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#include <iostream> |
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#include <cstdlib> |
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#include <cmath> |
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#ifdef IS_MPI |
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#include "mpiSimulation.hpp" |
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#include "simError.h" |
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Integrator::Integrator( SimInfo* theInfo, ForceFields* the_ff ){ |
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Integrator::Integrator( SimInfo *theInfo, ForceFields* the_ff ){ |
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|
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info = theInfo; |
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myFF = the_ff; |
34 |
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constrainedDsqr = NULL; |
35 |
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moving = NULL; |
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moved = NULL; |
37 |
< |
prePos = NULL; |
37 |
> |
oldPos = NULL; |
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|
39 |
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nConstrained = 0; |
40 |
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|
49 |
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delete[] constrainedDsqr; |
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delete[] moving; |
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delete[] moved; |
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delete[] prePos; |
52 |
> |
delete[] oldPos; |
53 |
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} |
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|
55 |
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} |
72 |
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for(int j=0; j<molecules[i].getNBonds(); j++){ |
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constrained = theArray[j]->is_constrained(); |
75 |
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75 |
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|
76 |
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if(constrained){ |
77 |
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|
77 |
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|
78 |
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dummy_plug = theArray[j]->get_constraint(); |
79 |
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temp_con[nConstrained].set_a( dummy_plug->get_a() ); |
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temp_con[nConstrained].set_b( dummy_plug->get_b() ); |
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|
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nConstrained++; |
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constrained = 0; |
85 |
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} |
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} |
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} |
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|
88 |
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theArray = (SRI**) molecules[i].getMyBends(); |
137 |
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constrainedA[i] = temp_con[i].get_a(); |
138 |
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constrainedB[i] = temp_con[i].get_b(); |
139 |
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constrainedDsqr[i] = temp_con[i].get_dsqr(); |
140 |
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|
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} |
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moving = new int[nAtoms]; |
149 |
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moved = new int[nAtoms]; |
