| 5 |
|
#include "forcerCmd.h" |
| 6 |
|
#include "PDBReader.hpp" |
| 7 |
|
#include "RigidBody.hpp" |
| 8 |
+ |
#include "GridBuilder.hpp" |
| 9 |
|
|
| 10 |
|
#define MK_STR(s) # s |
| 11 |
|
#define STR_DEFINE(t, s) t = MK_STR(s) |
| 53 |
|
vector<VDWAtom*> theAtoms; |
| 54 |
|
vector<VDWAtom*>::iterator j; |
| 55 |
|
VDWAtom* atom; |
| 56 |
< |
|
| 56 |
> |
GridBuilder* gb; |
| 57 |
> |
vector<double> sigmaGrid; |
| 58 |
> |
vector<double> epsGrid; |
| 59 |
> |
vector<double> sGrid; |
| 60 |
> |
|
| 61 |
|
double mass, rpar, eps; |
| 62 |
|
string fileName; |
| 63 |
|
char vdwFileName[2002]; |
| 242 |
|
rb->addAtom(*j); |
| 243 |
|
} |
| 244 |
|
|
| 245 |
< |
//GridBuilder gb = new GridBuilder(rb); |
| 245 |
> |
rb->calcRefCoords(); |
| 246 |
> |
|
| 247 |
> |
gb = new GridBuilder(rb, bandwidth); |
| 248 |
|
|
| 249 |
< |
//gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid); |
| 249 |
> |
gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid); |
| 250 |
|
|
| 251 |
|
|
| 252 |
|
} |
