OOPSE/libmdtools/Integrator.cpp

#include <iostream>
#include <stdlib.h>
#include <math.h>

#ifdef IS_MPI
#include "mpiSimulation.hpp"
#include <unistd.h>
#endif //is_mpi

#ifdef PROFILE
#include "mdProfile.hpp"
#endif // profile

#include "Integrator.hpp"
#include "simError.h"


template<typename T> Integrator<T>::Integrator(SimInfo* theInfo,
                                               ForceFields* the_ff){
  info = theInfo;
  myFF = the_ff;
  isFirst = 1;

  molecules = info->molecules;
  nMols = info->n_mol;

  // give a little love back to the SimInfo object

  if (info->the_integrator != NULL){
    delete info->the_integrator;
  }

  nAtoms = info->n_atoms;

  // check for constraints

  constrainedA = NULL;
  constrainedB = NULL;
  constrainedDsqr = NULL;
  moving = NULL;
  moved = NULL;
  oldPos = NULL;

  nConstrained = 0;

  checkConstraints();
}

template<typename T> Integrator<T>::~Integrator(){
  if (nConstrained){
    delete[] constrainedA;
    delete[] constrainedB;
    delete[] constrainedDsqr;
    delete[] moving;
    delete[] moved;
    delete[] oldPos;
  }
}

template<typename T> void Integrator<T>::checkConstraints(void){
  isConstrained = 0;

  Constraint* temp_con;
  Constraint* dummy_plug;
  temp_con = new Constraint[info->n_SRI];
  nConstrained = 0;
  int constrained = 0;

  SRI** theArray;
  for (int i = 0; i < nMols; i++){
    theArray = (SRI * *) molecules[i].getMyBonds();
    for (int j = 0; j < molecules[i].getNBonds(); j++){
      constrained = theArray[j]->is_constrained();

      if (constrained){
        dummy_plug = theArray[j]->get_constraint();
        temp_con[nConstrained].set_a(dummy_plug->get_a());
        temp_con[nConstrained].set_b(dummy_plug->get_b());
        temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());

        nConstrained++;
        constrained = 0;
      }
    }

    theArray = (SRI * *) molecules[i].getMyBends();
    for (int j = 0; j < molecules[i].getNBends(); j++){
      constrained = theArray[j]->is_constrained();

      if (constrained){
        dummy_plug = theArray[j]->get_constraint();
        temp_con[nConstrained].set_a(dummy_plug->get_a());
        temp_con[nConstrained].set_b(dummy_plug->get_b());
        temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());

        nConstrained++;
        constrained = 0;
      }
    }

    theArray = (SRI * *) molecules[i].getMyTorsions();
    for (int j = 0; j < molecules[i].getNTorsions(); j++){
      constrained = theArray[j]->is_constrained();

      if (constrained){
        dummy_plug = theArray[j]->get_constraint();
        temp_con[nConstrained].set_a(dummy_plug->get_a());
        temp_con[nConstrained].set_b(dummy_plug->get_b());
        temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());

        nConstrained++;
        constrained = 0;
      }
    }
  }

  if (nConstrained > 0){
    isConstrained = 1;

    if (constrainedA != NULL)
      delete[] constrainedA;
    if (constrainedB != NULL)
      delete[] constrainedB;
    if (constrainedDsqr != NULL)
      delete[] constrainedDsqr;

    constrainedA = new int[nConstrained];
    constrainedB = new int[nConstrained];
    constrainedDsqr = new double[nConstrained];

    for (int i = 0; i < nConstrained; i++){
      constrainedA[i] = temp_con[i].get_a();
      constrainedB[i] = temp_con[i].get_b();
      constrainedDsqr[i] = temp_con[i].get_dsqr();
    }


    // save oldAtoms to check for lode balancing later on.

    oldAtoms = nAtoms;

    moving = new int[nAtoms];
    moved = new int[nAtoms];

    oldPos = new double[nAtoms * 3];
  }

  delete[] temp_con;
}


template<typename T> void Integrator<T>::integrate(void){

  double runTime = info->run_time;
  double sampleTime = info->sampleTime;
  double statusTime = info->statusTime;
  double thermalTime = info->thermalTime;
  double resetTime = info->resetTime;


  double currSample;
  double currThermal;
  double currStatus;
  double currReset;

  int calcPot, calcStress;

  tStats = new Thermo(info);
  statOut = new StatWriter(info);
  dumpOut = new DumpWriter(info);

  atoms = info->atoms;

  dt = info->dt;
  dt2 = 0.5 * dt;

  readyCheck();

  // initialize the forces before the first step

  calcForce(1, 1);

  //temp test
  tStats->getPotential();
  
  if (nConstrained){
    preMove();
    constrainA();
    calcForce(1, 1);
    constrainB();
  }
  
  if (info->setTemp){
    thermalize();
  }

  calcPot     = 0;
  calcStress  = 0;
  currSample  = sampleTime + info->getTime();
  currThermal = thermalTime+ info->getTime();
  currStatus  = statusTime + info->getTime();
  currReset   = resetTime  + info->getTime();

  dumpOut->writeDump(info->getTime());
  statOut->writeStat(info->getTime());


#ifdef IS_MPI
  strcpy(checkPointMsg, "The integrator is ready to go.");
  MPIcheckPoint();
#endif // is_mpi

  while (info->getTime() < runTime){
    if ((info->getTime() + dt) >= currStatus){
      calcPot = 1;
      calcStress = 1;
    }

#ifdef PROFILE
    startProfile( pro1 );
#endif
    
    integrateStep(calcPot, calcStress);

#ifdef PROFILE
    endProfile( pro1 );

    startProfile( pro2 );
#endif // profile

    info->incrTime(dt);

    if (info->setTemp){
      if (info->getTime() >= currThermal){
        thermalize();
        currThermal += thermalTime;
      }
    }

    if (info->getTime() >= currSample){
      dumpOut->writeDump(info->getTime());
      currSample += sampleTime;
    }

    if (info->getTime() >= currStatus){
      statOut->writeStat(info->getTime());
      calcPot = 0;
      calcStress = 0;
      currStatus += statusTime;
    }

    if (info->resetIntegrator){
      if (info->getTime() >= currReset){
        this->resetIntegrator();
        currReset += resetTime;
      }
    }
    
