
| 72 |
– |
|
| 58 |
|
}; |
| 59 |
|
} |
| 60 |
|
#endif |
