| 1 |
|
#ifndef TYPES_ATOMTYPE_HPP |
| 2 |
|
#define TYPES_ATOMTYPE_HPP |
| 3 |
|
|
| 4 |
< |
#include "math/SquareMatrix3.hpp" |
| 5 |
< |
#include "utils/PropertyMap.hpp" |
| 4 |
> |
#include <string> |
| 5 |
|
|
| 6 |
< |
|
| 6 |
> |
#include "utils/PropertyMap.hpp" |
| 7 |
|
#define __C |
| 8 |
|
#include "types/AtomTypeProperties.h" |
| 9 |
|
#include "UseTheForce/DarkSide/atype_interface.h" |
| 10 |
|
|
| 11 |
+ |
using namespace std; |
| 12 |
+ |
|
| 13 |
|
namespace oopse { |
| 14 |
|
/** |
| 15 |
|
* @class AtomType |
| 23 |
|
public: |
| 24 |
|
|
| 25 |
|
AtomType(); |
| 26 |
< |
~AtomType(); |
| 26 |
> |
virtual ~AtomType(){ }; |
| 27 |
|
/** |
| 28 |
|
* Finishes off the AtomType by communicating the logical portions of the |
| 29 |
|
* structure to the Fortran atype module |
| 35 |
|
|
| 36 |
|
void setIdent(int id) {atp.ident = id;} |
| 37 |
|
int getIdent() {return atp.ident;} |
| 38 |
+ |
|
| 39 |
+ |
void setName(string n) {name = n;} |
| 40 |
+ |
string getName() {return name;} |
| 41 |
|
|
| 42 |
|
void setLennardJones() { atp.is_LennardJones = 1; } |
| 43 |
|
bool isLennardJones() { return atp.is_LennardJones; } |
| 44 |
|
|
| 45 |
|
void setElectrostatic() { atp.is_Electrostatic = 1; } |
| 46 |
|
bool isElectrostatic() { return atp.is_Electrostatic; } |
| 47 |
< |
|
| 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 |
< |
|
| 47 |
> |
|
| 48 |
|
void setEAM() { atp.is_EAM = 1; } |
| 49 |
|
bool isEAM() { return atp.is_EAM; } |
| 50 |
< |
|
| 53 |
< |
void setShape() { atp.is_Shape = 1; } |
| 54 |
< |
bool isShape() { return atp.is_Shape; } |
| 55 |
< |
|
| 50 |
> |
|
| 51 |
|
void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} |
| 52 |
|
bool isCharge() { return atp.is_Charge; } |
| 53 |
< |
|
| 54 |
< |
void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;} |
| 53 |
> |
|
| 54 |
> |
bool isDirectional() { return atp.is_Directional; } |
| 55 |
|
bool isDipole() { return atp.is_Dipole; } |
| 56 |
+ |
bool isGayBerne() { return atp.is_GayBerne; } |
| 57 |
+ |
bool isSticky() { return atp.is_Sticky; } |
| 58 |
+ |
bool isShape() { return atp.is_Shape; } |
| 59 |
+ |
|
| 60 |
+ |
PropertyMap properties; |
| 61 |
+ |
|
| 62 |
+ |
protected: |
| 63 |
|
|
| 62 |
– |
Mat3x3d getI() { return I; } |
| 63 |
– |
void setI(Mat3x3d theI) { I = theI; } |
| 64 |
– |
|
| 65 |
– |
private: |
| 66 |
– |
|
| 64 |
|
AtomTypeProperties atp; |
| 68 |
– |
PropertyMap pm; |
| 65 |
|
double mass; |
| 66 |
< |
Mat3x3d I; |
| 66 |
> |
string name; |
| 67 |
|
|
| 72 |
– |
|
| 68 |
|
}; |
| 69 |
|
} |
| 70 |
|
#endif |
