| 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]; |
| 74 |
|
int lineNum; |
| 75 |
|
int nTokens; |
| 76 |
|
int FF; |
| 77 |
+ |
int bandwidth; |
| 78 |
|
short int gotMatch; |
| 79 |
|
|
| 80 |
|
//parse the command line options |
| 89 |
|
exit(1); |
| 90 |
|
} |
| 91 |
|
|
| 92 |
+ |
//the bandwidth has a default value (default=16), so it is always given |
| 93 |
+ |
bandwidth = args_info.bandwidth_arg; |
| 94 |
+ |
|
| 95 |
|
if (args_info.charmm_given) { |
| 96 |
|
FF=CHARMM; |
| 97 |
|
strcpy(vdwFileName, "charmm27.vdw"); |
| 241 |
|
for( j = theAtoms.begin(); j != theAtoms.end(); ++j){ |
| 242 |
|
rb->addAtom(*j); |
| 243 |
|
} |
| 244 |
+ |
|
| 245 |
+ |
rb->calcRefCoords(); |
| 246 |
|
|
| 247 |
< |
//GridBuilder gb = new GridBuilder(rb); |
| 248 |
< |
//gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid); |
| 249 |
< |
|
| 247 |
> |
gb = new GridBuilder(rb, bandwidth); |
| 248 |
> |
|
| 249 |
> |
cout << "Doing GridBuilder calculations...\n"; |
| 250 |
> |
gb->launchProbe(FF, sigmaGrid, sGrid, epsGrid); |
| 251 |
> |
|
| 252 |
> |
//write out the grid files |
| 253 |
> |
gb->printGridFiles(); |
| 254 |
|
} |
| 255 |
|
|
| 256 |
|
int count_tokens(char *line, char *delimiters) { |
