| 30 |
|
} |
| 31 |
|
|
| 32 |
|
|
| 33 |
< |
Verlet::Verlet( SimInfo &info, ForceField* the_ff ){ |
| 33 |
> |
Verlet::Verlet( SimInfo &info, ForceFields* the_ff ){ |
| 34 |
|
|
| 35 |
|
// get what information we need from the SimInfo object |
| 36 |
|
|
| 41 |
|
c_natoms = info.n_atoms; |
| 42 |
|
c_atoms = info.atoms; |
| 43 |
|
c_sr_interactions = info.sr_interactions; |
| 44 |
– |
longRange = info.longRange; |
| 44 |
|
c_n_SRI = info.n_SRI; |
| 45 |
|
c_is_constrained = 0; |
| 46 |
|
c_box_x = info.box_x; |
| 127 |
|
void Verlet::integrate( void ){ |
| 128 |
|
|
| 129 |
|
int i, j; /* loop counters */ |
| 130 |
< |
|
| 130 |
> |
int calcPot; |
| 131 |
> |
|
| 132 |
|
double kE; |
| 133 |
|
|
| 134 |
|
double *Rx = new double[c_natoms]; |
| 164 |
|
// the first time integrate is called, the forces need to be initialized |
| 165 |
|
|
| 166 |
|
|
| 167 |
< |
myFF->doForces(); |
| 167 |
> |
myFF->doForces(1); |
| 168 |
|
|
| 169 |
|
if( entry_plug->setTemp ){ |
| 170 |
|
tStats->velocitize(); |
| 171 |
|
} |
| 172 |
|
|
| 173 |
|
dump_out->writeDump( 0.0 ); |
| 174 |
+ |
|
| 175 |
|
e_out->writeStat( 0.0 ); |
| 176 |
|
|
| 177 |
+ |
calcPot = 0; |
| 178 |
+ |
|
| 179 |
|
if( c_is_constrained ){ |
| 180 |
|
for(i = 0; i < n_loops; i++){ |
| 181 |
|
|
| 216 |
|
|
| 217 |
|
// calculate the forces |
| 218 |
|
|
| 219 |
< |
myFF->doForces(); |
| 219 |
> |
myFF->doForces(calcPot); |
| 220 |
|
|
| 221 |
|
// finish the constrain move ( same as above. ) |
| 222 |
|
|
| 258 |
|
if( !(time % vel_n) ) tStats->velocitize(); |
| 259 |
|
} |
| 260 |
|
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
| 261 |
< |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
| 261 |
> |
if( !((time+1) % status_n) ) calcPot = 1; |
| 262 |
> |
if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; } |
| 263 |
|
} |
| 264 |
|
} |
| 265 |
|
else{ |
| 269 |
|
|
| 270 |
|
// calculate the forces |
| 271 |
|
|
| 272 |
< |
myFF->doForces(); |
| 272 |
> |
myFF->doForces(calcPot); |
| 273 |
|
|
| 274 |
|
// complete the verlet move |
| 275 |
|
|
| 280 |
|
if( entry_plug->setTemp ){ |
| 281 |
|
if( !(time % vel_n) ) tStats->velocitize(); |
| 282 |
|
} |
| 283 |
< |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
| 284 |
< |
if( !(time % status_n) ) e_out->writeStat( time * dt ); |
| 283 |
> |
if( !(time % sample_n) ) dump_out->writeDump( time * dt ); |
| 284 |
> |
if( !((time+1) % status_n) ) calcPot = 1; |
| 285 |
> |
if( !(time % status_n) ){ e_out->writeStat( time * dt ); calcPot = 0; } |
| 286 |
|
} |
| 287 |
|
} |
| 288 |
|
|