#ifdef PROFILE
    endProfile( pro2 );
#endif //profile

#ifdef IS_MPI
    strcpy(checkPointMsg, "successfully took a time step.");
    MPIcheckPoint();
#endif // is_mpi
  }

  delete dumpOut;
  delete statOut;
}

template<typename T> void Integrator<T>::integrateStep(int calcPot,
                                                       int calcStress){
  // Position full step, and velocity half step

#ifdef PROFILE
  startProfile(pro3);
#endif //profile

  preMove();

#ifdef PROFILE
  endProfile(pro3);

  startProfile(pro4);
#endif // profile

  moveA();

#ifdef PROFILE
  endProfile(pro4);
  
  startProfile(pro5);
#endif//profile


#ifdef IS_MPI
  strcpy(checkPointMsg, "Succesful moveA\n");
  MPIcheckPoint();
#endif // is_mpi


  // calc forces

  calcForce(calcPot, calcStress);

#ifdef IS_MPI
  strcpy(checkPointMsg, "Succesful doForces\n");
  MPIcheckPoint();
#endif // is_mpi

#ifdef PROFILE
  endProfile( pro5 );

  startProfile( pro6 );
#endif //profile

  // finish the velocity  half step

  moveB();

#ifdef PROFILE
  endProfile(pro6);
#endif // profile

#ifdef IS_MPI
  strcpy(checkPointMsg, "Succesful moveB\n");
  MPIcheckPoint();
#endif // is_mpi
}


template<typename T> void Integrator<T>::moveA(void){
  int i, j;
  DirectionalAtom* dAtom;
  double Tb[3], ji[3];
  double vel[3], pos[3], frc[3];
  double mass;

  for (i = 0; i < nAtoms; i++){
    atoms[i]->getVel(vel);
    atoms[i]->getPos(pos);
    atoms[i]->getFrc(frc);

    mass = atoms[i]->getMass();

    for (j = 0; j < 3; j++){
      // velocity half step
      vel[j] += (dt2 * frc[j] / mass) * eConvert;
      // position whole step
      pos[j] += dt * vel[j];
    }

    atoms[i]->setVel(vel);
    atoms[i]->setPos(pos);

    if (atoms[i]->isDirectional()){
      dAtom = (DirectionalAtom *) atoms[i];

      // get and convert the torque to body frame

      dAtom->getTrq(Tb);
      dAtom->lab2Body(Tb);

      // get the angular momentum, and propagate a half step

      dAtom->getJ(ji);

      for (j = 0; j < 3; j++)
        ji[j] += (dt2 * Tb[j]) * eConvert;

      this->rotationPropagation( dAtom, ji );

      dAtom->setJ(ji);
    }
  }

  if (nConstrained){
    constrainA();
  }
}


template<typename T> void Integrator<T>::moveB(void){
  int i, j;
  DirectionalAtom* dAtom;
  double Tb[3], ji[3];
  double vel[3], frc[3];
  double mass;

  for (i = 0; i < nAtoms; i++){
    atoms[i]->getVel(vel);
    atoms[i]->getFrc(frc);

    mass = atoms[i]->getMass();

    // velocity half step
    for (j = 0; j < 3; j++)
      vel[j] += (dt2 * frc[j] / mass) * eConvert;

    atoms[i]->setVel(vel);

    if (atoms[i]->isDirectional()){
      dAtom = (DirectionalAtom *) atoms[i];

      // get and convert the torque to body frame

      dAtom->getTrq(Tb);
      dAtom->lab2Body(Tb);

      // get the angular momentum, and propagate a half step

      dAtom->getJ(ji);

      for (j = 0; j < 3; j++)
        ji[j] += (dt2 * Tb[j]) * eConvert;


      dAtom->setJ(ji);
    }
  }

  if (nConstrained){
    constrainB();
  }
}

template<typename T> void Integrator<T>::preMove(void){
  int i, j;
  double pos[3];

  if (nConstrained){
    for (i = 0; i < nAtoms; i++){
      atoms[i]->getPos(pos);

      for (j = 0; j < 3; j++){
        oldPos[3 * i + j] = pos[j];
      }
    }
  }
}

template<typename T> void Integrator<T>::constrainA(){
  int i, j;
  int done;
  double posA[3], posB[3];
  double velA[3], velB[3];
  double pab[3];
  double rab[3];
  int a, b, ax, ay, az, bx, by, bz;
  double rma, rmb;
  double dx, dy, dz;
  double rpab;
  double rabsq, pabsq, rpabsq;
  double diffsq;
  double gab;
  int iteration;

  for (i = 0; i < nAtoms; i++){
    moving[i] = 0;
    moved[i] = 1;
  }

  iteration = 0;
  done = 0;
  while (!done && (iteration < maxIteration)){
    done = 1;
    for (i = 0; i < nConstrained; i++){
      a = constrainedA[i];
      b = constrainedB[i];

      ax = (a * 3) + 0;
      ay = (a * 3) + 1;
      az = (a * 3) + 2;

      bx = (b * 3) + 0;
      by = (b * 3) + 1;
      bz = (b * 3) + 2;

      if (moved[a] || moved[b]){
        atoms[a]->getPos(posA);
        atoms[b]->getPos(posB);

        for (j = 0; j < 3; j++)
          pab[j] = posA[j] - posB[j];

        //periodic boundary condition

        info->wrapVector(pab);

        pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2];

        rabsq = constrainedDsqr[i];
        diffsq = rabsq - pabsq;