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prePos = new double[nAtoms*3]; |
151 |
> |
oldPos = new double[nAtoms*3]; |
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} |
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delete[] temp_con; |
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void Integrator::integrate( void ){ |
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int i, j; // loop counters |
159 |
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double kE = 0.0; // the kinetic energy |
160 |
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double rot_kE; |
161 |
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double trans_kE; |
162 |
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int tl; // the time loop conter |
163 |
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double dt2; // half the dt |
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|
165 |
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double vx, vy, vz; // the velocities |
166 |
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double vx2, vy2, vz2; // the square of the velocities |
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double rx, ry, rz; // the postitions |
168 |
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|
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double ji[3]; // the body frame angular momentum |
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double jx2, jy2, jz2; // the square of the angular momentums |
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double Tb[3]; // torque in the body frame |
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double angle; // the angle through which to rotate the rotation matrix |
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double A[3][3]; // the rotation matrix |
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double press[9]; |
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|
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double dt = info->dt; |
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double runTime = info->run_time; |
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double sampleTime = info->sampleTime; |
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double statusTime = info->statusTime; |
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int isError; |
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tStats = new Thermo( info ); |
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e_out = new StatWriter( info ); |
177 |
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dump_out = new DumpWriter( info ); |
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statOut = new StatWriter( info ); |
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dumpOut = new DumpWriter( info ); |
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|
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Atom** atoms = info->atoms; |
179 |
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atoms = info->atoms; |
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DirectionalAtom* dAtom; |
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|
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dt = info->dt; |
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dt2 = 0.5 * dt; |
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|
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// initialize the forces before the first step |
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tStats->velocitize(); |
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} |
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dump_out->writeDump( 0.0 ); |
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e_out->writeStat( 0.0 ); |
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dumpOut->writeDump( 0.0 ); |
