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root/group/trunk/OOPSE/libmdtools/Atom.cpp
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Comparing trunk/OOPSE/libmdtools/Atom.cpp (file contents):
Revision 1118 by tim, Mon Apr 19 03:52:27 2004 UTC vs.
Revision 1136 by tim, Tue Apr 27 16:26:44 2004 UTC

# Line 12 | Line 12 | Atom::Atom(int theIndex, SimState* theConfig) {
12    hasCoords = false;
13  
14    has_dipole = 0;
15 +  has_charge = 0;
16    
17    index = theIndex;
18    offset = 0;
# Line 47 | Line 48 | void Atom::setCoords(void){
48                       &trq,
49                       &Amat,
50                       &mu,  
51 <                     &ul );
51 >                     &ul,
52 >                     &rc,
53 >                     &massRatio);
54    }
55    else{
56      sprintf( painCave.errMsg,
# Line 182 | Line 185 | void Atom::zeroForces( void ){
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 + }

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