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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; |
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nAtoms = info->n_atoms; |
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std::cerr << "integ nAtoms = " << nAtoms << "\n"; |
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|
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// check for constraints |
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|
34 |
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constrainedA = NULL; |
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constrainedDsqr = NULL; |
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moving = NULL; |
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moved = NULL; |
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prePos = NULL; |
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oldPos = NULL; |
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|
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nConstrained = 0; |
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|
51 |
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delete[] constrainedDsqr; |
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delete[] moving; |
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delete[] moved; |
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delete[] prePos; |
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k |
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delete[] oldPos; |
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} |
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|
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} |
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for(int j=0; j<molecules[i].getNBonds(); j++){ |
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constrained = theArray[j]->is_constrained(); |
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|
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std::cerr << "Is the folowing bond constrained \n"; |
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theArray[j]->printMe(); |
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|
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if(constrained){ |
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|
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std::cerr << "Yes\n"; |
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|
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dummy_plug = theArray[j]->get_constraint(); |
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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; |
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} |
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} |
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else std::cerr << "No.\n"; |
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} |
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theArray = (SRI**) molecules[i].getMyBends(); |
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constrainedA[i] = temp_con[i].get_a(); |
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constrainedB[i] = temp_con[i].get_b(); |
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constrainedDsqr[i] = temp_con[i].get_dsqr(); |
148 |
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|
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} |
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moving = new int[nAtoms]; |
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moved = new int[nAtoms]; |
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prePos = new double[nAtoms*3]; |
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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 |
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double kE = 0.0; // the kinetic energy |
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double rot_kE; |
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double trans_kE; |
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int tl; // the time loop conter |
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double dt2; // half the dt |