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statOut->writeStat( 0.0 ); |
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|
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calcPot = 0; |
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calcStress = 0; |
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calcPot = 1; |
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calcStress = 1; |
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} |
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|
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integrateStep( calcPot, calcStress ); |
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currTime += dt; |
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info->setTime(currTime); |
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if( info->setTemp ){ |
226 |
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if( currTime >= currThermal ){ |
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} |
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if( currTime >= currSample ){ |
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dump_out->writeDump( currTime ); |
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dumpOut->writeDump( currTime ); |
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currSample += sampleTime; |
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} |
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if( currTime >= currStatus ){ |
238 |
< |
e_out->writeStat( time * dt ); |
238 |
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statOut->writeStat( currTime ); |
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calcPot = 0; |
240 |
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calcStress = 0; |
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currStatus += statusTime; |
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|
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} |
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|
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dump_out->writeFinal(); |
252 |
> |
dumpOut->writeFinal(currTime); |
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254 |
< |
delete dump_out; |
255 |
< |
delete e_out; |
254 |
> |
delete dumpOut; |
255 |
> |
delete statOut; |
256 |
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} |
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void Integrator::integrateStep( int calcPot, int calcStress ){ |
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261 |
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|
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// Position full step, and velocity half step |
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264 |
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//preMove(); |
264 |
> |
preMove(); |
265 |
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moveA(); |
266 |
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if( nConstrained ) constrainA(); |
267 |
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268 |
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|
269 |
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#ifdef IS_MPI |
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strcpy( checkPointMsg, "Succesful moveA\n" ); |
271 |
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MPIcheckPoint(); |
272 |
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#endif // is_mpi |
273 |
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|
274 |
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|
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// calc forces |
276 |
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|
277 |
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myFF->doForces(calcPot,calcStress); |