        // the original rattle code from alan tidesley
        if (fabs(diffsq) > (tol * rabsq * 2)){
          rab[0] = oldPos[ax] - oldPos[bx];
          rab[1] = oldPos[ay] - oldPos[by];
          rab[2] = oldPos[az] - oldPos[bz];

          info->wrapVector(rab);

          rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2];

          rpabsq = rpab * rpab;


          if (rpabsq < (rabsq * -diffsq)){
#ifdef IS_MPI
            a = atoms[a]->getGlobalIndex();
            b = atoms[b]->getGlobalIndex();
#endif //is_mpi
            sprintf(painCave.errMsg,
                    "Constraint failure in constrainA at atom %d and %d.\n", a,
                    b);
            painCave.isFatal = 1;
            simError();
          }

          rma = 1.0 / atoms[a]->getMass();
          rmb = 1.0 / atoms[b]->getMass();

          gab = diffsq / (2.0 * (rma + rmb) * rpab);

          dx = rab[0] * gab;
          dy = rab[1] * gab;
          dz = rab[2] * gab;

          posA[0] += rma * dx;
          posA[1] += rma * dy;
          posA[2] += rma * dz;

          atoms[a]->setPos(posA);

          posB[0] -= rmb * dx;
          posB[1] -= rmb * dy;
          posB[2] -= rmb * dz;

          atoms[b]->setPos(posB);

          dx = dx / dt;
          dy = dy / dt;
          dz = dz / dt;

          atoms[a]->getVel(velA);

          velA[0] += rma * dx;
          velA[1] += rma * dy;
          velA[2] += rma * dz;

          atoms[a]->setVel(velA);

          atoms[b]->getVel(velB);

          velB[0] -= rmb * dx;
          velB[1] -= rmb * dy;
          velB[2] -= rmb * dz;

          atoms[b]->setVel(velB);

          moving[a] = 1;
          moving[b] = 1;
          done = 0;
        }
      }
    }

    for (i = 0; i < nAtoms; i++){
      moved[i] = moving[i];
      moving[i] = 0;
    }

    iteration++;
  }

  if (!done){
    sprintf(painCave.errMsg,
            "Constraint failure in constrainA, too many iterations: %d\n",
            iteration);
    painCave.isFatal = 1;
    simError();
  }

}

template<typename T> void Integrator<T>::constrainB(void){
  int i, j;
  int done;
  double posA[3], posB[3];
  double velA[3], velB[3];
  double vxab, vyab, vzab;
  double rab[3];
  int a, b, ax, ay, az, bx, by, bz;
  double rma, rmb;
  double dx, dy, dz;
  double rvab;
  double gab;
  int iteration;

  for (i = 0; i < nAtoms; i++){
    moving[i] = 0;
    moved[i] = 1;
  }

  done = 0;
  iteration = 0;
  while (!done && (iteration < maxIteration)){
    done = 1;

    for (i = 0; i < nConstrained; i++){
      a = constrainedA[i];
      b = constrainedB[i];

      ax = (a * 3) + 0;
      ay = (a * 3) + 1;
      az = (a * 3) + 2;

      bx = (b * 3) + 0;
      by = (b * 3) + 1;
      bz = (b * 3) + 2;

      if (moved[a] || moved[b]){
        atoms[a]->getVel(velA);
        atoms[b]->getVel(velB);

        vxab = velA[0] - velB[0];
        vyab = velA[1] - velB[1];
        vzab = velA[2] - velB[2];

        atoms[a]->getPos(posA);
        atoms[b]->getPos(posB);

        for (j = 0; j < 3; j++)
          rab[j] = posA[j] - posB[j];

        info->wrapVector(rab);

        rma = 1.0 / atoms[a]->getMass();
        rmb = 1.0 / atoms[b]->getMass();

        rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab;

        gab = -rvab / ((rma + rmb) * constrainedDsqr[i]);

        if (fabs(gab) > tol){
          dx = rab[0] * gab;
          dy = rab[1] * gab;
          dz = rab[2] * gab;

          velA[0] += rma * dx;
          velA[1] += rma * dy;
          velA[2] += rma * dz;

          atoms[a]->setVel(velA);

          velB[0] -= rmb * dx;
          velB[1] -= rmb * dy;
          velB[2] -= rmb * dz;

          atoms[b]->setVel(velB);

          moving[a] = 1;
          moving[b] = 1;
          done = 0;
        }
      }
    }

    for (i = 0; i < nAtoms; i++){
      moved[i] = moving[i];
      moving[i] = 0;
    }

    iteration++;
  }

  if (!done){
    sprintf(painCave.errMsg,
            "Constraint failure in constrainB, too many iterations: %d\n",
            iteration);
    painCave.isFatal = 1;
    simError();
  }
}

template<typename T> void Integrator<T>::rotationPropagation
( DirectionalAtom* dAtom, double ji[3] ){

  double angle;
  double A[3][3], I[3][3];

  // use the angular velocities to propagate the rotation matrix a
  // full time step

  dAtom->getA(A);
  dAtom->getI(I);

  // rotate about the x-axis
  angle = dt2 * ji[0] / I[0][0];
  this->rotate( 1, 2, angle, ji, A );

  // rotate about the y-axis
  angle = dt2 * ji[1] / I[1][1];
  this->rotate( 2, 0, angle, ji, A );

  // rotate about the z-axis
  angle = dt * ji[2] / I[2][2];
  this->rotate( 0, 1, angle, ji, A);

  // rotate about the y-axis
  angle = dt2 * ji[1] / I[1][1];
  this->rotate( 2, 0, angle, ji, A );

  // rotate about the x-axis
  angle = dt2 * ji[0] / I[0][0];
  this->rotate( 1, 2, angle, ji, A );

  dAtom->setA( A  );
}

template<typename T> void Integrator<T>::rotate(int axes1, int axes2,
                                                double angle, double ji[3],
                                                double A[3][3]){
  int i, j, k;
  double sinAngle;
  double cosAngle;
  double angleSqr;
  double angleSqrOver4;
  double top, bottom;
  double rot[3][3];
  double tempA[3][3];
  double tempJ[3];

  // initialize the tempA

  for (i = 0; i < 3; i++){
    for (j = 0; j < 3; j++){
      tempA[j][i] = A[i][j];
    }
  }

  // initialize the tempJ

  for (i = 0; i < 3; i++)
    tempJ[i] = ji[i];

  // initalize rot as a unit matrix

  rot[0][0] = 1.0;
  rot[0][1] = 0.0;
  rot[0][2] = 0.0;

  rot[1][0] = 0.0;
  rot[1][1] = 1.0;
  rot[1][2] = 0.0;

  rot[2][0] = 0.0;
  rot[2][1] = 0.0;
  rot[2][2] = 1.0;

  // use a small angle aproximation for sin and cosine

  angleSqr = angle * angle;
  angleSqrOver4 = angleSqr / 4.0;
  top = 1.0 - angleSqrOver4;
  bottom = 1.0 + angleSqrOver4;

  cosAngle = top / bottom;
  sinAngle = angle / bottom;

  rot[axes1][axes1] = cosAngle;
  rot[axes2][axes2] = cosAngle;

  rot[axes1][axes2] = sinAngle;
  rot[axes2][axes1] = -sinAngle;

