| 86 |
|
painCave.severity = OPENMD_INFO; |
| 87 |
|
painCave.isFatal = 0; |
| 88 |
|
simError(); |
| 89 |
< |
} |
| 89 |
> |
} |
| 90 |
|
|
| 91 |
– |
RealType w0i, v0i, v0pi, rli, rui, rlpi, rupi; |
| 92 |
– |
|
| 91 |
|
StickyAdapter sticky1 = StickyAdapter(atomType); |
| 92 |
|
|
| 93 |
|
// Now, iterate over all known types and add to the mixing map: |
| 112 |
|
mixer.rup = 0.5 * ( sticky1.getRup() + sticky2.getRup() ); |
| 113 |
|
mixer.rbig = max(mixer.ru, mixer.rup); |
| 114 |
|
mixer.w0 = sqrt( sticky1.getW0() * sticky2.getW0() ); |
| 115 |
< |
mixer.v0 = sqrt( sticky1.getW0() * sticky2.getV0() ); |
| 115 |
> |
mixer.v0 = sqrt( sticky1.getV0() * sticky2.getV0() ); |
| 116 |
|
mixer.v0p = sqrt( sticky1.getV0p() * sticky2.getV0p() ); |
| 117 |
|
mixer.isPower = sticky1.isStickyPower() && sticky2.isStickyPower(); |
| 118 |
|
|
| 233 |
|
} |
| 234 |
|
} |
| 235 |
|
|
| 236 |
+ |
|
| 237 |
|
RealType wi = 2.0*(xi2-yi2)*zi / r3; |
| 238 |
|
RealType wj = 2.0*(xj2-yj2)*zj / r3; |
| 239 |
|
RealType w = wi+wj; |
| 285 |
|
0.0); |
| 286 |
|
|
| 287 |
|
if (isPower) { |
| 288 |
+ |
cerr << "This is probably an error!\n"; |
| 289 |
|
RealType frac1 = 0.25; |
| 290 |
|
RealType frac2 = 0.75; |
| 291 |
|
RealType wi2 = wi*wi; |
| 305 |
|
dspdr = 0.0; |
| 306 |
|
} |
| 307 |
|
|
| 308 |
+ |
|
| 309 |
+ |
|
| 310 |
|
*(idat.vpair) += RealType(0.5)*(v0*s*w + v0p*sp*wp); |
| 311 |
|
(*(idat.pot))[HYDROGENBONDING_FAMILY] += RealType(0.5)*(v0*s*w + v0p*sp*wp)* *(idat.sw) ; |
| 312 |
|
|
| 332 |
|
Vector3d fjj = A2trans * radcomj; |
| 333 |
|
|
| 334 |
|
// now assemble these with the radial-only terms: |
| 335 |
< |
|
| 335 |
> |
|
| 336 |
|
*(idat.f1) += RealType(0.5) * ((v0*dsdr*w + v0p*dspdr*wp) * *(idat.d) / |
| 337 |
|
*(idat.rij) + fii - fjj); |
| 338 |
|
|