278 |
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|
279 |
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#ifdef IS_MPI |
280 |
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strcpy( checkPointMsg, "Succesful doForces\n" ); |
281 |
+ |
MPIcheckPoint(); |
282 |
+ |
#endif // is_mpi |
283 |
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|
284 |
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285 |
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// finish the velocity half step |
286 |
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287 |
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moveB(); |
288 |
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if( nConstrained ) constrainB(); |
289 |
< |
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289 |
> |
|
290 |
> |
#ifdef IS_MPI |
291 |
> |
strcpy( checkPointMsg, "Succesful moveB\n" ); |
292 |
> |
MPIcheckPoint(); |
293 |
> |
#endif // is_mpi |
294 |
> |
|
295 |
> |
|
296 |
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} |
297 |
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298 |
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299 |
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void Integrator::moveA( void ){ |
300 |
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301 |
< |
int i,j,k; |
293 |
< |
int atomIndex, aMatIndex; |
301 |
> |
int i, j; |
302 |
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DirectionalAtom* dAtom; |
303 |
< |
double Tb[3]; |
304 |
< |
double ji[3]; |
303 |
> |
double Tb[3], ji[3]; |
304 |
> |
double A[3][3], I[3][3]; |
305 |
> |
double angle; |
306 |
> |
double vel[3], pos[3], frc[3]; |
307 |
> |
double mass; |
308 |
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|
309 |
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for( i=0; i<nAtoms; i++ ){ |
299 |
– |
atomIndex = i * 3; |
300 |
– |
aMatIndex = i * 9; |
301 |
– |
|
302 |
– |
// velocity half step |
303 |
– |
for( j=atomIndex; j<(atomIndex+3); j++ ) |
304 |
– |
vel[j] += ( dt2 * frc[j] / atoms[i]->getMass() ) * eConvert; |
310 |
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|
311 |
< |
// position whole step |
312 |
< |
for( j=atomIndex; j<(atomIndex+3); j++ ) |
311 |
> |
atoms[i]->getVel( vel ); |
312 |
> |
atoms[i]->getPos( pos ); |
313 |
> |
atoms[i]->getFrc( frc ); |
314 |
> |
|
315 |
> |
mass = atoms[i]->getMass(); |
316 |
> |
|
317 |
> |
for (j=0; j < 3; j++) { |
318 |
> |
// velocity half step |
319 |
> |
vel[j] += ( dt2 * frc[j] / mass ) * eConvert; |
320 |
> |
// position whole step |
321 |
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pos[j] += dt * vel[j]; |
322 |
+ |
} |
323 |
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324 |
< |
|
324 |
> |
atoms[i]->setVel( vel ); |
325 |
> |
atoms[i]->setPos( pos ); |
326 |
> |
|
327 |
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if( atoms[i]->isDirectional() ){ |
328 |
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329 |
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dAtom = (DirectionalAtom *)atoms[i]; |
330 |
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|
331 |
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// get and convert the torque to body frame |
332 |
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333 |
< |
Tb[0] = dAtom->getTx(); |
318 |
< |
Tb[1] = dAtom->getTy(); |
319 |
< |
Tb[2] = dAtom->getTz(); |
320 |
< |
|
333 |
> |
dAtom->getTrq( Tb ); |
334 |
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dAtom->lab2Body( Tb ); |
335 |
< |
|
335 |
> |
|
336 |
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// get the angular momentum, and propagate a half step |
337 |
+ |
|
338 |
+ |
dAtom->getJ( ji ); |
339 |
+ |
|
340 |
+ |
for (j=0; j < 3; j++) |
341 |
+ |
ji[j] += (dt2 * Tb[j]) * eConvert; |
342 |