  // rotate the momentum acoording to: ji[] = rot[][] * ji[]

  for (i = 0; i < 3; i++){
    ji[i] = 0.0;
    for (k = 0; k < 3; k++){
      ji[i] += rot[i][k] * tempJ[k];
    }
  }

  // rotate the Rotation matrix acording to:
  //            A[][] = A[][] * transpose(rot[][])


  // NOte for as yet unknown reason, we are performing the
  // calculation as:
  //                transpose(A[][]) = transpose(A[][]) * transpose(rot[][])

  for (i = 0; i < 3; i++){
    for (j = 0; j < 3; j++){
      A[j][i] = 0.0;
      for (k = 0; k < 3; k++){
        A[j][i] += tempA[i][k] * rot[j][k];
      }
    }
  }
}

template<typename T> void Integrator<T>::calcForce(int calcPot, int calcStress){
  myFF->doForces(calcPot, calcStress);
}

template<typename T> void Integrator<T>::thermalize(){
  tStats->velocitize();
}

template<typename T> double Integrator<T>::getConservedQuantity(void){
  return tStats->getTotalE();
}
template<typename T> string Integrator<T>::getAdditionalParameters(void){
  //By default, return a null string
  //The reason we use string instead of char* is that if we use char*, we will
  //return a pointer point to local variable which might cause problem
  return string();
}
Revision:	1035
Committed:	Fri Feb 6 21:37:59 2004 UTC (20 years, 5 months ago) by tim
File size:	17368 byte(s)
Log Message:	Single version of energy minimization for argon is working, need to add constraint
#	User	Rev	Content
1	mmeineke	558	#include <iostream>
2	gezelter	829	#include <stdlib.h>
3			#include <math.h>
4	mmeineke	558
5			#ifdef IS_MPI
6			#include "mpiSimulation.hpp"
7			#include <unistd.h>
8			#endif //is_mpi
9
10	chuckv	892	#ifdef PROFILE
11			#include "mdProfile.hpp"
12			#endif // profile
13
14	mmeineke	558	#include "Integrator.hpp"
15			#include "simError.h"
16
17
18	tim	725	template<typename T> Integrator<T>::Integrator(SimInfo* theInfo,
19			ForceFields* the_ff){
20	mmeineke	558	info = theInfo;
21			myFF = the_ff;
22			isFirst = 1;
23
24			molecules = info->molecules;
25			nMols = info->n_mol;
26
27			// give a little love back to the SimInfo object
28	tim	725
29			if (info->the_integrator != NULL){
30			delete info->the_integrator;
31			}
32	tim	837
33	mmeineke	558	nAtoms = info->n_atoms;
34
35			// check for constraints
36	tim	725
37			constrainedA = NULL;
38			constrainedB = NULL;
39	mmeineke	558	constrainedDsqr = NULL;
40	tim	725	moving = NULL;
41			moved = NULL;
42			oldPos = NULL;
43
44	mmeineke	558	nConstrained = 0;
45
46			checkConstraints();
47			}
48
49	tim	725	template<typename T> Integrator<T>::~Integrator(){
50			if (nConstrained){
51	mmeineke	558	delete[] constrainedA;
52			delete[] constrainedB;
53			delete[] constrainedDsqr;
54			delete[] moving;
55			delete[] moved;
56	mmeineke	561	delete[] oldPos;
57	mmeineke	558	}
58			}
59
60	tim	725	template<typename T> void Integrator<T>::checkConstraints(void){
61	mmeineke	558	isConstrained = 0;
62
63	tim	725	Constraint* temp_con;
64			Constraint* dummy_plug;
65	mmeineke	558	temp_con = new Constraint[info->n_SRI];
66			nConstrained = 0;
67			int constrained = 0;
68	tim	725
69	mmeineke	558	SRI** theArray;
70	tim	725	for (int i = 0; i < nMols; i++){
71			theArray = (SRI * *) molecules[i].getMyBonds();
72			for (int j = 0; j < molecules[i].getNBonds(); j++){
73	mmeineke	558	constrained = theArray[j]->is_constrained();
74	mmeineke	594
75	tim	725	if (constrained){
76			dummy_plug = theArray[j]->get_constraint();
77			temp_con[nConstrained].set_a(dummy_plug->get_a());
78			temp_con[nConstrained].set_b(dummy_plug->get_b());
79			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
80	mmeineke	594
81	tim	725	nConstrained++;
82			constrained = 0;
83			}
84	mmeineke	558	}
85
86	tim	725	theArray = (SRI * *) molecules[i].getMyBends();
87			for (int j = 0; j < molecules[i].getNBends(); j++){
88	mmeineke	558	constrained = theArray[j]->is_constrained();
89	tim	725
90			if (constrained){
91			dummy_plug = theArray[j]->get_constraint();
92			temp_con[nConstrained].set_a(dummy_plug->get_a());
93			temp_con[nConstrained].set_b(dummy_plug->get_b());
94			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
95
96			nConstrained++;
97			constrained = 0;
98	mmeineke	558	}
99			}
100
101	tim	725	theArray = (SRI * *) molecules[i].getMyTorsions();
102			for (int j = 0; j < molecules[i].getNTorsions(); j++){
103	mmeineke	558	constrained = theArray[j]->is_constrained();
104	tim	725
105			if (constrained){
106			dummy_plug = theArray[j]->get_constraint();
107			temp_con[nConstrained].set_a(dummy_plug->get_a());
108			temp_con[nConstrained].set_b(dummy_plug->get_b());
109			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
110
111			nConstrained++;
112			constrained = 0;
113	mmeineke	558	}
114			}
115			}
116
117	tim	725	if (nConstrained > 0){
118	mmeineke	558	isConstrained = 1;
119
