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root/group/trunk/OOPSE/libmdtools/Atom.cpp
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Comparing trunk/OOPSE/libmdtools/Atom.cpp (file contents):
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC vs.
Revision 1452 by tim, Mon Aug 23 15:11:36 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 >                     &quat);
53    }
54    else{
55      sprintf( painCave.errMsg,
# Line 147 | Line 149 | void Atom::getFrc( double theF[3] ){
149    }
150   }
151  
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];
158 +  }
159 +  else{
160 +    
161 +    sprintf( painCave.errMsg,
162 +             "Attempt to set frc for atom %d before coords set.\n",
163 +             index );
164 +    painCave.isFatal = 1;
165 +    simError();
166 +  }
167 + }
168 +
169   void Atom::addFrc( double theF[3] ){
170    
171    if( hasCoords ){
# Line 181 | Line 200 | void Atom::zeroForces( void ){
200      simError();
201    }
202   }
203 +

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