| 123 |
|
mixer.Re = Re; |
| 124 |
|
mixer.ca1 = ca1; |
| 125 |
|
mixer.cb1 = cb1; |
| 126 |
+ |
mixer.j_is_Metal = atype2->isMetal(); |
| 127 |
|
|
| 128 |
|
int mtid1 = MAWtids[atype1->getIdent()]; |
| 129 |
|
int mtid2 = MAWtids[atype2->getIdent()]; |
| 135 |
|
MixingMap[mtid1][mtid2] = mixer; |
| 136 |
|
if (mtid2 != mtid1) { |
| 137 |
|
MixingMap[mtid2].resize(nM); |
| 138 |
+ |
mixer.j_is_Metal = atype1->isMetal(); |
| 139 |
|
MixingMap[mtid2][mtid1] = mixer; |
| 140 |
|
} |
| 141 |
|
} |
| 155 |
|
RealType R_e = mixer.Re; |
| 156 |
|
RealType beta = mixer.beta; |
| 157 |
|
RealType ca1 = mixer.ca1; |
| 158 |
< |
RealType cb1 = mixer.cb1; |
| 157 |
< |
|
| 158 |
< |
bool j_is_Metal = idat.atypes.second->isMetal(); |
| 158 |
> |
RealType cb1 = mixer.cb1; |
| 159 |
|
|
| 160 |
|
Vector3d r; |
| 161 |
|
RotMat3x3d Atrans; |
| 162 |
< |
if (j_is_Metal) { |
| 162 |
> |
if (mixer.j_is_Metal) { |
| 163 |
|
// rotate the inter-particle separation into the two different |
| 164 |
|
// body-fixed coordinate systems: |
| 165 |
|
r = *(idat.A1) * *(idat.d); |
| 257 |
|
|
| 258 |
|
// go back to lab frame using transpose of rotation matrix: |
| 259 |
|
|
| 260 |
< |
if (j_is_Metal) { |
| 260 |
> |
if (mixer.j_is_Metal) { |
| 261 |
|
*(idat.t1) += Atrans * trq; |
| 262 |
|
} else { |
| 263 |
|
*(idat.t2) += Atrans * trq; |
| 269 |
|
|
| 270 |
|
// rotate the terms back into the lab frame: |
| 271 |
|
Vector3d flab; |
| 272 |
< |
if (j_is_Metal) { |
| 272 |
> |
if (mixer.j_is_Metal) { |
| 273 |
|
flab = Atrans * ftmp; |
| 274 |
|
} else { |
| 275 |
|
flab = - Atrans * ftmp; |