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|
325 |
– |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * eConvert; |
326 |
– |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * eConvert; |
327 |
– |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * eConvert; |
328 |
– |
|
343 |
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// use the angular velocities to propagate the rotation matrix a |
344 |
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// full time step |
345 |
< |
|
346 |
< |
// rotate about the x-axis |
347 |
< |
angle = dt2 * ji[0] / dAtom->getIxx(); |
348 |
< |
this->rotate( 1, 2, angle, ji, &aMat[aMatIndex] ); |
349 |
< |
|
345 |
> |
|
346 |
> |
dAtom->getA(A); |
347 |
> |
dAtom->getI(I); |
348 |
> |
|
349 |
> |
// rotate about the x-axis |
350 |
> |
angle = dt2 * ji[0] / I[0][0]; |
351 |
> |
this->rotate( 1, 2, angle, ji, A ); |
352 |
> |
|
353 |
|
// rotate about the y-axis |
354 |
< |
angle = dt2 * ji[1] / dAtom->getIyy(); |
355 |
< |
this->rotate( 2, 0, angle, ji, &aMat[aMatIndex] ); |
354 |
> |
angle = dt2 * ji[1] / I[1][1]; |
355 |
> |
this->rotate( 2, 0, angle, ji, A ); |
356 |
|
|
357 |
|
// rotate about the z-axis |
358 |
< |
angle = dt * ji[2] / dAtom->getIzz(); |
359 |
< |
this->rotate( 0, 1, angle, ji, &aMat[aMatIndex] ); |
358 |
> |
angle = dt * ji[2] / I[2][2]; |
359 |
> |
this->rotate( 0, 1, angle, ji, A); |
360 |
|
|
361 |
|
// rotate about the y-axis |
362 |
< |
angle = dt2 * ji[1] / dAtom->getIyy(); |
363 |
< |
this->rotate( 2, 0, angle, ji, &aMat[aMatIndex] ); |
362 |
> |
angle = dt2 * ji[1] / I[1][1]; |
363 |
> |
this->rotate( 2, 0, angle, ji, A ); |
364 |
|
|
365 |
|
// rotate about the x-axis |
366 |
< |
angle = dt2 * ji[0] / dAtom->getIxx(); |
367 |
< |
this->rotate( 1, 2, angle, ji, &aMat[aMatIndex] ); |
366 |
> |
angle = dt2 * ji[0] / I[0][0]; |
367 |
> |
this->rotate( 1, 2, angle, ji, A ); |
368 |
|
|
369 |
< |
dAtom->setJx( ji[0] ); |
370 |
< |
dAtom->setJy( ji[1] ); |
371 |
< |
dAtom->setJz( ji[2] ); |
372 |
< |
} |
373 |
< |
|
369 |
> |
|
370 |
> |
dAtom->setJ( ji ); |
371 |
> |
dAtom->setA( A ); |
372 |
> |
|
373 |
> |
} |
374 |
|
} |
375 |
|
} |
376 |
|
|
377 |
|
|
378 |
|
void Integrator::moveB( void ){ |
379 |
< |
int i,j,k; |
363 |
< |
int atomIndex; |
379 |
> |
int i, j; |
380 |
|
DirectionalAtom* dAtom; |
381 |
< |
double Tb[3]; |
382 |
< |
double ji[3]; |
381 |
> |
double Tb[3], ji[3]; |
382 |
> |
double vel[3], frc[3]; |
383 |
> |
double mass; |
384 |
|
|
385 |
|
for( i=0; i<nAtoms; i++ ){ |
386 |
< |
atomIndex = i * 3; |
386 |
> |
|
387 |
> |
atoms[i]->getVel( vel ); |
388 |
> |
atoms[i]->getFrc( frc ); |
389 |
|
|
390 |
< |
// velocity half step |
372 |
< |
for( j=atomIndex; j<(atomIndex+3); j++ ) |
373 |
< |
vel[j] += ( dt2 * frc[j] / atoms[i]->getMass() ) * eConvert; |
390 |
> |
mass = atoms[i]->getMass(); |
391 |
|
|
392 |
+ |
// velocity half step |
393 |
+ |
for (j=0; j < 3; j++) |
394 |
+ |
vel[j] += ( dt2 * frc[j] / mass ) * eConvert; |
395 |
+ |
|
396 |
+ |
atoms[i]->setVel( vel ); |
397 |
+ |
|
398 |
|
if( atoms[i]->isDirectional() ){ |
399 |
< |
|
399 |
> |
|
400 |
|
dAtom = (DirectionalAtom *)atoms[i]; |
401 |
< |
|
402 |
< |
// get and convert the torque to body frame |
403 |
< |
|
404 |
< |
Tb[0] = dAtom->getTx(); |
382 |
< |
Tb[1] = dAtom->getTy(); |
383 |
< |
Tb[2] = dAtom->getTz(); |
384 |
< |
|
401 |
> |
|
402 |
> |
// get and convert the torque to body frame |
403 |
> |
|
404 |
> |
dAtom->getTrq( Tb ); |
405 |
|
dAtom->lab2Body( Tb ); |
406 |
+ |
|
407 |
+ |
// get the angular momentum, and propagate a half step |
408 |
+ |
|
409 |
+ |
dAtom->getJ( ji ); |
410 |
+ |
|
411 |
+ |
for (j=0; j < 3; j++) |
412 |
+ |
ji[j] += (dt2 * Tb[j]) * eConvert; |
413 |
|
|
414 |
< |
// get the angular momentum, and complete the angular momentum |
415 |
< |
// half step |
389 |
