| 142 |
|
} |
| 143 |
|
} |
| 144 |
|
|
| 145 |
< |
void Morse::calcForce(InteractionData idat) { |
| 145 |
> |
void Morse::calcForce(InteractionData &idat) { |
| 146 |
|
|
| 147 |
|
if (!initialized_) initialize(); |
| 148 |
|
|
| 149 |
– |
pair<AtomType*, AtomType*> key = make_pair(idat.atype1, idat.atype2); |
| 149 |
|
map<pair<AtomType*, AtomType*>, MorseInteractionData>::iterator it; |
| 150 |
< |
it = MixingMap.find(key); |
| 150 |
> |
it = MixingMap.find(idat.atypes); |
| 151 |
|
if (it != MixingMap.end()) { |
| 152 |
|
MorseInteractionData mixer = (*it).second; |
| 153 |
|
|
| 220 |
|
} |
| 221 |
|
|
| 222 |
|
RealType pot_temp = idat.vdwMult * (myPot - myPotC); |
| 223 |
< |
idat.vpair += pot_temp; |
| 223 |
> |
idat.vpair[0] += pot_temp; |
| 224 |
|
|
| 225 |
|
RealType dudr = idat.sw * idat.vdwMult * (myDeriv - myDerivC); |
| 226 |
|
|
| 227 |
< |
idat.pot += idat.sw * pot_temp; |
| 227 |
> |
idat.pot[0] += idat.sw * pot_temp; |
| 228 |
|
idat.f1 = idat.d * dudr / idat.rij; |
| 229 |
|
} |
| 230 |
|
return; |
| 231 |
|
|
| 232 |
|
} |
| 233 |
|
|
| 234 |
< |
RealType Morse::getSuggestedCutoffRadius(AtomType* at1, AtomType* at2) { |
| 234 |
> |
RealType Morse::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
| 235 |
|
if (!initialized_) initialize(); |
| 237 |
– |
pair<AtomType*, AtomType*> key = make_pair(at1, at2); |
| 236 |
|
map<pair<AtomType*, AtomType*>, MorseInteractionData>::iterator it; |
| 237 |
< |
it = MixingMap.find(key); |
| 237 |
> |
it = MixingMap.find(atypes); |
| 238 |
|
if (it == MixingMap.end()) |
| 239 |
|
return 0.0; |
| 240 |
|
else { |