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double vx, vy, vz; // the velocities |
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double vx2, vy2, vz2; // the square of the velocities |
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double rx, ry, rz; // the postitions |
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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 calcPot, calcStress; |
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int isError; |
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|
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tStats = new Thermo( info ); |
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e_out = new StatWriter( info ); |
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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; |
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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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calcPot = 0; |
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calcStress = 0; |
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currStatus = statusTime; |
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currTime = 0.0;; |
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|
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|
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readyCheck(); |
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|
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#ifdef IS_MPI |
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strcpy( checkPointMsg, |
219 |
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"The integrator is ready to go." ); |
220 |
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MPIcheckPoint(); |
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#endif // is_mpi |
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|
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|
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pos = Atom::getPosArray(); |
225 |
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vel = Atom::getVelArray(); |
226 |
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frc = Atom::getFrcArray(); |
227 |
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trq = Atom::getTrqArray(); |
228 |
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Amat = Atom::getAmatArray(); |
229 |
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|
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while( currTime < runTime ){ |
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|
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if( (currTime+dt) >= currStatus ){ |
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calcPot = 1; |
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calcStress = 1; |
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} |
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|
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|
237 |
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std::cerr << "calcPot = " << calcPot << "; calcStress = " |
238 |
> |
<< calcStress << "\n"; |
239 |
> |
|
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integrateStep( calcPot, calcStress ); |
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|
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currTime += dt; |
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} |
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if( currTime >= currSample ){ |
252 |
< |
dump_out->writeDump( currTime ); |
252 |
> |
dumpOut->writeDump( currTime ); |
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currSample += sampleTime; |
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} |
255 |
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|
256 |
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if( currTime >= currStatus ){ |
257 |
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e_out->writeStat( time * dt ); |
257 |
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statOut->writeStat( currTime ); |
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calcPot = 0; |
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calcStress = 0; |
