| 48 |
|
&trq, |
| 49 |
|
&Amat, |
| 50 |
|
&mu, |
| 51 |
< |
&ul ); |
| 51 |
> |
&ul, |
| 52 |
> |
&rc, |
| 53 |
> |
&massRatio); |
| 54 |
|
} |
| 55 |
|
else{ |
| 56 |
|
sprintf( painCave.errMsg, |
| 185 |
|
} |
| 186 |
|
} |
| 187 |
|
|
| 188 |
< |
void Atom::accept(BaseVisitor* v){ |
| 189 |
< |
v->visit(this); |
| 188 |
> |
void Atom::getRc(double theRc[3]){ |
| 189 |
> |
|
| 190 |
> |
if( hasCoords ){ |
| 191 |
> |
theRc[0] = rc[offsetX]; |
| 192 |
> |
theRc[1] = rc[offsetY]; |
| 193 |
> |
theRc[2] = rc[offsetZ]; |
| 194 |
> |
} |
| 195 |
> |
else{ |
| 196 |
> |
|
| 197 |
> |
sprintf( painCave.errMsg, |
| 198 |
> |
"Attempt to get rc for atom %d before coords set.\n", |
| 199 |
> |
index ); |
| 200 |
> |
painCave.isFatal = 1; |
| 201 |
> |
simError(); |
| 202 |
> |
} |
| 203 |
> |
|
| 204 |
|
} |
| 205 |
|
|
| 206 |
+ |
void Atom::setRc(double theRc[3]){ |
| 207 |
+ |
if( hasCoords ){ |
| 208 |
+ |
rc[offsetX] = theRc[0] ; |
| 209 |
+ |
rc[offsetY] = theRc[1]; |
| 210 |
+ |
rc[offsetZ] = theRc[2]; |
| 211 |
+ |
} |
| 212 |
+ |
else{ |
| 213 |
+ |
|
| 214 |
+ |
sprintf( painCave.errMsg, |
| 215 |
+ |
"Attempt to set rc for atom %d before coords set.\n", |
| 216 |
+ |
index ); |
| 217 |
+ |
painCave.isFatal = 1; |
| 218 |
+ |
} |
| 219 |
+ |
} |
