39 |
|
double* frc; |
40 |
|
double* pos; |
41 |
|
double* trq; |
42 |
– |
double* tau; |
42 |
|
double* A; |
43 |
|
double* u_l;; |
44 |
|
DirectionalAtom* dAtom; |
79 |
|
trq = Atom::getTrqArray(); |
80 |
|
A = Atom::getAmatArray(); |
81 |
|
u_l = Atom::getUlArray(); |
83 |
– |
tau = entry_plug->tau; |
82 |
|
|
83 |
|
|
84 |
|
isError = 0; |
85 |
|
entry_plug->lrPot = 0.0; |
88 |
– |
tau[0] = 0.0; |
89 |
– |
tau[1] = 0.0; |
90 |
– |
tau[2] = 0.0; |
91 |
– |
|
86 |
|
|
87 |
+ |
for (i=0; i<9; i++) { |
88 |
+ |
entry_plug->tau[i] = 0.0; |
89 |
+ |
} |
90 |
|
|
94 |
– |
|
91 |
|
fortranForceLoop( pos, |
92 |
|
A, |
93 |
|
u_l, |
94 |
|
frc, |
95 |
|
trq, |
96 |
< |
tau, |
96 |
> |
entry_plug->tau, |
97 |
|
&(entry_plug->lrPot), |
98 |
|
&passedCalcPot, |
99 |
|
&passedCalcStress, |
100 |
|
&isError ); |
101 |
|
|
106 |
– |
|
102 |
|
// delete[] u_l; |
103 |
|
|
104 |
|
if( isError ){ |