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root/group/trunk/OOPSE/libmdtools/Atom.cpp
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Comparing trunk/OOPSE/libmdtools/Atom.cpp (file contents):
Revision 1136 by tim, Tue Apr 27 16:26:44 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 2004 UTC

# Line 49 | Line 49 | void Atom::setCoords(void){
49                       &Amat,
50                       &mu,  
51                       &ul,
52 <                     &rc,
53 <                     &massRatio);
52 >                     &quat);
53    }
54    else{
55      sprintf( painCave.errMsg,
# Line 150 | Line 149 | void Atom::getFrc( double theF[3] ){
149    }
150   }
151  
152 < void Atom::addFrc( double theF[3] ){
152 > void Atom::setFrc( double theF[3] ){
153    
154    if( hasCoords ){
155 <    frc[offsetX] += theF[0];
156 <    frc[offsetY] += theF[1];
157 <    frc[offsetZ] += theF[2];
155 >    frc[offsetX] = theF[0];
156 >    frc[offsetY] = theF[1];
157 >    frc[offsetZ] = theF[2];
158    }
159    else{
160      
161      sprintf( painCave.errMsg,
162 <             "Attempt to add frc for atom %d before coords set.\n",
162 >             "Attempt to set frc for atom %d before coords set.\n",
163               index );
164      painCave.isFatal = 1;
165      simError();
166    }
167   }
168  
169 <
171 < void Atom::zeroForces( void ){
169 > void Atom::addFrc( double theF[3] ){
170    
171    if( hasCoords ){
172 <    frc[offsetX] = 0.0;
173 <    frc[offsetY] = 0.0;
174 <    frc[offsetZ] = 0.0;
172 >    frc[offsetX] += theF[0];
173 >    frc[offsetY] += theF[1];
174 >    frc[offsetZ] += theF[2];
175    }
176    else{
177      
178      sprintf( painCave.errMsg,
179 <             "Attempt to zero frc for atom %d before coords set.\n",
179 >             "Attempt to add frc for atom %d before coords set.\n",
180               index );
181      painCave.isFatal = 1;
182      simError();
183    }
184   }
185  
188 – void Atom::getRc(double theRc[3]){
186  
187 + void Atom::zeroForces( void ){
188 +  
189    if( hasCoords ){
190 <    theRc[0] = rc[offsetX];
191 <    theRc[1] = rc[offsetY];
192 <    theRc[2] = rc[offsetZ];
190 >    frc[offsetX] = 0.0;
191 >    frc[offsetY] = 0.0;
192 >    frc[offsetZ] = 0.0;
193    }
194    else{
195      
196      sprintf( painCave.errMsg,
197 <             "Attempt to get rc for atom %d before coords set.\n",
197 >             "Attempt to zero frc for atom %d before coords set.\n",
198               index );
199      painCave.isFatal = 1;
200      simError();
201    }
203 –  
202   }
203  
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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