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* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
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* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
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< |
* [4] Vardeman & Gezelter, in progress (2009). |
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> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
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> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
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*/ |
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#include <stdio.h> |
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namespace OpenMD { |
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< |
LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), |
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< |
shiftedFrc_(false), forceField_(NULL) {} |
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> |
LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} |
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LJParam LJ::getLJParam(AtomType* atomType) { |
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} |
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} |
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< |
void LJ::calcForce(InteractionData idat) { |
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> |
void LJ::calcForce(InteractionData &idat) { |
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if (!initialized_) initialize(); |
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– |
|
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RealType ros; |
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RealType rcos; |
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RealType myPot = 0.0; |
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RealType myPotC = 0.0; |
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RealType myDeriv = 0.0; |
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RealType myDerivC = 0.0; |
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< |
std::pair<AtomType*, AtomType*> key = std::make_pair(idat.atype1, |
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< |
idat.atype2); |
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LJInteractionData mixer = MixingMap[key]; |
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< |
|
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< |
RealType sigmai = mixer.sigmai; |
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< |
RealType epsilon = mixer.epsilon; |
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> |
map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
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> |
it = MixingMap.find( idat.atypes ); |
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< |
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< |
ros = idat.rij * sigmai; |
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< |
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< |
getLJfunc(ros, myPot, myDeriv); |
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> |
if (it != MixingMap.end()) { |
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> |
|
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> |
LJInteractionData mixer = (*it).second; |
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> |
|
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> |
RealType sigmai = mixer.sigmai; |
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> |
RealType epsilon = mixer.epsilon; |
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> |
|
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> |
RealType ros; |
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> |
RealType rcos; |
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> |
RealType myPot = 0.0; |
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> |
RealType myPotC = 0.0; |
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> |
RealType myDeriv = 0.0; |
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> |
RealType myDerivC = 0.0; |
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> |
|
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> |
ros = *(idat.rij) * sigmai; |
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> |
|
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> |
getLJfunc(ros, myPot, myDeriv); |
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> |
|
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> |
if (idat.shiftedPot) { |
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> |
rcos = *(idat.rcut) * sigmai; |
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> |
getLJfunc(rcos, myPotC, myDerivC); |
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> |
myDerivC = 0.0; |
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> |
} else if (idat.shiftedForce) { |
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> |
rcos = *(idat.rcut) * sigmai; |
| 274 |
> |
getLJfunc(rcos, myPotC, myDerivC); |
| 275 |
> |
myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; |
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> |
} else { |
| 277 |
> |
myPotC = 0.0; |
| 278 |
> |
myDerivC = 0.0; |
| 279 |
> |
} |
| 280 |
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|
| 281 |
< |
if (shiftedPot_) { |
| 282 |
< |
rcos = idat.rcut * sigmai; |
| 283 |
< |
getLJfunc(rcos, myPotC, myDerivC); |
| 284 |
< |
myDerivC = 0.0; |
| 285 |
< |
} else if (LJ::shiftedFrc_) { |
| 271 |
< |
rcos = idat.rcut * sigmai; |
| 272 |
< |
getLJfunc(rcos, myPotC, myDerivC); |
| 273 |
< |
myPotC = myPotC + myDerivC * (idat.rij - idat.rcut) * sigmai; |
| 274 |
< |
} else { |
| 275 |
< |
myPotC = 0.0; |
| 276 |
< |
myDerivC = 0.0; |
| 277 |
< |
} |
| 281 |
> |
RealType pot_temp = *(idat.vdwMult) * epsilon * (myPot - myPotC); |
| 282 |
> |
*(idat.vpair) += pot_temp; |
| 283 |
> |
|
| 284 |
> |
RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
| 285 |
> |
myDerivC)*sigmai; |
| 286 |
|
|
| 287 |
< |
RealType pot_temp = idat.vdwMult * epsilon * (myPot - myPotC); |
| 288 |
< |
idat.vpair += pot_temp; |
| 289 |
< |
|
| 282 |
< |
RealType dudr = idat.sw * idat.vdwMult * epsilon * (myDeriv - |
| 283 |
< |
myDerivC)*sigmai; |
| 284 |
< |
|
| 285 |
< |
idat.pot += idat.sw * pot_temp; |
| 286 |
< |
idat.f1 = idat.d * dudr / idat.rij; |
| 287 |
< |
|
| 287 |
> |
(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 288 |
> |
*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 289 |
> |
} |
| 290 |
|
return; |
| 289 |
– |
|
| 291 |
|
} |
| 292 |
|
|
| 293 |
|
void LJ::getLJfunc(RealType r, RealType &pot, RealType &deriv) { |
| 305 |
|
return; |
| 306 |
|
} |
| 307 |
|
|
| 308 |
+ |
RealType LJ::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
| 309 |
+ |
if (!initialized_) initialize(); |
| 310 |
+ |
map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
| 311 |
+ |
it = MixingMap.find(atypes); |
| 312 |
+ |
if (it == MixingMap.end()) |
| 313 |
+ |
return 0.0; |
| 314 |
+ |
else { |
| 315 |
+ |
LJInteractionData mixer = (*it).second; |
| 316 |
+ |
return 2.5 * mixer.sigma; |
| 317 |
+ |
} |
| 318 |
+ |
} |
| 319 |
|
|
| 320 |
|
} |