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currStatus += statusTime; |
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} |
262 |
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|
263 |
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#ifdef IS_MPI |
264 |
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strcpy( checkPointMsg, |
265 |
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"successfully took a time step." ); |
266 |
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MPIcheckPoint(); |
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#endif // is_mpi |
268 |
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|
269 |
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} |
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271 |
< |
dump_out->writeFinal(); |
271 |
> |
dumpOut->writeFinal(currTime); |
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|
273 |
< |
delete dump_out; |
274 |
< |
delete e_out; |
273 |
> |
delete dumpOut; |
274 |
> |
delete statOut; |
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} |
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|
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void Integrator::integrateStep( int calcPot, int calcStress ){ |
278 |
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|
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|
280 |
+ |
|
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// Position full step, and velocity half step |
282 |
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|
283 |
< |
//preMove(); |
283 |
> |
preMove(); |
284 |
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moveA(); |
285 |
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if( nConstrained ) constrainA(); |
286 |
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|
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DirectionalAtom* dAtom; |
304 |
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double Tb[3]; |
305 |
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double ji[3]; |
306 |
+ |
double angle; |
307 |
+ |
double A[3][3]; |
308 |
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|
309 |
+ |
|
310 |
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for( i=0; i<nAtoms; i++ ){ |
311 |
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atomIndex = i * 3; |
312 |
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aMatIndex = i * 9; |
313 |
< |
|
313 |
> |
|
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// velocity half step |
315 |
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for( j=atomIndex; j<(atomIndex+3); j++ ) |
316 |
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vel[j] += ( dt2 * frc[j] / atoms[i]->getMass() ) * eConvert; |
317 |
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|
318 |
+ |
std::cerr<< "MoveA vel[" << i << "] = " |
319 |
+ |
<< vel[atomIndex] << "\t" |
320 |
+ |
<< vel[atomIndex+1]<< "\t" |
321 |
+ |
<< vel[atomIndex+2]<< "\n"; |
322 |
+ |
|
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// position whole step |
324 |
< |
for( j=atomIndex; j<(atomIndex+3); j++ ) |
325 |
< |
pos[j] += dt * vel[j]; |
324 |
> |
for( j=atomIndex; j<(atomIndex+3); j++ ) pos[j] += dt * vel[j]; |
325 |
> |
|
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|
327 |
< |
|
327 |
> |
std::cerr<< "MoveA pos[" << i << "] = " |
328 |
> |
<< pos[atomIndex] << "\t" |
329 |
> |
<< pos[atomIndex+1]<< "\t" |
330 |
> |
<< pos[atomIndex+2]<< "\n"; |
331 |
> |
|
332 |
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if( atoms[i]->isDirectional() ){ |
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|
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dAtom = (DirectionalAtom *)atoms[i]; |
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// use the angular velocities to propagate the rotation matrix a |
351 |
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// full time step |
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|
353 |
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// get the atom's rotation matrix |
354 |
+ |
|
355 |
+ |
A[0][0] = dAtom->getAxx(); |
356 |
+ |
A[0][1] = dAtom->getAxy(); |
