| 31 |
|
delete[] frc; |
| 32 |
|
delete[] trq; |
| 33 |
|
} |
| 34 |
+ |
|
| 35 |
+ |
static double* getPosArray( void ) { return pos; } |
| 36 |
+ |
static double* getVelArray( void ) { return vel; } |
| 37 |
+ |
static double* getFrcArray( void ) { return frc; } |
| 38 |
+ |
static double* getTrqArray( void ) { return trq; } |
| 39 |
|
|
| 40 |
+ |
|
| 41 |
|
double getX() const {return pos[offsetX];} |
| 42 |
|
double getY() const {return pos[offsetY];} |
| 43 |
|
double getZ() const {return pos[offsetZ];} |
| 44 |
< |
void setX(double x) {pos[offsetX] = x;} |
| 44 |
> |
void setX(double x) {pos[offsetX] = x;} |
| 45 |
|
void setY(double y) {pos[offsetY] = y;} |
| 46 |
|
void setZ(double z) {pos[offsetZ] = z;} |
| 47 |
|
|
| 83 |
|
|
| 84 |
|
char *getType() {return c_name;} |
| 85 |
|
void setType(char * name) {strcpy(c_name,name);} |
| 86 |
+ |
|
| 87 |
+ |
int getIdent( void ) { return ident; } |
| 88 |
+ |
void setIdent( int info ) { ident = info; } |
| 89 |
+ |
|
| 90 |
+ |
#ifdef IS_MPI |
| 91 |
+ |
int getGlobalIndex( void ) { return myGlobalIndex; } |
| 92 |
+ |
void setGlobalIndex( int info ) { myGlobalIndex = info; } |
| 93 |
+ |
#endif // is_mpi |
| 94 |
|
|
| 95 |
|
void set_n_hydrogens( int n_h ) {c_n_hyd = n_h;} |
| 96 |
|
int get_n_hydrogens() const {return c_n_hyd;} |
| 120 |
|
|
| 121 |
|
int index; /* set the atom's index */ |
| 122 |
|
int offset; // the atom's offset in the storage array |
| 123 |
+ |
int offsetX, offsetY, offsetZ; |
| 124 |
|
|
| 125 |
|
char c_name[100]; /* it's name */ |
| 126 |
+ |
int ident; // it's unique numeric identity. |
| 127 |
|
|
| 128 |
|
int c_n_hyd; // the number of hydrogens bonded to the atom |
| 129 |
|
|
| 130 |
|
int has_dipole; // dipole boolean |
| 131 |
|
int is_VDW; // VDW boolean |
| 132 |
|
int is_LJ; // LJ boolean |
| 133 |
+ |
|
| 134 |
+ |
#ifdef IS_MPI |
| 135 |
+ |
int myGlobalIndex; |
| 136 |
+ |
#endif |
| 137 |
|
|
| 138 |
|
}; |
| 139 |
|
|
