| 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 |
|
|
| 146 |
|
if (!initialized_) initialize(); |
| 147 |
|
|
| 148 |
|
map<pair<AtomType*, AtomType*>, MorseInteractionData>::iterator it; |
| 149 |
< |
it = MixingMap.find(idat.atypes); |
| 149 |
> |
it = MixingMap.find( idat.atypes ); |
| 150 |
|
if (it != MixingMap.end()) { |
| 151 |
|
MorseInteractionData mixer = (*it).second; |
| 152 |
|
|
| 162 |
|
|
| 163 |
|
// V(r) = D_e exp(-a(r-re)(exp(-a(r-re))-2) |
| 164 |
|
|
| 165 |
< |
RealType expt = -beta*(idat.rij - Re); |
| 165 |
> |
RealType expt = -beta*( *(idat.rij) - Re); |
| 166 |
|
RealType expfnc = exp(expt); |
| 167 |
|
RealType expfnc2 = expfnc*expfnc; |
| 168 |
|
|
| 170 |
|
RealType expfncC = 0.0; |
| 171 |
|
RealType expfnc2C = 0.0; |
| 172 |
|
|
| 173 |
< |
if (Morse::shiftedPot_ || Morse::shiftedFrc_) { |
| 174 |
< |
exptC = -beta*(idat.rcut - Re); |
| 173 |
> |
if (idat.shiftedPot || idat.shiftedForce) { |
| 174 |
> |
exptC = -beta*( *(idat.rcut) - Re); |
| 175 |
|
expfncC = exp(exptC); |
| 176 |
|
expfnc2C = expfncC*expfncC; |
| 177 |
|
} |
| 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); |
| 192 |
> |
myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut) ); |
| 193 |
|
} else { |
| 194 |
|
myPotC = 0.0; |
| 195 |
|
myDerivC = 0.0; |
| 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); |
| 211 |
> |
myPotC += myDerivC * ( *(idat.rij) - *(idat.rcut)); |
| 212 |
|
} else { |
| 213 |
|
myPotC = 0.0; |
| 214 |
|
myDerivC = 0.0; |
| 218 |
|
} |
| 219 |
|
} |
| 220 |
|
|
| 221 |
< |
RealType pot_temp = idat.vdwMult * (myPot - myPotC); |
| 222 |
< |
idat.vpair[0] += pot_temp; |
| 221 |
> |
RealType pot_temp = *(idat.vdwMult) * (myPot - myPotC); |
| 222 |
> |
*(idat.vpair) += pot_temp; |
| 223 |
|
|
| 224 |
< |
RealType dudr = idat.sw * idat.vdwMult * (myDeriv - myDerivC); |
| 224 |
> |
RealType dudr = *(idat.sw) * *(idat.vdwMult) * (myDeriv - myDerivC); |
| 225 |
|
|
| 226 |
< |
idat.pot[0] += idat.sw * pot_temp; |
| 227 |
< |
idat.f1 = idat.d * dudr / idat.rij; |
| 226 |
> |
(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 227 |
> |
*(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
| 228 |
|
} |
| 229 |
|
return; |
| 230 |
|
|
