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root/OpenMD/branches/development/src/nonbonded/Morse.cpp
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Comparing branches/development/src/nonbonded/Morse.cpp (file contents):
Revision 1571 by gezelter, Fri May 27 16:45:44 2011 UTC vs.
Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC

# Line 51 | Line 51 | namespace OpenMD {
51  
52   namespace OpenMD {
53  
54 <  Morse::Morse() : name_("Morse"), initialized_(false), forceField_(NULL),
55 <                   shiftedPot_(false), shiftedFrc_(false) {}
54 >  Morse::Morse() : name_("Morse"), initialized_(false), forceField_(NULL) {}
55    
56    void Morse::initialize() {    
57  
# Line 171 | Line 170 | namespace OpenMD {
170        RealType expfncC = 0.0;
171        RealType expfnc2C = 0.0;
172        
173 <      if (Morse::shiftedPot_ || Morse::shiftedFrc_) {
173 >      if (idat.shiftedPot || idat.shiftedForce) {
174          exptC     = -beta*( *(idat.rcut) - Re);
175          expfncC   = exp(exptC);
176          expfnc2C  = expfncC*expfncC;
# Line 184 | Line 183 | namespace OpenMD {
183          myPot  = De * (expfnc2  - 2.0 * expfnc);
184          myDeriv   = 2.0 * De * beta * (expfnc - expfnc2);
185          
186 <        if (Morse::shiftedPot_) {
186 >        if (idat.shiftedPot) {
187            myPotC = De * (expfnc2C - 2.0 * expfncC);
188            myDerivC = 0.0;
189 <        } else if (Morse::shiftedFrc_) {
189 >        } else if (idat.shiftedForce) {
190            myPotC = De * (expfnc2C - 2.0 * expfncC);
191            myDerivC  = 2.0 * De * beta * (expfnc2C - expfnc2C);
192            myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut) );
# Line 203 | Line 202 | namespace OpenMD {
202          myPot  = De * expfnc2;
203          myDeriv  = -2.0 * De * beta * expfnc2;
204          
205 <        if (Morse::shiftedPot_) {
205 >        if (idat.shiftedPot) {
206            myPotC = De * expfnc2C;
207            myDerivC = 0.0;
208 <        } else if (Morse::shiftedFrc_) {
208 >        } else if (idat.shiftedForce) {
209            myPotC = De * expfnc2C;
210            myDerivC = -2.0 * De * beta * expfnc2C;
211            myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut));
# Line 224 | Line 223 | namespace OpenMD {
223        
224        RealType dudr = *(idat.sw) * *(idat.vdwMult) * (myDeriv - myDerivC);
225        
226 <      idat.pot[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
226 >      (*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp;
227        *(idat.f1) = *(idat.d) * dudr / *(idat.rij);
228      }
229      return;

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