< |
|
390 |
< |
ji[0] = dAtom->getJx() + ( dt2 * Tb[0] ) * eConvert; |
391 |
< |
ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * eConvert; |
392 |
< |
ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * eConvert; |
393 |
< |
|
394 |
< |
jx2 = ji[0] * ji[0]; |
395 |
< |
jy2 = ji[1] * ji[1]; |
396 |
< |
jz2 = ji[2] * ji[2]; |
397 |
< |
|
398 |
< |
dAtom->setJx( ji[0] ); |
399 |
< |
dAtom->setJy( ji[1] ); |
400 |
< |
dAtom->setJz( ji[2] ); |
414 |
> |
|
415 |
> |
dAtom->setJ( ji ); |
416 |
|
} |
417 |
|
} |
403 |
– |
|
418 |
|
} |
419 |
|
|
420 |
|
void Integrator::preMove( void ){ |
421 |
< |
int i; |
421 |
> |
int i, j; |
422 |
> |
double pos[3]; |
423 |
|
|
424 |
|
if( nConstrained ){ |
425 |
< |
if( oldAtoms != nAtoms ){ |
426 |
< |
|
427 |
< |
// save oldAtoms to check for lode balanceing later on. |
428 |
< |
|
429 |
< |
oldAtoms = nAtoms; |
430 |
< |
|
431 |
< |
delete[] moving; |
432 |
< |
delete[] moved; |
433 |
< |
delete[] oldPos; |
419 |
< |
|
420 |
< |
moving = new int[nAtoms]; |
421 |
< |
moved = new int[nAtoms]; |
422 |
< |
|
423 |
< |
oldPos = new double[nAtoms*3]; |
425 |
> |
|
426 |
> |
for(i=0; i < nAtoms; i++) { |
427 |
> |
|
428 |
> |
atoms[i]->getPos( pos ); |
429 |
> |
|
430 |
> |
for (j = 0; j < 3; j++) { |
431 |
> |
oldPos[3*i + j] = pos[j]; |
432 |
> |
} |
433 |
> |
|
434 |
|
} |
435 |
< |
|
436 |
< |
for(i=0; i<(nAtoms*3); i++) oldPos[i] = pos[i]; |
427 |
< |
} |
428 |
< |
} |
435 |
> |
} |
436 |
> |
} |
437 |
|
|
438 |
|
void Integrator::constrainA(){ |
439 |
|
|
440 |
|
int i,j,k; |
441 |
|
int done; |
442 |
< |
double pxab, pyab, pzab; |
443 |
< |
double rxab, ryab, rzab; |
444 |
< |
int a, b; |
442 |
> |
double posA[3], posB[3]; |
443 |
> |
double velA[3], velB[3]; |
444 |
> |
double pab[3]; |
445 |
> |
double rab[3]; |
446 |
> |
int a, b, ax, ay, az, bx, by, bz; |
447 |
|
double rma, rmb; |
448 |
|
double dx, dy, dz; |
449 |
+ |
double rpab; |
450 |
|
double rabsq, pabsq, rpabsq; |
451 |
|
double diffsq; |
452 |
|
double gab; |
453 |
|
int iteration; |
454 |
|
|
455 |
< |
|
445 |
< |
|
446 |
< |
for( i=0; i<nAtoms; i++){ |
447 |
< |
|
455 |
> |
for( i=0; i<nAtoms; i++){ |
456 |
|
moving[i] = 0; |
457 |
|
moved[i] = 1; |
458 |
|
} |
459 |
< |
|
452 |
< |
|
459 |
> |
|
460 |
|
iteration = 0; |
461 |
|
done = 0; |
462 |
|
while( !done && (iteration < maxIteration )){ |
466 |
|
|
467 |
|
a = constrainedA[i]; |
468 |
|
b = constrainedB[i]; |
469 |
< |
|
469 |
> |
|
470 |
> |
ax = (a*3) + 0; |
471 |
> |
ay = (a*3) + 1; |
472 |
> |
az = (a*3) + 2; |
473 |
> |
|
474 |
> |
bx = (b*3) + 0; |
475 |
> |
by = (b*3) + 1; |
476 |
> |
bz = (b*3) + 2; |
477 |
> |
|
478 |
|
if( moved[a] || moved[b] ){ |
479 |
< |
|
480 |
< |
pxab = pos[3*a+0] - pos[3*b+0]; |
481 |
< |
pyab = pos[3*a+1] - pos[3*b+1]; |
482 |
< |
pzab = pos[3*a+2] - pos[3*b+2]; |
479 |
> |
|
480 |
> |
atoms[a]->getPos( posA ); |
481 |
> |
atoms[b]->getPos( posB ); |
482 |
> |
|
483 |
> |
for (j = 0; j < 3; j++ ) |
484 |
> |
pab[j] = posA[j] - posB[j]; |
485 |
> |
|
486 |
> |
//periodic boundary condition |
487 |
|
|
488 |
< |
//periodic boundary condition |
470 |
< |
pxab = pxab - info->box_x * copysign(1, pxab) |
471 |
< |
* int(pxab / info->box_x + 0.5); |
472 |
< |
pyab = pyab - info->box_y * copysign(1, pyab) |
473 |
< |
* int(pyab / info->box_y + 0.5); |
474 |
< |
pzab = pzab - info->box_z * copysign(1, pzab) |
475 |
< |
* int(pzab / info->box_z + 0.5); |
476 |
< |
|
477 |
< |
pabsq = pxab * pxab + pyab * pyab + pzab * pzab; |
478 |
< |
rabsq = constraintedDsqr[i]; |
479 |
< |
diffsq = pabsq - rabsq; |
488 |
> |
info->wrapVector( pab ); |
489 |
|
|
490 |
+ |
pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
491 |
+ |
|
492 |
+ |
rabsq = constrainedDsqr[i]; |
493 |
+ |
diffsq = rabsq - pabsq; |
494 |
+ |
|
495 |
|
// the original rattle code from alan tidesley |
496 |
