| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
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* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
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* [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 |
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*/ |
| 42 |
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|
| 43 |
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#include <stdio.h> |
| 192 |
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if (!initialized_) initialize(); |
| 193 |
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|
| 194 |
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map<pair<AtomType*, AtomType*>, StickyInteractionData>::iterator it; |
| 195 |
< |
it = MixingMap.find(*(idat.atypes)); |
| 195 |
> |
it = MixingMap.find(idat.atypes); |
| 196 |
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if (it != MixingMap.end()) { |
| 197 |
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| 198 |
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StickyInteractionData mixer = (*it).second; |
| 331 |
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// sticky power has no w' function: |
| 332 |
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w = frac1 * wi * wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p; |
| 333 |
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wp = 0.0; |
| 334 |
< |
dwi = frac1*3.0*wi2*dwi + frac2*dwi; |
| 335 |
< |
dwj = frac1*3.0*wj2*dwi + frac2*dwi; |
| 334 |
> |
dwi = frac1*RealType(3.0)*wi2*dwi + frac2*dwi; |
| 335 |
> |
dwj = frac1*RealType(3.0)*wj2*dwi + frac2*dwi; |
| 336 |
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dwip = V3Zero; |
| 337 |
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dwjp = V3Zero; |
| 338 |
< |
dwidu = frac1*3.0*wi2*dwidu + frac2*dwidu; |
| 339 |
< |
dwidu = frac1*3.0*wj2*dwjdu + frac2*dwjdu; |
| 338 |
> |
dwidu = frac1*RealType(3.0)*wi2*dwidu + frac2*dwidu; |
| 339 |
> |
dwidu = frac1*RealType(3.0)*wj2*dwjdu + frac2*dwjdu; |
| 340 |
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dwipdu = V3Zero; |
| 341 |
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dwjpdu = V3Zero; |
| 342 |
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sp = 0.0; |
| 343 |
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dspdr = 0.0; |
| 344 |
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} |
| 345 |
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|
| 346 |
< |
*(idat.vpair) += 0.5*(v0*s*w + v0p*sp*wp); |
| 347 |
< |
idat.pot[HYDROGENBONDING_FAMILY] += 0.5*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 346 |
> |
*(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp); |
| 347 |
> |
(*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 348 |
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|
| 349 |
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// do the torques first since they are easy: |
| 350 |
|
// remember that these are still in the body-fixed axes |
| 351 |
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|
| 352 |
< |
Vector3d ti = 0.5* *(idat.sw) *(v0*s*dwidu + v0p*sp*dwipdu); |
| 353 |
< |
Vector3d tj = 0.5* *(idat.sw) *(v0*s*dwjdu + v0p*sp*dwjpdu); |
| 352 |
> |
Vector3d ti = RealType(0.5)* *(idat.sw) *(v0*s*dwidu + v0p*sp*dwipdu); |
| 353 |
> |
Vector3d tj = RealType(0.5)* *(idat.sw) *(v0*s*dwjdu + v0p*sp*dwjpdu); |
| 354 |
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|
| 355 |
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// go back to lab frame using transpose of rotation matrix: |
| 356 |
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|
| 369 |
|
|
| 370 |
|
// now assemble these with the radial-only terms: |
| 371 |
|
|
| 372 |
< |
*(idat.f1) += 0.5 * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / |
| 373 |
< |
*(idat.rij) + fii - fjj); |
| 372 |
> |
*(idat.f1) += RealType(0.5) * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / |
| 373 |
> |
*(idat.rij) + fii - fjj); |
| 374 |
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|
| 375 |
|
} |
| 376 |
|
} |