120	tim	725	if (constrainedA != NULL)
121			delete[] constrainedA;
122			if (constrainedB != NULL)
123			delete[] constrainedB;
124			if (constrainedDsqr != NULL)
125			delete[] constrainedDsqr;
126	mmeineke	558
127	tim	725	constrainedA = new int[nConstrained];
128			constrainedB = new int[nConstrained];
129	mmeineke	558	constrainedDsqr = new double[nConstrained];
130	tim	725
131			for (int i = 0; i < nConstrained; i++){
132	mmeineke	558	constrainedA[i] = temp_con[i].get_a();
133			constrainedB[i] = temp_con[i].get_b();
134			constrainedDsqr[i] = temp_con[i].get_dsqr();
135			}
136
137	tim	725
138	chrisfen	999	// save oldAtoms to check for lode balancing later on.
139	tim	725
140	mmeineke	558	oldAtoms = nAtoms;
141	tim	725
142	mmeineke	558	moving = new int[nAtoms];
143	tim	725	moved = new int[nAtoms];
144	mmeineke	558
145	tim	725	oldPos = new double[nAtoms * 3];
146	mmeineke	558	}
147	tim	725
148	mmeineke	558	delete[] temp_con;
149			}
150
151
152	tim	725	template<typename T> void Integrator<T>::integrate(void){
153	mmeineke	558
154	tim	725	double runTime = info->run_time;
155			double sampleTime = info->sampleTime;
156			double statusTime = info->statusTime;
157	mmeineke	558	double thermalTime = info->thermalTime;
158	mmeineke	746	double resetTime = info->resetTime;
159	mmeineke	558
160	mmeineke	746
161	mmeineke	558	double currSample;
162			double currThermal;
163			double currStatus;
164	mmeineke	746	double currReset;
165	tim	837
166	mmeineke	558	int calcPot, calcStress;
167
168	tim	725	tStats = new Thermo(info);
169			statOut = new StatWriter(info);
170			dumpOut = new DumpWriter(info);
171	mmeineke	558
172	mmeineke	561	atoms = info->atoms;
173
174			dt = info->dt;
175	mmeineke	558	dt2 = 0.5 * dt;
176
177	mmeineke	784	readyCheck();
178
179	mmeineke	558	// initialize the forces before the first step
180
181	tim	677	calcForce(1, 1);
182	tim	781
183	tim	1035	//temp test
184			tStats->getPotential();
185
186	tim	781	if (nConstrained){
187			preMove();
188			constrainA();
189	tim	837	calcForce(1, 1);
190	tim	781	constrainB();
191			}
192	mmeineke	843
193	tim	725	if (info->setTemp){
194	tim	677	thermalize();
195	mmeineke	558	}
196	tim	725
197	mmeineke	558	calcPot = 0;
198			calcStress = 0;
199	mmeineke	711	currSample = sampleTime + info->getTime();
200			currThermal = thermalTime+ info->getTime();
201			currStatus = statusTime + info->getTime();
202	mmeineke	746	currReset = resetTime + info->getTime();
203	mmeineke	558
204	tim	725	dumpOut->writeDump(info->getTime());
205			statOut->writeStat(info->getTime());
206	mmeineke	559
207
208			#ifdef IS_MPI
209	tim	725	strcpy(checkPointMsg, "The integrator is ready to go.");
210	mmeineke	559	MPIcheckPoint();
211			#endif // is_mpi
212
213	tim	725	while (info->getTime() < runTime){
214			if ((info->getTime() + dt) >= currStatus){
215	mmeineke	558	calcPot = 1;
216			calcStress = 1;
217			}
218	mmeineke	561
219	chuckv	892	#ifdef PROFILE
220			startProfile( pro1 );
221			#endif
222
223	tim	725	integrateStep(calcPot, calcStress);
224
225	chuckv	892	#ifdef PROFILE
226			endProfile( pro1 );
227
228			startProfile( pro2 );
229			#endif // profile
230
231	mmeineke	643	info->incrTime(dt);
232	mmeineke	558
233	tim	725	if (info->setTemp){
234			if (info->getTime() >= currThermal){
235			thermalize();
236			currThermal += thermalTime;
237	mmeineke	558	}
238			}
239
240	tim	725	if (info->getTime() >= currSample){
241			dumpOut->writeDump(info->getTime());
242	mmeineke	558	currSample += sampleTime;
243			}
244
245	tim	725	if (info->getTime() >= currStatus){
246	tim	837	statOut->writeStat(info->getTime());
247			calcPot = 0;
248	mmeineke	558	calcStress = 0;
249			currStatus += statusTime;
250	tim	837	}
251	mmeineke	559
252	mmeineke	746	if (info->resetIntegrator){
253			if (info->getTime() >= currReset){
254			this->resetIntegrator();
255			currReset += resetTime;
256			}
257			}
258	chuckv	892
259			#ifdef PROFILE
260			endProfile( pro2 );
261			#endif //profile
262	mmeineke	746
263	mmeineke	559	#ifdef IS_MPI
264	tim	725	strcpy(checkPointMsg, "successfully took a time step.");
265	mmeineke	559	MPIcheckPoint();
266			#endif // is_mpi
267	mmeineke	558	}
268
269	mmeineke	561	delete dumpOut;
270			delete statOut;
271	mmeineke	558	}
272
273	tim	725	template<typename T> void Integrator<T>::integrateStep(int calcPot,
274			int calcStress){
275	mmeineke	558	// Position full step, and velocity half step
276	chuckv	892
277			#ifdef PROFILE
278			startProfile(pro3);
279			#endif //profile
280
281	tim	725	preMove();
282	mmeineke	558
283	chuckv	892	#ifdef PROFILE
284			endProfile(pro3);
285
286			startProfile(pro4);
287			#endif // profile
288
289	mmeineke	558	moveA();
290
291	chuckv	892	#ifdef PROFILE
292			endProfile(pro4);
293
294			startProfile(pro5);
295			#endif//profile
296	tim	725
297
298	mmeineke	614	#ifdef IS_MPI