357 |
+ |
A[0][2] = dAtom->getAxz(); |
358 |
+ |
|
359 |
+ |
A[1][0] = dAtom->getAyx(); |
360 |
+ |
A[1][1] = dAtom->getAyy(); |
361 |
+ |
A[1][2] = dAtom->getAyz(); |
362 |
+ |
|
363 |
+ |
A[2][0] = dAtom->getAzx(); |
364 |
+ |
A[2][1] = dAtom->getAzy(); |
365 |
+ |
A[2][2] = dAtom->getAzz(); |
366 |
+ |
|
367 |
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// rotate about the x-axis |
368 |
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angle = dt2 * ji[0] / dAtom->getIxx(); |
369 |
< |
this->rotate( 1, 2, angle, ji, &aMat[aMatIndex] ); |
369 |
> |
this->rotate( 1, 2, angle, ji, A ); |
370 |
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|
371 |
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// rotate about the y-axis |
372 |
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angle = dt2 * ji[1] / dAtom->getIyy(); |
373 |
< |
this->rotate( 2, 0, angle, ji, &aMat[aMatIndex] ); |
373 |
> |
this->rotate( 2, 0, angle, ji, A ); |
374 |
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|
375 |
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// rotate about the z-axis |
376 |
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angle = dt * ji[2] / dAtom->getIzz(); |
377 |
< |
this->rotate( 0, 1, angle, ji, &aMat[aMatIndex] ); |
377 |
> |
this->rotate( 0, 1, angle, ji, A ); |
378 |
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|
379 |
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// rotate about the y-axis |
380 |
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angle = dt2 * ji[1] / dAtom->getIyy(); |
381 |
< |
this->rotate( 2, 0, angle, ji, &aMat[aMatIndex] ); |
381 |
> |
this->rotate( 2, 0, angle, ji, A ); |
382 |
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|
383 |
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// rotate about the x-axis |
384 |
|
angle = dt2 * ji[0] / dAtom->getIxx(); |
385 |
< |
this->rotate( 1, 2, angle, ji, &aMat[aMatIndex] ); |
385 |
> |
this->rotate( 1, 2, angle, ji, A ); |
386 |
|
|
387 |
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dAtom->setJx( ji[0] ); |
388 |
|
dAtom->setJy( ji[1] ); |
407 |
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for( j=atomIndex; j<(atomIndex+3); j++ ) |
408 |
|
vel[j] += ( dt2 * frc[j] / atoms[i]->getMass() ) * eConvert; |
409 |
|
|
410 |
+ |
std::cerr<< "MoveB vel[" << i << "] = " |
411 |
+ |
<< vel[atomIndex] << "\t" |
412 |
+ |
<< vel[atomIndex+1]<< "\t" |
413 |
+ |
<< vel[atomIndex+2]<< "\n"; |
414 |
+ |
|
415 |
+ |
|
416 |
|
if( atoms[i]->isDirectional() ){ |
417 |
|
|
418 |
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dAtom = (DirectionalAtom *)atoms[i]; |
432 |
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ji[1] = dAtom->getJy() + ( dt2 * Tb[1] ) * eConvert; |
433 |
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ji[2] = dAtom->getJz() + ( dt2 * Tb[2] ) * eConvert; |
434 |
|
|
379 |
– |
jx2 = ji[0] * ji[0]; |
380 |
– |
jy2 = ji[1] * ji[1]; |
381 |
– |
jz2 = ji[2] * ji[2]; |
382 |
– |
|
435 |
|
dAtom->setJx( ji[0] ); |
436 |
|
dAtom->setJy( ji[1] ); |
437 |
|
dAtom->setJz( ji[2] ); |
444 |
|
int i; |
445 |
|
|
446 |
|
if( nConstrained ){ |
447 |
< |
if( oldAtoms != nAtoms ){ |
396 |
< |
|
397 |
< |
// save oldAtoms to check for lode balanceing later on. |
398 |
< |
|
399 |
< |
oldAtoms = nAtoms; |
400 |
< |
|
401 |
< |
delete[] moving; |
402 |
< |
delete[] moved; |
403 |
< |
delete[] oldPos; |
404 |
< |
|
405 |
< |
moving = new int[nAtoms]; |
406 |
< |
moved = new int[nAtoms]; |
407 |
< |
|
408 |
< |
oldPos = new double[nAtoms*3]; |
409 |
< |
} |
410 |
< |
|
447 |
> |
|
448 |
|
for(i=0; i<(nAtoms*3); i++) oldPos[i] = pos[i]; |
449 |
|
} |
450 |
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} |
453 |
|
|
454 |
|
int i,j,k; |
455 |
|
int done; |
456 |
< |
double pxab, pyab, pzab; |
457 |
< |
double rxab, ryab, rzab; |
458 |
< |
int a, b; |
456 |
> |
double pab[3]; |
457 |
> |
double rab[3]; |
458 |
> |
int a, b, ax, ay, az, bx, by, bz; |
459 |
|
double rma, rmb; |
460 |
|
double dx, dy, dz; |
461 |
+ |
double rpab; |
462 |
|
double rabsq, pabsq, rpabsq; |
463 |
|
double diffsq; |
464 |
|
double gab; |
465 |
|
int iteration; |
466 |
|
|
429 |
