| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
|
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 49 |
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|
| 50 |
|
namespace OpenMD { |
| 51 |
|
|
| 52 |
< |
LJ::LJ() : name_("LJ"), initialized_(false), shiftedPot_(false), |
| 52 |
< |
shiftedFrc_(false), forceField_(NULL) {} |
| 52 |
> |
LJ::LJ() : name_("LJ"), initialized_(false), forceField_(NULL) {} |
| 53 |
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|
| 54 |
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LJParam LJ::getLJParam(AtomType* atomType) { |
| 55 |
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|
| 241 |
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} |
| 242 |
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|
| 243 |
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void LJ::calcForce(InteractionData &idat) { |
| 244 |
– |
|
| 245 |
– |
if (!initialized_) initialize(); |
| 244 |
|
|
| 245 |
+ |
if (!initialized_) initialize(); |
| 246 |
+ |
|
| 247 |
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map<pair<AtomType*, AtomType*>, LJInteractionData>::iterator it; |
| 248 |
< |
it = MixingMap.find( *(idat.atypes) ); |
| 248 |
> |
it = MixingMap.find( idat.atypes ); |
| 249 |
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|
| 250 |
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if (it != MixingMap.end()) { |
| 251 |
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|
| 261 |
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RealType myDeriv = 0.0; |
| 262 |
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RealType myDerivC = 0.0; |
| 263 |
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|
| 264 |
< |
ros = *(idat.rij) * sigmai; |
| 264 |
> |
ros = *(idat.rij) * sigmai; |
| 265 |
|
|
| 266 |
|
getLJfunc(ros, myPot, myDeriv); |
| 267 |
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|
| 268 |
< |
if (shiftedPot_) { |
| 268 |
> |
if (idat.shiftedPot) { |
| 269 |
|
rcos = *(idat.rcut) * sigmai; |
| 270 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 271 |
|
myDerivC = 0.0; |
| 272 |
< |
} else if (LJ::shiftedFrc_) { |
| 272 |
> |
} else if (idat.shiftedForce) { |
| 273 |
|
rcos = *(idat.rcut) * sigmai; |
| 274 |
|
getLJfunc(rcos, myPotC, myDerivC); |
| 275 |
|
myPotC = myPotC + myDerivC * (*(idat.rij) - *(idat.rcut)) * sigmai; |
| 282 |
|
*(idat.vpair) += pot_temp; |
| 283 |
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|
| 284 |
|
RealType dudr = *(idat.sw) * *(idat.vdwMult) * epsilon * (myDeriv - |
| 285 |
< |
myDerivC)*sigmai; |
| 286 |
< |
|
| 287 |
< |
(idat.pot)[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 288 |
< |
*(idat.f1) = *(idat.d) * dudr / *(idat.rij); |
| 285 |
> |
myDerivC)*sigmai; |
| 286 |
> |
|
| 287 |
> |
(*(idat.pot))[VANDERWAALS_FAMILY] += *(idat.sw) * pot_temp; |
| 288 |
> |
*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 289 |
|
} |
| 290 |
|
return; |
| 291 |
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} |