< |
if (fabs(diffsq) > tol*rabsq*2) { |
497 |
< |
rxab = oldPos[3*a+0] - oldPos[3*b+0]; |
498 |
< |
ryab = oldPos[3*a+1] - oldPos[3*b+1]; |
499 |
< |
rzab = oldPos[3*a+2] - oldPos[3*b+2]; |
486 |
< |
|
487 |
< |
rxab = rxab - info->box_x * copysign(1, rxab) |
488 |
< |
* int(rxab / info->box_x + 0.5); |
489 |
< |
ryab = ryab - info->box_y * copysign(1, ryab) |
490 |
< |
* int(ryab / info->box_y + 0.5); |
491 |
< |
rzab = rzab - info->box_z * copysign(1, rzab) |
492 |
< |
* int(rzab / info->box_z + 0.5); |
496 |
> |
if (fabs(diffsq) > (tol*rabsq*2)) { |
497 |
> |
rab[0] = oldPos[ax] - oldPos[bx]; |
498 |
> |
rab[1] = oldPos[ay] - oldPos[by]; |
499 |
> |
rab[2] = oldPos[az] - oldPos[bz]; |
500 |
|
|
501 |
< |
rpab = rxab * pxab + ryab * pyab + rzab * pzab; |
501 |
> |
info->wrapVector( rab ); |
502 |
> |
|
503 |
> |
rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
504 |
> |
|
505 |
|
rpabsq = rpab * rpab; |
506 |
|
|
507 |
|
|
508 |
|
if (rpabsq < (rabsq * -diffsq)){ |
509 |
+ |
|
510 |
|
#ifdef IS_MPI |
511 |
|
a = atoms[a]->getGlobalIndex(); |
512 |
|
b = atoms[b]->getGlobalIndex(); |
513 |
|
#endif //is_mpi |
514 |
|
sprintf( painCave.errMsg, |
515 |
< |
"Constraint failure in constrainA at atom %d and %d\n.", |
515 |
> |
"Constraint failure in constrainA at atom %d and %d.\n", |
516 |
|
a, b ); |
517 |
|
painCave.isFatal = 1; |
518 |
|
simError(); |
520 |
|
|
521 |
|
rma = 1.0 / atoms[a]->getMass(); |
522 |
|
rmb = 1.0 / atoms[b]->getMass(); |
523 |
< |
|
523 |
> |
|
524 |
|
gab = diffsq / ( 2.0 * ( rma + rmb ) * rpab ); |
514 |
– |
dx = rxab * gab; |
515 |
– |
dy = ryab * gab; |
516 |
– |
dz = rzab * gab; |
525 |
|
|
526 |
< |
pos[3*a+0] += rma * dx; |
527 |
< |
pos[3*a+1] += rma * dy; |
528 |
< |
pos[3*a+2] += rma * dz; |
526 |
> |
dx = rab[0] * gab; |
527 |
> |
dy = rab[1] * gab; |
528 |
> |
dz = rab[2] * gab; |
529 |
|
|
530 |
< |
pos[3*b+0] -= rmb * dx; |
531 |
< |
pos[3*b+1] -= rmb * dy; |
532 |
< |
pos[3*b+2] -= rmb * dz; |
530 |
> |
posA[0] += rma * dx; |
531 |
> |
posA[1] += rma * dy; |
532 |
> |
posA[2] += rma * dz; |
533 |
|
|
534 |
+ |
atoms[a]->setPos( posA ); |
535 |
+ |
|
536 |
+ |
posB[0] -= rmb * dx; |
537 |
+ |
posB[1] -= rmb * dy; |
538 |
+ |
posB[2] -= rmb * dz; |
539 |
+ |
|
540 |
+ |
atoms[b]->setPos( posB ); |
541 |
+ |
|
542 |
|
dx = dx / dt; |
543 |
|
dy = dy / dt; |
544 |
|
dz = dz / dt; |
545 |
|
|
546 |
< |
vel[3*a+0] += rma * dx; |
531 |
< |
vel[3*a+1] += rma * dy; |
532 |
< |
vel[3*a+2] += rma * dz; |
546 |
> |
atoms[a]->getVel( velA ); |
547 |
|
|
548 |
< |
vel[3*b+0] -= rmb * dx; |
549 |
< |
vel[3*b+1] -= rmb * dy; |
550 |
< |
vel[3*b+2] -= rmb * dz; |
548 |
> |
velA[0] += rma * dx; |
549 |
> |
velA[1] += rma * dy; |
550 |
> |
velA[2] += rma * dz; |
551 |
|
|
552 |
+ |
atoms[a]->setVel( velA ); |
553 |
+ |
|
554 |
+ |
atoms[b]->getVel( velB ); |
555 |
+ |
|
556 |
+ |
velB[0] -= rmb * dx; |
557 |
+ |
velB[1] -= rmb * dy; |
558 |
+ |
velB[2] -= rmb * dz; |
559 |
+ |
|
560 |
+ |
atoms[b]->setVel( velB ); |
561 |
+ |
|
562 |
|
moving[a] = 1; |
563 |
|
moving[b] = 1; |
564 |
|
done = 0; |
577 |
|
|
578 |
|
if( !done ){ |
579 |
|
|
580 |
< |
sprintf( painCae.errMsg, |
580 |
> |
sprintf( painCave.errMsg, |
581 |
|
"Constraint failure in constrainA, too many iterations: %d\n", |
582 |
< |
iterations ); |
582 |
> |
iteration ); |
583 |
|
painCave.isFatal = 1; |
584 |
|
simError(); |
585 |
|
} |
590 |
|
|
591 |
|
int i,j,k; |
592 |
|
int done; |
593 |
+ |
double posA[3], posB[3]; |
594 |
+ |
double velA[3], velB[3]; |
595 |
|
double vxab, vyab, vzab; |
596 |
< |
double rxab, ryab, rzab; |
597 |
< |
int a, b; |
596 |
> |
double rab[3]; |
597 |
> |
int a, b, ax, ay, az, bx, by, bz; |
598 |
|
double rma, rmb; |
599 |
|
double dx, dy, dz; |
600 |
|
double rabsq, pabsq, rvab; |
602 |
|
double gab; |
603 |
|
int iteration; |
604 |
|
|
