version 1.1067 | version 1.1068 |
---|
| |
const CompAtom * const pd = p.begin(); | const CompAtom * const pd = p.begin(); |
#endif | #endif |
for ( int i=0; i<n; ++i ) { | for ( int i=0; i<n; ++i ) { |
| // need to subtract center in double precision, then assign to float |
pf[i].position.x = pd[i].position.x - center.x; | pf[i].position.x = pd[i].position.x - center.x; |
pf[i].position.y = pd[i].position.y - center.y; | pf[i].position.y = pd[i].position.y - center.y; |
pf[i].position.z = pd[i].position.z - center.z; | pf[i].position.z = pd[i].position.z - center.z; |
| pf[i].vdwType = pd[i].vdwType; |
} | } |
} | } |
#endif | #endif |