– |
|
430 |
– |
|
467 |
|
for( i=0; i<nAtoms; i++){ |
468 |
|
|
469 |
|
moving[i] = 0; |
470 |
|
moved[i] = 1; |
471 |
|
} |
472 |
< |
|
437 |
< |
|
472 |
> |
|
473 |
|
iteration = 0; |
474 |
|
done = 0; |
475 |
|
while( !done && (iteration < maxIteration )){ |
479 |
|
|
480 |
|
a = constrainedA[i]; |
481 |
|
b = constrainedB[i]; |
482 |
< |
|
482 |
> |
|
483 |
> |
ax = (a*3) + 0; |
484 |
> |
ay = (a*3) + 1; |
485 |
> |
az = (a*3) + 2; |
486 |
> |
|
487 |
> |
bx = (b*3) + 0; |
488 |
> |
by = (b*3) + 1; |
489 |
> |
bz = (b*3) + 2; |
490 |
> |
|
491 |
|
if( moved[a] || moved[b] ){ |
492 |
|
|
493 |
< |
pxab = pos[3*a+0] - pos[3*b+0]; |
494 |
< |
pyab = pos[3*a+1] - pos[3*b+1]; |
495 |
< |
pzab = pos[3*a+2] - pos[3*b+2]; |
493 |
> |
pab[0] = pos[ax] - pos[bx]; |
494 |
> |
pab[1] = pos[ay] - pos[by]; |
495 |
> |
pab[2] = pos[az] - pos[bz]; |
496 |
|
|
497 |
< |
//periodic boundary condition |
455 |
< |
pxab = pxab - info->box_x * copysign(1, pxab) |
456 |
< |
* int(pxab / info->box_x + 0.5); |
457 |
< |
pyab = pyab - info->box_y * copysign(1, pyab) |
458 |
< |
* int(pyab / info->box_y + 0.5); |
459 |
< |
pzab = pzab - info->box_z * copysign(1, pzab) |
460 |
< |
* int(pzab / info->box_z + 0.5); |
461 |
< |
|
462 |
< |
pabsq = pxab * pxab + pyab * pyab + pzab * pzab; |
463 |
< |
rabsq = constraintedDsqr[i]; |
464 |
< |
diffsq = pabsq - rabsq; |
497 |
> |
//periodic boundary condition |
498 |
|
|
499 |
+ |
info->wrapVector( pab ); |
500 |
+ |
|
501 |
+ |
pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
502 |
+ |
|
503 |
+ |
rabsq = constrainedDsqr[i]; |
504 |
+ |
diffsq = rabsq - pabsq; |
505 |
+ |
|
506 |
|
// the original rattle code from alan tidesley |
507 |
< |
if (fabs(diffsq) > tol*rabsq*2) { |
508 |
< |
rxab = oldPos[3*a+0] - oldPos[3*b+0]; |
509 |
< |
ryab = oldPos[3*a+1] - oldPos[3*b+1]; |
510 |
< |
rzab = oldPos[3*a+2] - oldPos[3*b+2]; |
471 |
< |
|
472 |
< |
rxab = rxab - info->box_x * copysign(1, rxab) |
473 |
< |
* int(rxab / info->box_x + 0.5); |
474 |
< |
ryab = ryab - info->box_y * copysign(1, ryab) |
475 |
< |
* int(ryab / info->box_y + 0.5); |
476 |
< |
rzab = rzab - info->box_z * copysign(1, rzab) |
477 |
< |
* int(rzab / info->box_z + 0.5); |
507 |
> |
if (fabs(diffsq) > (tol*rabsq*2)) { |
508 |
> |
rab[0] = oldPos[ax] - oldPos[bx]; |
509 |
> |
rab[1] = oldPos[ay] - oldPos[by]; |
510 |
> |
rab[2] = oldPos[az] - oldPos[bz]; |
511 |
|
|
512 |
< |
rpab = rxab * pxab + ryab * pyab + rzab * pzab; |
512 |
> |
info->wrapVector( rab ); |
513 |
> |
|
514 |
> |
rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
515 |
> |
|
516 |
|
rpabsq = rpab * rpab; |
517 |
|
|
518 |
|
|
519 |
|
if (rpabsq < (rabsq * -diffsq)){ |
520 |
+ |
|
521 |
|
#ifdef IS_MPI |
522 |
|
a = atoms[a]->getGlobalIndex(); |
523 |
|
b = atoms[b]->getGlobalIndex(); |
524 |
|
#endif //is_mpi |
525 |
|
sprintf( painCave.errMsg, |
526 |
< |
"Constraint failure in constrainA at atom %d and %d\n.", |
526 |
> |
"Constraint failure in constrainA at atom %d and %d.\n", |
527 |
|
a, b ); |
528 |
|
painCave.isFatal = 1; |
529 |
|
simError(); |
531 |
|
|
532 |
|
rma = 1.0 / atoms[a]->getMass(); |
533 |
|
rmb = 1.0 / atoms[b]->getMass(); |
534 |
< |
|
534 |
> |
|
535 |
|
gab = diffsq / ( 2.0 * ( rma + rmb ) * rpab ); |
499 |
– |
dx = rxab * gab; |
500 |
– |
dy = ryab * gab; |
501 |
– |
dz = rzab * gab; |
536 |
|
|
537 |
< |
pos[3*a+0] += rma * dx; |
538 |
< |
pos[3*a+1] += rma * dy; |
539 |
< |
pos[3*a+2] += rma * dz; |
537 |
> |
dx = rab[0] * gab; |
538 |
> |
dy = rab[1] * gab; |
539 |
> |
dz = rab[2] * gab; |
540 |
|
|
541 |
< |
pos[3*b+0] -= rmb * dx; |
542 |
< |
pos[3*b+1] -= rmb * dy; |
543 |
< |
pos[3*b+2] -= rmb * dz; |
541 |
> |
pos[ax] += rma * dx; |
542 |
> |
pos[ay] += rma * dy; |
543 |
> |
pos[az] += rma * dz; |
544 |
|
|
545 |
+ |
pos[bx] -= rmb * dx; |
546 |
+ |
pos[by] -= rmb * dy; |
547 |
+ |
pos[bz] -= rmb * dz; |
548 |
+ |
|
549 |
|
dx = dx / dt; |
550 |
|
dy = dy / dt; |
551 |
|
dz = dz / dt; |
552 |
|
|
553 |
< |
vel[3*a+0] += rma * dx; |
554 |
< |
vel[3*a+1] += rma * dy; |
555 |
< |
vel[3*a+2] += rma * dz; |
553 |
> |
vel[ax] += rma * dx; |
554 |
> |
vel[ay] += rma * dy; |
555 |
> |
vel[az] += rma * dz; |
556 |
|
|
557 |
< |