299	tim	725	strcpy(checkPointMsg, "Succesful moveA\n");
300	mmeineke	614	MPIcheckPoint();
301			#endif // is_mpi
302
303	tim	725
304	mmeineke	558	// calc forces
305
306	tim	725	calcForce(calcPot, calcStress);
307	mmeineke	558
308	mmeineke	614	#ifdef IS_MPI
309	tim	725	strcpy(checkPointMsg, "Succesful doForces\n");
310	mmeineke	614	MPIcheckPoint();
311			#endif // is_mpi
312
313	chuckv	892	#ifdef PROFILE
314			endProfile( pro5 );
315	tim	725
316	chuckv	892	startProfile( pro6 );
317			#endif //profile
318
319	mmeineke	558	// finish the velocity half step
320	tim	725
321	mmeineke	558	moveB();
322	tim	725
323	chuckv	892	#ifdef PROFILE
324			endProfile(pro6);
325			#endif // profile
326	tim	725
327	mmeineke	614	#ifdef IS_MPI
328	tim	725	strcpy(checkPointMsg, "Succesful moveB\n");
329	mmeineke	614	MPIcheckPoint();
330			#endif // is_mpi
331	mmeineke	558	}
332
333
334	tim	725	template<typename T> void Integrator<T>::moveA(void){
335	gezelter	600	int i, j;
336	mmeineke	558	DirectionalAtom* dAtom;
337	gezelter	600	double Tb[3], ji[3];
338			double vel[3], pos[3], frc[3];
339			double mass;
340	mmeineke	558
341	tim	725	for (i = 0; i < nAtoms; i++){
342			atoms[i]->getVel(vel);
343			atoms[i]->getPos(pos);
344			atoms[i]->getFrc(frc);
345	mmeineke	567
346	gezelter	600	mass = atoms[i]->getMass();
347	mmeineke	594
348	tim	725	for (j = 0; j < 3; j++){
349	gezelter	600	// velocity half step
350	tim	725	vel[j] += (dt2 * frc[j] / mass) * eConvert;
351	gezelter	600	// position whole step
352			pos[j] += dt * vel[j];
353			}
354	mmeineke	594
355	tim	725	atoms[i]->setVel(vel);
356			atoms[i]->setPos(pos);
357	gezelter	600
358	tim	725	if (atoms[i]->isDirectional()){
359			dAtom = (DirectionalAtom *) atoms[i];
360	mmeineke	558
361			// get and convert the torque to body frame
362	mmeineke	597
363	tim	725	dAtom->getTrq(Tb);
364			dAtom->lab2Body(Tb);
365
366	mmeineke	558	// get the angular momentum, and propagate a half step
367	gezelter	600
368	tim	725	dAtom->getJ(ji);
369	gezelter	600
370	tim	725	for (j = 0; j < 3; j++)
371	gezelter	600	ji[j] += (dt2 * Tb[j]) * eConvert;
372	tim	725
373	mmeineke	778	this->rotationPropagation( dAtom, ji );
374	gezelter	600
375	tim	725	dAtom->setJ(ji);
376			}
377	mmeineke	558	}
378	mmeineke	768
379			if (nConstrained){
380			constrainA();
381			}
382	mmeineke	558	}
383
384
385	tim	725	template<typename T> void Integrator<T>::moveB(void){
386	gezelter	600	int i, j;
387	mmeineke	558	DirectionalAtom* dAtom;
388	gezelter	600	double Tb[3], ji[3];
389			double vel[3], frc[3];
390			double mass;
391	mmeineke	558
392	tim	725	for (i = 0; i < nAtoms; i++){
393			atoms[i]->getVel(vel);
394			atoms[i]->getFrc(frc);
395	mmeineke	558
396	gezelter	600	mass = atoms[i]->getMass();
397
398	mmeineke	558	// velocity half step
399	tim	725	for (j = 0; j < 3; j++)
400			vel[j] += (dt2 * frc[j] / mass) * eConvert;
401	gezelter	600
402	tim	725	atoms[i]->setVel(vel);
403	mmeineke	597
404	tim	725	if (atoms[i]->isDirectional()){
405			dAtom = (DirectionalAtom *) atoms[i];
406
407	tim	837	// get and convert the torque to body frame
408	gezelter	600
409	tim	725	dAtom->getTrq(Tb);
410			dAtom->lab2Body(Tb);
411	gezelter	600
412			// get the angular momentum, and propagate a half step
413
414	tim	725	dAtom->getJ(ji);
415	gezelter	600
416	tim	725	for (j = 0; j < 3; j++)
417	gezelter	600	ji[j] += (dt2 * Tb[j]) * eConvert;
418	mmeineke	597
419	tim	725
420			dAtom->setJ(ji);
421	mmeineke	558	}
422			}
423	mmeineke	768
424			if (nConstrained){
425			constrainB();
426			}
427	mmeineke	558	}
428
429	tim	725	template<typename T> void Integrator<T>::preMove(void){
430	gezelter	600	int i, j;
431			double pos[3];
432	mmeineke	558
433	tim	725	if (nConstrained){
434			for (i = 0; i < nAtoms; i++){
435			atoms[i]->getPos(pos);
436	mmeineke	561
437	tim	725	for (j = 0; j < 3; j++){
438			oldPos[3 * i + j] = pos[j];
439	gezelter	600	}
440			}
441	tim	725	}
442	gezelter	600	}
443
444	tim	645	template<typename T> void Integrator<T>::constrainA(){
445	mmeineke	787	int i, j;
446	mmeineke	558	int done;
447	gezelter	600	double posA[3], posB[3];
448			double velA[3], velB[3];
449	mmeineke	572	double pab[3];
450			double rab[3];
451	mmeineke	563	int a, b, ax, ay, az, bx, by, bz;
452	mmeineke	558	double rma, rmb;
453			double dx, dy, dz;
454	mmeineke	561	double rpab;
455	mmeineke	558	double rabsq, pabsq, rpabsq;
456			double diffsq;
457			double gab;
458			int iteration;
459
460	tim	725	for (i = 0; i < nAtoms; i++){
461	mmeineke	558	moving[i] = 0;
462	tim	725	moved[i] = 1;
463	mmeineke	558	}
464	mmeineke	567
465	mmeineke	558	iteration = 0;
466			done = 0;
467	tim	725	while (!done && (iteration < maxIteration)){
468	mmeineke	558	done = 1;
469	tim	725	for (i = 0; i < nConstrained; i++){
470	mmeineke	558	a = constrainedA[i];
471			b = constrainedB[i];
472	mmeineke	563
