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root/group/trunk/makeLipid/makeLipid.cpp
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Comparing:
branches/mmeineke/makeLipid/makeLipid.cpp (file contents), Revision 16 by mmeineke, Tue Jul 9 18:45:04 2002 UTC vs.
trunk/makeLipid/makeLipid.cpp (file contents), Revision 32 by mmeineke, Wed Jul 17 20:33:56 2002 UTC

# Line 34 | Line 34 | int main(int argc,char* argv[]){
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    int n_lipids = n_lipidsX * n_lipidsY;
39    
40    std::cerr << "n_lipids = " << n_lipids << "\n";
# Line 73 | Line 73 | int main(int argc,char* argv[]){
73    DirectionalAtom* dAtomNew;
74    
75    double rotMat[3][3];
76 +  double unitRotMat[3][3];
77    
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++ ){
# Line 97 | Line 98 | int main(int argc,char* argv[]){
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;
# Line 261 | Line 263 | int main(int argc,char* argv[]){
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;
# Line 306 | Line 309 | int main(int argc,char* argv[]){
309        dAtom->setSUy( 0.0 );
310        dAtom->setSUz( 1.0 );
311        
312 <      dAtom->setA( rotMat );
312 >      dAtom->setA( unitRotMat );
313        
314        index++;
315      }

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