vel[3*b+0] -= rmb * dx; |
558 |
< |
vel[3*b+1] -= rmb * dy; |
559 |
< |
vel[3*b+2] -= rmb * dz; |
557 |
> |
vel[bx] -= rmb * dx; |
558 |
> |
vel[by] -= rmb * dy; |
559 |
> |
vel[bz] -= rmb * dz; |
560 |
|
|
561 |
|
moving[a] = 1; |
562 |
|
moving[b] = 1; |
576 |
|
|
577 |
|
if( !done ){ |
578 |
|
|
579 |
< |
sprintf( painCae.errMsg, |
579 |
> |
sprintf( painCave.errMsg, |
580 |
|
"Constraint failure in constrainA, too many iterations: %d\n", |
581 |
< |
iterations ); |
581 |
> |
iteration ); |
582 |
|
painCave.isFatal = 1; |
583 |
|
simError(); |
584 |
|
} |
590 |
|
int i,j,k; |
591 |
|
int done; |
592 |
|
double vxab, vyab, vzab; |
593 |
< |
double rxab, ryab, rzab; |
594 |
< |
int a, b; |
593 |
> |
double rab[3]; |
594 |
> |
int a, b, ax, ay, az, bx, by, bz; |
595 |
|
double rma, rmb; |
596 |
|
double dx, dy, dz; |
597 |
|
double rabsq, pabsq, rvab; |
599 |
|
double gab; |
600 |
|
int iteration; |
601 |
|
|
602 |
< |
for(i=0; i<nAtom; i++){ |
602 |
> |
for(i=0; i<nAtoms; i++){ |
603 |
|
moving[i] = 0; |
604 |
|
moved[i] = 1; |
605 |
|
} |
606 |
|
|
607 |
|
done = 0; |
608 |
+ |
iteration = 0; |
609 |
|
while( !done && (iteration < maxIteration ) ){ |
610 |
|
|
611 |
+ |
done = 1; |
612 |
+ |
|
613 |
|
for(i=0; i<nConstrained; i++){ |
614 |
|
|
615 |
|
a = constrainedA[i]; |
616 |
|
b = constrainedB[i]; |
617 |
|
|
618 |
+ |
ax = (a*3) + 0; |
619 |
+ |
ay = (a*3) + 1; |
620 |
+ |
az = (a*3) + 2; |
621 |
+ |
|
622 |
+ |
bx = (b*3) + 0; |
623 |
+ |
by = (b*3) + 1; |
624 |
+ |
bz = (b*3) + 2; |
625 |
+ |
|
626 |
|
if( moved[a] || moved[b] ){ |
627 |
|
|
628 |
< |
vxab = vel[3*a+0] - vel[3*b+0]; |
629 |
< |
vyab = vel[3*a+1] - vel[3*b+1]; |
630 |
< |
vzab = vel[3*a+2] - vel[3*b+2]; |
628 |
> |
vxab = vel[ax] - vel[bx]; |
629 |
> |
vyab = vel[ay] - vel[by]; |
630 |
> |
vzab = vel[az] - vel[bz]; |
631 |
|
|
632 |
< |
rxab = pos[3*a+0] - pos[3*b+0];q |
633 |
< |
ryab = pos[3*a+1] - pos[3*b+1]; |
634 |
< |
rzab = pos[3*a+2] - pos[3*b+2]; |
632 |
> |
rab[0] = pos[ax] - pos[bx]; |
633 |
> |
rab[1] = pos[ay] - pos[by]; |
634 |
> |
rab[2] = pos[az] - pos[bz]; |
635 |
|
|
636 |
< |
rxab = rxab - info->box_x * copysign(1, rxab) |
637 |
< |
* int(rxab / info->box_x + 0.5); |
589 |
< |
ryab = ryab - info->box_y * copysign(1, ryab) |
590 |
< |
* int(ryab / info->box_y + 0.5); |
591 |
< |
rzab = rzab - info->box_z * copysign(1, rzab) |
592 |
< |
* int(rzab / info->box_z + 0.5); |
593 |
< |
|
636 |
> |
info->wrapVector( rab ); |
637 |
> |
|
638 |
|
rma = 1.0 / atoms[a]->getMass(); |
639 |
|
rmb = 1.0 / atoms[b]->getMass(); |
640 |
|
|
641 |
< |
rvab = rxab * vxab + ryab * vyab + rzab * vzab; |
641 |
> |
rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab; |
642 |
|
|
643 |
< |
gab = -rvab / ( ( rma + rmb ) * constraintsDsqr[i] ); |
643 |
> |
gab = -rvab / ( ( rma + rmb ) * constrainedDsqr[i] ); |
644 |
|
|
645 |
|
if (fabs(gab) > tol) { |
646 |
|
|
647 |
< |
dx = rxab * gab; |
648 |
< |
dy = ryab * gab; |
649 |
< |
dz = rzab * gab; |
647 |
> |
dx = rab[0] * gab; |
648 |
> |
dy = rab[1] * gab; |
649 |
> |
dz = rab[2] * gab; |
650 |
|
|
651 |
< |
vel[3*a+0] += rma * dx; |
652 |
< |
vel[3*a+1] += rma * dy; |
653 |
< |
vel[3*a+2] += rma * dz; |
651 |
> |
vel[ax] += rma * dx; |
652 |
> |
vel[ay] += rma * dy; |
653 |
> |
vel[az] += rma * dz; |
654 |
|
|
655 |
< |
vel[3*b+0] -= rmb * dx; |
656 |
< |
vel[3*b+1] -= rmb * dy; |
657 |
< |
vel[3*b+2] -= rmb * dz; |
655 |
> |
vel[bx] -= rmb * dx; |
656 |
> |
vel[by] -= rmb * dy; |
657 |
> |
vel[bz] -= rmb * dz; |
658 |
|
|
659 |
|
moving[a] = 1; |
660 |
|
moving[b] = 1; |
674 |
|
if( !done ){ |
675 |
|
|
676 |
|
|
677 |
< |
sprintf( painCae.errMsg, |
677 |
> |
sprintf( painCave.errMsg, |
678 |
|
"Constraint failure in constrainB, too many iterations: %d\n", |
679 |
< |
iterations ); |
679 |
> |
iteration ); |
680 |
|
painCave.isFatal = 1; |
681 |
|
simError(); |
682 |
|
} |
757 |
|
// A[][] = A[][] * transpose(rot[][]) |
758 |
|
|
759 |
|
|
760 |
< |
// NOte for as yet unknown reason, we are setting the performing the |
760 |
> |
// NOte for as yet unknown reason, we are performing the |
761 |
|
// calculation as: |
762 |
|
// transpose(A[][]) = transpose(A[][]) * transpose(rot[][]) |
763 |
|
|