| 70 |
|
|
| 71 |
|
double getMass() const {return c_mass;} |
| 72 |
|
void setMass(double mass) {c_mass = mass;} |
| 73 |
+ |
|
| 74 |
+ |
double getEamRcut() const {return myEamRcut;} |
| 75 |
+ |
void setEamRcut(double eamRcut) {myEamRcut = eamRcut;} |
| 76 |
|
|
| 77 |
|
double getSigma() const {return c_sigma;} |
| 78 |
|
void setSigma(double sigma) {c_sigma = sigma;} |
| 108 |
|
void seVDW( void ) { is_VDW = 1; is_LJ = 0; } |
| 109 |
|
int isVDW( void ) { return is_VDW; } |
| 110 |
|
|
| 111 |
+ |
void setEAM( void ) { is_EAM = 1; } |
| 112 |
+ |
int isEAM( void ) { return is_EAM; } |
| 113 |
+ |
|
| 114 |
|
virtual int isDirectional( void ) = 0; |
| 115 |
|
|
| 116 |
|
|
| 121 |
|
double c_epslon; /* the esplon parameter for VDW interactions */ |
| 122 |
|
double c_covalent; // The covalent radius of the atom. |
| 123 |
|
|
| 124 |
+ |
double myEamRcut; // Atom rcut for eam defined by the forcefield. |
| 125 |
+ |
|
| 126 |
|
int index; /* set the atom's index */ |
| 127 |
|
int offset; // the atom's offset in the storage array |
| 128 |
|
int offsetX, offsetY, offsetZ; |
| 139 |
|
int has_dipole; // dipole boolean |
| 140 |
|
int is_VDW; // VDW boolean |
| 141 |
|
int is_LJ; // LJ boolean |
| 142 |
+ |
int is_EAM; //EAM boolean |
| 143 |
|
|
| 144 |
|
#ifdef IS_MPI |
| 145 |
|
int myGlobalIndex; |
| 224 |
|
void getTrq( double theT[3] ); |
| 225 |
|
void addTrq( double theT[3] ); |
| 226 |
|
|
| 227 |
< |
double getTx( void ) { return trq[offsetX];} |
| 228 |
< |
double getTy( void ) { return trq[offsetY]; } |
| 229 |
< |
double getTz( void ) { return trq[offsetZ]; } |
| 227 |
> |
// double getTx( void ) { return trq[offsetX];} |
| 228 |
> |
// double getTy( void ) { return trq[offsetY]; } |
| 229 |
> |
// double getTz( void ) { return trq[offsetZ]; } |
| 230 |
|
|
| 231 |
|
void addTx( double the_tx ) { trq[offsetX] += the_tx;} |
| 232 |
|
void addTy( double the_ty ) { trq[offsetY] += the_ty;} |