473	tim	725	ax = (a * 3) + 0;
474			ay = (a * 3) + 1;
475			az = (a * 3) + 2;
476	mmeineke	563
477	tim	725	bx = (b * 3) + 0;
478			by = (b * 3) + 1;
479			bz = (b * 3) + 2;
480
481			if (moved[a] \|\| moved[b]){
482			atoms[a]->getPos(posA);
483			atoms[b]->getPos(posB);
484
485			for (j = 0; j < 3; j++)
486	gezelter	600	pab[j] = posA[j] - posB[j];
487	mmeineke	567
488	tim	725	//periodic boundary condition
489	mmeineke	567
490	tim	725	info->wrapVector(pab);
491	mmeineke	572
492	tim	725	pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2];
493	mmeineke	558
494	tim	725	rabsq = constrainedDsqr[i];
495			diffsq = rabsq - pabsq;
496	mmeineke	567
497	tim	725	// the original rattle code from alan tidesley
498			if (fabs(diffsq) > (tol * rabsq * 2)){
499			rab[0] = oldPos[ax] - oldPos[bx];
500			rab[1] = oldPos[ay] - oldPos[by];
501			rab[2] = oldPos[az] - oldPos[bz];
502	mmeineke	558
503	tim	725	info->wrapVector(rab);
504	mmeineke	567
505	tim	725	rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2];
506	mmeineke	558
507	tim	725	rpabsq = rpab * rpab;
508	mmeineke	558
509	mmeineke	563
510	tim	725	if (rpabsq < (rabsq * -diffsq)){
511	mmeineke	558	#ifdef IS_MPI
512	tim	725	a = atoms[a]->getGlobalIndex();
513			b = atoms[b]->getGlobalIndex();
514	mmeineke	558	#endif //is_mpi
515	tim	725	sprintf(painCave.errMsg,
516			"Constraint failure in constrainA at atom %d and %d.\n", a,
517			b);
518			painCave.isFatal = 1;
519			simError();
520			}
521	mmeineke	558
522	tim	725	rma = 1.0 / atoms[a]->getMass();
523			rmb = 1.0 / atoms[b]->getMass();
524	mmeineke	567
525	tim	725	gab = diffsq / (2.0 * (rma + rmb) * rpab);
526	mmeineke	567
527	mmeineke	572	dx = rab[0] * gab;
528			dy = rab[1] * gab;
529			dz = rab[2] * gab;
530	mmeineke	558
531	tim	725	posA[0] += rma * dx;
532			posA[1] += rma * dy;
533			posA[2] += rma * dz;
534	mmeineke	558
535	tim	725	atoms[a]->setPos(posA);
536	mmeineke	558
537	tim	725	posB[0] -= rmb * dx;
538			posB[1] -= rmb * dy;
539			posB[2] -= rmb * dz;
540	gezelter	600
541	tim	725	atoms[b]->setPos(posB);
542	gezelter	600
543	mmeineke	558	dx = dx / dt;
544			dy = dy / dt;
545			dz = dz / dt;
546
547	tim	725	atoms[a]->getVel(velA);
548	mmeineke	558
549	tim	725	velA[0] += rma * dx;
550			velA[1] += rma * dy;
551			velA[2] += rma * dz;
552	mmeineke	558
553	tim	725	atoms[a]->setVel(velA);
554	gezelter	600
555	tim	725	atoms[b]->getVel(velB);
556	gezelter	600
557	tim	725	velB[0] -= rmb * dx;
558			velB[1] -= rmb * dy;
559			velB[2] -= rmb * dz;
560	gezelter	600
561	tim	725	atoms[b]->setVel(velB);
562	gezelter	600
563	tim	725	moving[a] = 1;
564			moving[b] = 1;
565			done = 0;
566			}
567	mmeineke	558	}
568			}
569	tim	725
570			for (i = 0; i < nAtoms; i++){
571	mmeineke	558	moved[i] = moving[i];
572			moving[i] = 0;
573			}
574
575			iteration++;
576			}
577
578	tim	725	if (!done){
579			sprintf(painCave.errMsg,
580			"Constraint failure in constrainA, too many iterations: %d\n",
581			iteration);
582	mmeineke	558	painCave.isFatal = 1;
583			simError();
584			}
585	mmeineke	768
586	mmeineke	558	}
587
588	tim	725	template<typename T> void Integrator<T>::constrainB(void){
589	mmeineke	787	int i, j;
590	mmeineke	558	int done;
591	gezelter	600	double posA[3], posB[3];
592			double velA[3], velB[3];
593	mmeineke	558	double vxab, vyab, vzab;
594	mmeineke	572	double rab[3];
595	mmeineke	563	int a, b, ax, ay, az, bx, by, bz;
596	mmeineke	558	double rma, rmb;
597			double dx, dy, dz;
598	mmeineke	787	double rvab;
599	mmeineke	558	double gab;
600			int iteration;
601
602	tim	725	for (i = 0; i < nAtoms; i++){
603	mmeineke	558	moving[i] = 0;
604			moved[i] = 1;
605			}
606
607			done = 0;
608	mmeineke	561	iteration = 0;
609	tim	725	while (!done && (iteration < maxIteration)){
610	mmeineke	567	done = 1;
611
612	tim	725	for (i = 0; i < nConstrained; i++){
613	mmeineke	558	a = constrainedA[i];
614			b = constrainedB[i];
615
616	tim	725	ax = (a * 3) + 0;
617			ay = (a * 3) + 1;
618			az = (a * 3) + 2;
619	mmeineke	563
620	tim	725	bx = (b * 3) + 0;
621			by = (b * 3) + 1;
622			bz = (b * 3) + 2;
623	mmeineke	563
624	tim	725	if (moved[a] \|\| moved[b]){
625			atoms[a]->getVel(velA);
626			atoms[b]->getVel(velB);
627	mmeineke	558
628	tim	725	vxab = velA[0] - velB[0];
629			vyab = velA[1] - velB[1];
630			vzab = velA[2] - velB[2];
631	gezelter	600
632	tim	725	atoms[a]->getPos(posA);
633			atoms[b]->getPos(posB);
634	gezelter	600
635	tim	725	for (j = 0; j < 3; j++)
636	gezelter	600	rab[j] = posA[j] - posB[j];
637	mmeineke	558
638	tim	725	info->wrapVector(rab);
639	mmeineke	558
640	tim	725	rma = 1.0 / atoms[a]->getMass();
641			rmb = 1.0 / atoms[b]->getMass();
642	mmeineke	558
643	tim	725	rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab;
644	gezelter	600
645	tim	725	gab = -rvab / ((rma + rmb) * constrainedDsqr[i]);
646	gezelter	600
