| 6 |
|
#include "LRI.hpp" |
| 7 |
|
#include "Integrator.hpp" |
| 8 |
|
|
| 9 |
+ |
#define BASE_SEED 123456789 |
| 10 |
|
|
| 11 |
+ |
Thermo::Thermo( SimInfo* the_entry_plug ) { |
| 12 |
+ |
entry_plug = the_entry_plug; |
| 13 |
+ |
baseSeed = BASE_SEED; |
| 14 |
+ |
gaussStream = new gaussianSPRNG( baseSeed ); |
| 15 |
+ |
} |
| 16 |
+ |
|
| 17 |
+ |
Thermo::~Thermo(){ |
| 18 |
+ |
delete gaussStream; |
| 19 |
+ |
} |
| 20 |
+ |
|
| 21 |
|
double Thermo::getKinetic(){ |
| 22 |
|
|
| 23 |
|
const double e_convert = 4.184E-4; // convert kcal/mol -> (amu A^2)/fs^2 |
| 170 |
|
|
| 171 |
|
// picks random velocities from a gaussian distribution |
| 172 |
|
// centered on vbar |
| 173 |
< |
|
| 173 |
> |
#ifndef USE_SPRNG |
| 174 |
> |
/* If we are using mpi, we need to use the SPRNG random |
| 175 |
> |
generator. The non drand48 generator will just repeat |
| 176 |
> |
the same numbers for every node creating a non-gaussian |
| 177 |
> |
distribution for the simulation. drand48 is fine for the |
| 178 |
> |
single processor version of the code, but SPRNG should |
| 179 |
> |
still be preferred for consistency. |
| 180 |
> |
*/ |
| 181 |
> |
#ifdef IS_MPI |
| 182 |
> |
#error "SPRNG random number generator must be used for MPI" |
| 183 |
> |
#else |
| 184 |
> |
#warning "Using drand48 for random number generation" |
| 185 |
> |
#endif |
| 186 |
|
x = drand48(); |
| 187 |
|
y = drand48(); |
| 188 |
|
vx = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y); |
| 194 |
|
x = drand48(); |
| 195 |
|
y = drand48(); |
| 196 |
|
vz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y); |
| 197 |
< |
|
| 197 |
> |
#endif |
| 198 |
> |
|
| 199 |
> |
#ifdef USE_SPRNG |
| 200 |
> |
vx = vbar * gaussStream->getGaussian(); |
| 201 |
> |
vy = vbar * gaussStream->getGaussian(); |
| 202 |
> |
vz = vbar * gaussStream->getGaussian(); |
| 203 |
> |
#endif |
| 204 |
> |
|
| 205 |
|
atoms[vr]->set_vx( vx ); |
| 206 |
|
atoms[vr]->set_vy( vy ); |
| 207 |
|
atoms[vr]->set_vz( vz ); |
| 249 |
|
if( atoms[i]->isDirectional() ){ |
| 250 |
|
|
| 251 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
| 252 |
+ |
#ifdef IS_MPI |
| 253 |
+ |
#error "SPRNG random number generator must be used for MPI" |
| 254 |
+ |
#else |
| 255 |
+ |
#warning "Using drand48 for random number generation" |
| 256 |
+ |
#endif |
| 257 |
|
|
| 258 |
|
vbar = sqrt( 2.0 * kebar * dAtom->getIxx() ); |
| 259 |
|
x = drand48(); |
| 269 |
|
x = drand48(); |
| 270 |
|
y = drand48(); |
| 271 |
|
jz = vbar * sqrt( -2.0 * log(x)) * cos(2 * M_PI * y); |
| 272 |
+ |
#endif |
| 273 |
+ |
#ifdef USE_SPRNG |
| 274 |
+ |
vbar = sqrt( 2.0 * kebar * dAtom->getIxx() ); |
| 275 |
+ |
jx = vbar * gaussStream->getGaussian(); |
| 276 |
+ |
|
| 277 |
+ |
vbar = sqrt( 2.0 * kebar * dAtom->getIyy() ); |
| 278 |
+ |
jy = vbar * gaussStream->getGaussian(); |
| 279 |
+ |
|
| 280 |
+ |
vbar = sqrt( 2.0 * kebar * dAtom->getIzz() ); |
| 281 |
+ |
jz = vbar * gaussStream->getGaussian(); |
| 282 |
+ |
#endif |
| 283 |
|
|
| 284 |
|
dAtom->setJx( jx ); |
| 285 |
|
dAtom->setJy( jy ); |
