34 |
|
const double water_cell = 4.929; // fcc unit cell length |
35 |
|
|
36 |
|
int n_lipidsX = 5; |
37 |
< |
int n_lipidsY = 5; |
37 |
> |
int n_lipidsY = 10; |
38 |
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int n_lipids = n_lipidsX * n_lipidsY; |
39 |
|
|
40 |
|
std::cerr << "n_lipids = " << n_lipids << "\n"; |
73 |
|
DirectionalAtom* dAtomNew; |
74 |
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|
75 |
|
double rotMat[3][3]; |
76 |
+ |
double unitRotMat[3][3]; |
77 |
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|
78 |
< |
rotMat[0][0] = 1.0; |
79 |
< |
rotMat[0][1] = 0.0; |
80 |
< |
rotMat[0][2] = 0.0; |
78 |
> |
unitRotMat[0][0] = 1.0; |
79 |
> |
unitRotMat[0][1] = 0.0; |
80 |
> |
unitRotMat[0][2] = 0.0; |
81 |
|
|
82 |
< |
rotMat[1][0] = 0.0; |
83 |
< |
rotMat[1][1] = 1.0; |
84 |
< |
rotMat[1][2] = 0.0; |
82 |
> |
unitRotMat[1][0] = 0.0; |
83 |
> |
unitRotMat[1][1] = 1.0; |
84 |
> |
unitRotMat[1][2] = 0.0; |
85 |
|
|
86 |
< |
rotMat[2][0] = 0.0; |
87 |
< |
rotMat[2][1] = 0.0; |
88 |
< |
rotMat[2][2] = 1.0; |
86 |
> |
unitRotMat[2][0] = 0.0; |
87 |
> |
unitRotMat[2][1] = 0.0; |
88 |
> |
unitRotMat[2][2] = 1.0; |
89 |
|
|
90 |
|
int index =0; |
91 |
|
for(i=0; i<n_lipids; i++ ){ |
98 |
|
dAtomNew->setSUx( dAtom->getSUx() ); |
99 |
|
dAtomNew->setSUx( dAtom->getSUx() ); |
100 |
|
dAtomNew->setSUx( dAtom->getSUx() ); |
101 |
< |
|
101 |
> |
|
102 |
> |
dAtom->getA( rotMat ); |
103 |
|
dAtomNew->setA( rotMat ); |
104 |
|
|
105 |
|
group_atoms[index] = dAtomNew; |
263 |
|
dAtomNew->setSUx( dAtom->getSUx() ); |
264 |
|
dAtomNew->setSUx( dAtom->getSUx() ); |
265 |
|
|
266 |
+ |
dAtom->getA(rotMat); |
267 |
|
dAtomNew->setA( rotMat ); |
268 |
|
|
269 |
|
new_atoms[index] = dAtomNew; |
309 |
|
dAtom->setSUy( 0.0 ); |
310 |
|
dAtom->setSUz( 1.0 ); |
311 |
|
|
312 |
< |
dAtom->setA( rotMat ); |
312 |
> |
dAtom->setA( unitRotMat ); |
313 |
|
|
314 |
|
index++; |
315 |
|
} |