647	tim	725	if (fabs(gab) > tol){
648			dx = rab[0] * gab;
649			dy = rab[1] * gab;
650			dz = rab[2] * gab;
651
652			velA[0] += rma * dx;
653			velA[1] += rma * dy;
654			velA[2] += rma * dz;
655
656			atoms[a]->setVel(velA);
657
658			velB[0] -= rmb * dx;
659			velB[1] -= rmb * dy;
660			velB[2] -= rmb * dz;
661
662			atoms[b]->setVel(velB);
663
664			moving[a] = 1;
665			moving[b] = 1;
666			done = 0;
667			}
668	mmeineke	558	}
669			}
670
671	tim	725	for (i = 0; i < nAtoms; i++){
672	mmeineke	558	moved[i] = moving[i];
673			moving[i] = 0;
674			}
675	tim	725
676	mmeineke	558	iteration++;
677			}
678
679	tim	725	if (!done){
680			sprintf(painCave.errMsg,
681			"Constraint failure in constrainB, too many iterations: %d\n",
682			iteration);
683	mmeineke	558	painCave.isFatal = 1;
684			simError();
685	tim	725	}
686	mmeineke	558	}
687
688	mmeineke	778	template<typename T> void Integrator<T>::rotationPropagation
689			( DirectionalAtom* dAtom, double ji[3] ){
690
691			double angle;
692			double A[3][3], I[3][3];
693
694			// use the angular velocities to propagate the rotation matrix a
695			// full time step
696
697			dAtom->getA(A);
698			dAtom->getI(I);
699	tim	837
700			// rotate about the x-axis
701	mmeineke	778	angle = dt2 * ji[0] / I[0][0];
702	tim	837	this->rotate( 1, 2, angle, ji, A );
703
704	mmeineke	778	// rotate about the y-axis
705			angle = dt2 * ji[1] / I[1][1];
706			this->rotate( 2, 0, angle, ji, A );
707	tim	837
708	mmeineke	778	// rotate about the z-axis
709			angle = dt * ji[2] / I[2][2];
710			this->rotate( 0, 1, angle, ji, A);
711	tim	837
712	mmeineke	778	// rotate about the y-axis
713			angle = dt2 * ji[1] / I[1][1];
714			this->rotate( 2, 0, angle, ji, A );
715	tim	837
716	mmeineke	778	// rotate about the x-axis
717			angle = dt2 * ji[0] / I[0][0];
718			this->rotate( 1, 2, angle, ji, A );
719	tim	837
720			dAtom->setA( A );
721	mmeineke	778	}
722
723	tim	725	template<typename T> void Integrator<T>::rotate(int axes1, int axes2,
724			double angle, double ji[3],
725			double A[3][3]){
726			int i, j, k;
727	mmeineke	558	double sinAngle;
728			double cosAngle;
729			double angleSqr;
730			double angleSqrOver4;
731			double top, bottom;
732			double rot[3][3];
733			double tempA[3][3];
734			double tempJ[3];
735
736			// initialize the tempA
737
738	tim	725	for (i = 0; i < 3; i++){
739			for (j = 0; j < 3; j++){
740	gezelter	600	tempA[j][i] = A[i][j];
741	mmeineke	558	}
742			}
743
744			// initialize the tempJ
745
746	tim	725	for (i = 0; i < 3; i++)
747			tempJ[i] = ji[i];
748
749	mmeineke	558	// initalize rot as a unit matrix
750
751			rot[0][0] = 1.0;
752			rot[0][1] = 0.0;
753			rot[0][2] = 0.0;
754
755			rot[1][0] = 0.0;
756			rot[1][1] = 1.0;
757			rot[1][2] = 0.0;
758	tim	725
759	mmeineke	558	rot[2][0] = 0.0;
760			rot[2][1] = 0.0;
761			rot[2][2] = 1.0;
762	tim	725
763	mmeineke	558	// use a small angle aproximation for sin and cosine
764
765	tim	725	angleSqr = angle * angle;
766	mmeineke	558	angleSqrOver4 = angleSqr / 4.0;
767			top = 1.0 - angleSqrOver4;
768			bottom = 1.0 + angleSqrOver4;
769
770			cosAngle = top / bottom;
771			sinAngle = angle / bottom;
772
773			rot[axes1][axes1] = cosAngle;
774			rot[axes2][axes2] = cosAngle;
775
776			rot[axes1][axes2] = sinAngle;
777			rot[axes2][axes1] = -sinAngle;
778	tim	725
779	mmeineke	558	// rotate the momentum acoording to: ji[] = rot[][] * ji[]
780	tim	725
781			for (i = 0; i < 3; i++){
782	mmeineke	558	ji[i] = 0.0;
783	tim	725	for (k = 0; k < 3; k++){
784	mmeineke	558	ji[i] += rot[i][k] * tempJ[k];
785			}
786			}
787
788	tim	837	// rotate the Rotation matrix acording to:
789	mmeineke	558	// A[][] = A[][] * transpose(rot[][])
790
791
792	mmeineke	561	// NOte for as yet unknown reason, we are performing the
793	mmeineke	558	// calculation as:
794			// transpose(A[][]) = transpose(A[][]) * transpose(rot[][])
795
796	tim	725	for (i = 0; i < 3; i++){
797			for (j = 0; j < 3; j++){
798	gezelter	600	A[j][i] = 0.0;
799	tim	725	for (k = 0; k < 3; k++){
800			A[j][i] += tempA[i][k] * rot[j][k];
801	mmeineke	558	}
802			}
803			}
804			}
805	tim	677
806	tim	725	template<typename T> void Integrator<T>::calcForce(int calcPot, int calcStress){
807			myFF->doForces(calcPot, calcStress);
808	tim	677	}
809
810			template<typename T> void Integrator<T>::thermalize(){
811	tim	725	tStats->velocitize();
812	tim	677	}
813	tim	763
814			template<typename T> double Integrator<T>::getConservedQuantity(void){
815			return tStats->getTotalE();
816	mmeineke	768	}
817	tim	837	template<typename T> string Integrator<T>::getAdditionalParameters(void){
818			//By default, return a null string
819			//The reason we use string instead of char* is that if we use char*, we will
820			//return a pointer point to local variable which might cause problem
821			return string();
822			}