81 |
|
int usePBC; // whether we use periodic boundry conditions. |
82 |
|
int useLJ; |
83 |
|
int useSticky; |
84 |
< |
int useDipole; |
84 |
> |
int useCharges; |
85 |
> |
int useDipoles; |
86 |
|
int useReactionField; |
87 |
|
int useGB; |
88 |
|
int useEAM; |
140 |
|
void getBoxM( double theBox[3][3] ); |
141 |
|
void scaleBox( double scale ); |
142 |
|
|
142 |
– |
void setRcut( double theRcut ); |
143 |
|
void setDefaultRcut( double theRcut ); |
144 |
– |
void setEcr( double theEcr ); |
144 |
|
void setDefaultEcr( double theEcr ); |
146 |
– |
void setEcr( double theEcr, double theEst ); |
145 |
|
void setDefaultEcr( double theEcr, double theEst ); |
146 |
|
void checkCutOffs( void ); |
147 |
|
|
184 |
|
|
185 |
|
SimState* myConfiguration; |
186 |
|
|
187 |
< |
double origRcut, origEcr; |
190 |
< |
int boxIsInit, haveOrigRcut, haveOrigEcr; |
187 |
> |
int boxIsInit, haveRcut, haveEcr; |
188 |
|
|
192 |
– |
double oldEcr; |
193 |
– |
double oldRcut; |
194 |
– |
|
189 |
|
double rList, rCut; // variables for the neighborlist |
190 |
|
double ecr; // the electrostatic cutoff radius |
191 |
|
double est; // the electrostatic skin thickness |