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;} |
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; |