605 |
< |
for(i=0; i<nAtom; i++){ |
605 |
> |
for(i=0; i<nAtoms; i++){ |
606 |
|
moving[i] = 0; |
607 |
|
moved[i] = 1; |
608 |
|
} |
609 |
|
|
610 |
|
done = 0; |
611 |
+ |
iteration = 0; |
612 |
|
while( !done && (iteration < maxIteration ) ){ |
613 |
|
|
614 |
+ |
done = 1; |
615 |
+ |
|
616 |
|
for(i=0; i<nConstrained; i++){ |
617 |
|
|
618 |
|
a = constrainedA[i]; |
619 |
|
b = constrainedB[i]; |
620 |
|
|
621 |
+ |
ax = (a*3) + 0; |
622 |
+ |
ay = (a*3) + 1; |
623 |
+ |
az = (a*3) + 2; |
624 |
+ |
|
625 |
+ |
bx = (b*3) + 0; |
626 |
+ |
by = (b*3) + 1; |
627 |
+ |
bz = (b*3) + 2; |
628 |
+ |
|
629 |
|
if( moved[a] || moved[b] ){ |
593 |
– |
|
594 |
– |
vxab = vel[3*a+0] - vel[3*b+0]; |
595 |
– |
vyab = vel[3*a+1] - vel[3*b+1]; |
596 |
– |
vzab = vel[3*a+2] - vel[3*b+2]; |
630 |
|
|
631 |
< |
rxab = pos[3*a+0] - pos[3*b+0];q |
632 |
< |
ryab = pos[3*a+1] - pos[3*b+1]; |
633 |
< |
rzab = pos[3*a+2] - pos[3*b+2]; |
634 |
< |
|
635 |
< |
rxab = rxab - info->box_x * copysign(1, rxab) |
636 |
< |
* int(rxab / info->box_x + 0.5); |
604 |
< |
ryab = ryab - info->box_y * copysign(1, ryab) |
605 |
< |
* int(ryab / info->box_y + 0.5); |
606 |
< |
rzab = rzab - info->box_z * copysign(1, rzab) |
607 |
< |
* int(rzab / info->box_z + 0.5); |
631 |
> |
atoms[a]->getVel( velA ); |
632 |
> |
atoms[b]->getVel( velB ); |
633 |
> |
|
634 |
> |
vxab = velA[0] - velB[0]; |
635 |
> |
vyab = velA[1] - velB[1]; |
636 |
> |
vzab = velA[2] - velB[2]; |
637 |
|
|
638 |
+ |
atoms[a]->getPos( posA ); |
639 |
+ |
atoms[b]->getPos( posB ); |
640 |
+ |
|
641 |
+ |
for (j = 0; j < 3; j++) |
642 |
+ |
rab[j] = posA[j] - posB[j]; |
643 |
+ |
|
644 |
+ |
info->wrapVector( rab ); |
645 |
+ |
|
646 |
|
rma = 1.0 / atoms[a]->getMass(); |
647 |
|
rmb = 1.0 / atoms[b]->getMass(); |
648 |
|
|
649 |
< |
rvab = rxab * vxab + ryab * vyab + rzab * vzab; |
649 |
> |
rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab; |
650 |
|
|
651 |
< |
gab = -rvab / ( ( rma + rmb ) * constraintsDsqr[i] ); |
651 |
> |
gab = -rvab / ( ( rma + rmb ) * constrainedDsqr[i] ); |
652 |
|
|
653 |
|
if (fabs(gab) > tol) { |
654 |
|
|
655 |
< |
dx = rxab * gab; |
656 |
< |
dy = ryab * gab; |
657 |
< |
dz = rzab * gab; |
658 |
< |
|
659 |
< |
vel[3*a+0] += rma * dx; |
660 |
< |
vel[3*a+1] += rma * dy; |
661 |
< |
vel[3*a+2] += rma * dz; |
655 |
> |
dx = rab[0] * gab; |
656 |
> |
dy = rab[1] * gab; |
657 |
> |
dz = rab[2] * gab; |
658 |
> |
|
659 |
> |
velA[0] += rma * dx; |
660 |
> |
velA[1] += rma * dy; |
661 |
> |
velA[2] += rma * dz; |
662 |
|
|
663 |
< |
vel[3*b+0] -= rmb * dx; |
664 |
< |
vel[3*b+1] -= rmb * dy; |
665 |
< |
vel[3*b+2] -= rmb * dz; |
663 |
> |
atoms[a]->setVel( velA ); |
664 |
> |
|
665 |
> |
velB[0] -= rmb * dx; |
666 |
> |
velB[1] -= rmb * dy; |
667 |
> |
velB[2] -= rmb * dz; |
668 |
> |
|
669 |
> |
atoms[b]->setVel( velB ); |
670 |
|
|
671 |
|
moving[a] = 1; |
672 |
|
moving[b] = 1; |
682 |
|
|
683 |
|
iteration++; |
684 |
|
} |
685 |
< |
|
685 |
> |
|
686 |
|
if( !done ){ |
687 |
|
|
688 |
|
|
689 |
< |
sprintf( painCae.errMsg, |
689 |
> |
sprintf( painCave.errMsg, |
690 |
|
"Constraint failure in constrainB, too many iterations: %d\n", |
691 |
< |
iterations ); |
691 |
> |
iteration ); |
692 |
|
painCave.isFatal = 1; |
693 |
|
simError(); |
694 |
|
} |
695 |
|
|
696 |
|
} |
697 |
|
|
657 |
– |
|
658 |
– |
|
659 |
– |
|
660 |
– |
|
661 |
– |
|
662 |
– |
|
698 |
|
void Integrator::rotate( int axes1, int axes2, double angle, double ji[3], |
699 |
|
double A[3][3] ){ |
700 |
|
|
763 |
|
// A[][] = A[][] * transpose(rot[][]) |
764 |
|
|
765 |
|
|
766 |
< |
// NOte for as yet unknown reason, we are setting the performing the |
766 |
> |
// NOte for as yet unknown reason, we are performing the |
767 |
|
// calculation as: |
768 |
|
// transpose(A[][]) = transpose(A[][]) * transpose(rot[][]) |
769 |
|
|