30 |
|
|
31 |
|
c_potential_E = 0.0; |
32 |
|
|
33 |
– |
#ifdef IS_MPI |
34 |
– |
sprintf( checkPointMsg, |
35 |
– |
"Succesfull creation of Ghost bend\n" ); |
36 |
– |
MPIcheckPoint(); |
37 |
– |
#endif // is_mpi |
38 |
– |
|
33 |
|
} |
34 |
|
|
35 |
|
|
48 |
|
double daxi, dayi, dazi, daxk, dayk, dazk, daxj, dayj, dazj; |
49 |
|
double u[3]; |
50 |
|
|
51 |
< |
dx = c_p_a->getX() - atomB->getX(); |
52 |
< |
dy = c_p_a->getY() - atomB->getY(); |
53 |
< |
dz = c_p_a->getZ() - atomB->getZ(); |
54 |
< |
|
51 |
> |
double aR[3], bR[3]; |
52 |
> |
double aF[3], bF[3], bTrq[3]; |
53 |
> |
|
54 |
> |
c_p_a->getPos( aR ); |
55 |
> |
c_p_b->getPos( bR ); |
56 |
> |
|
57 |
> |
|
58 |
> |
dx = aR[0] - bR[0]; |
59 |
> |
dy = aR[1] - bR[1]; |
60 |
> |
dz = aR[2] - bR[2]; |
61 |
> |
|
62 |
|
atomB->getU(u); |
63 |
|
|
64 |
|
gx = u[0]; |
133 |
|
dayj = -dayi - dayk; |
134 |
|
dazj = -dazi - dazk; |
135 |
|
|
136 |
< |
c_p_a->addFx(daxi); |
137 |
< |
c_p_a->addFy(dayi); |
138 |
< |
c_p_a->addFz(dazi); |
136 |
> |
aF[0] = daxi; |
137 |
> |
aF[1] = dayi; |
138 |
> |
aF[2] = dazi; |
139 |
|
|
140 |
< |
atomB->addFx(daxj + daxk); |
141 |
< |
atomB->addFy(dayj + dayk); |
142 |
< |
atomB->addFz(dazj + dazk); |
140 |
> |
bF[0] = daxj + daxk; |
141 |
> |
bF[1] = dayj + dayk; |
142 |
> |
bF[2] = dazj + dazk; |
143 |
|
|
144 |
< |
atomB->addTx(gy*dazk - gz*dayk); |
145 |
< |
atomB->addTy(gz*daxk - gx*dazk); |
146 |
< |
atomB->addTz(gx*dayk - gy*daxk); |
147 |
< |
|
144 |
> |
bTrq[0] = gy*dazk - gz*dayk; |
145 |
> |
bTrq[1] = gz*daxk - gx*dazk; |
146 |
> |
bTrq[2] = gx*dayk - gy*daxk; |
147 |
> |
|
148 |
> |
|
149 |
> |
c_p_a->addFrc( aF ); |
150 |
> |
atomB->addFrc( bF ); |
151 |
> |
atomB->addTrq( bTrq ); |
152 |
> |
|
153 |
|
return; |
154 |
|
} |
155 |
|
|