OOPSE/libmdtools/Integrator.cpp

#include <iostream>
#include <cstdlib>
#include <cmath>

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

#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;
  }
  info->the_integrator = this;

  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 balanceing 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){
  int i, j;                         // loop counters

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

  double currSample;
  double currThermal;
  double currStatus;

  int calcPot, calcStress;
  int isError;

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

  atoms = info->atoms;
  DirectionalAtom* dAtom;

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

  // initialize the forces before the first step

  calcForce(1, 1);
  // myFF->doForces(1,1);

  if (info->setTemp){
    thermalize();
  }

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

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

  readyCheck();

#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;
    }

    integrateStep(calcPot, calcStress);

    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;
    } 

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

  dumpOut->writeFinal(info->getTime());

  delete dumpOut;
  delete statOut;
}

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

  moveA();

  if (nConstrained){
    constrainA();
  }


#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


  // finish the velocity  half step

  moveB();

  if (nConstrained){
    constrainB();
  }

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

      // 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->setJ(ji);
      dAtom->setA(A);
    }
  }
}


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);
    }
  }
}

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, k;
  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, k;
  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 rabsq, pabsq, rvab;
  double diffsq;
  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>::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();
}
Revision:	726
Committed:	Tue Aug 26 20:37:30 2003 UTC (20 years, 10 months ago) by tim
File size:	16256 byte(s)
Log Message:	set default force substraction policy to PolicyByMass
#	User	Rev	Content
1	mmeineke	558	#include <iostream>
2			#include <cstdlib>
3	mmeineke	561	#include <cmath>
4	mmeineke	558
5			#ifdef IS_MPI
6			#include "mpiSimulation.hpp"
7			#include <unistd.h>
8			#endif //is_mpi
9
10			#include "Integrator.hpp"
11			#include "simError.h"
12
13
14	tim	725	template<typename T> Integrator<T>::Integrator(SimInfo* theInfo,
15			ForceFields* the_ff){
16	mmeineke	558	info = theInfo;
17			myFF = the_ff;
18			isFirst = 1;
19
20			molecules = info->molecules;
21			nMols = info->n_mol;
22
23			// give a little love back to the SimInfo object
24	tim	725
25			if (info->the_integrator != NULL){
26			delete info->the_integrator;
27			}
28	mmeineke	558	info->the_integrator = this;
29
30			nAtoms = info->n_atoms;
31
32			// check for constraints
33	tim	725
34			constrainedA = NULL;
35			constrainedB = NULL;
36	mmeineke	558	constrainedDsqr = NULL;
37	tim	725	moving = NULL;
38			moved = NULL;
39			oldPos = NULL;
40
41	mmeineke	558	nConstrained = 0;
42
43			checkConstraints();
44			}
45
46	tim	725	template<typename T> Integrator<T>::~Integrator(){
47			if (nConstrained){
48	mmeineke	558	delete[] constrainedA;
49			delete[] constrainedB;
50			delete[] constrainedDsqr;
51			delete[] moving;
52			delete[] moved;
53	mmeineke	561	delete[] oldPos;
54	mmeineke	558	}
55			}
56
57	tim	725	template<typename T> void Integrator<T>::checkConstraints(void){
58	mmeineke	558	isConstrained = 0;
59
60	tim	725	Constraint* temp_con;
61			Constraint* dummy_plug;
62	mmeineke	558	temp_con = new Constraint[info->n_SRI];
63			nConstrained = 0;
64			int constrained = 0;
65	tim	725
66	mmeineke	558	SRI** theArray;
67	tim	725	for (int i = 0; i < nMols; i++){
68			theArray = (SRI * *) molecules[i].getMyBonds();
69			for (int j = 0; j < molecules[i].getNBonds(); j++){
70	mmeineke	558	constrained = theArray[j]->is_constrained();
71	mmeineke	594
72	tim	725	if (constrained){
73			dummy_plug = theArray[j]->get_constraint();
74			temp_con[nConstrained].set_a(dummy_plug->get_a());
75			temp_con[nConstrained].set_b(dummy_plug->get_b());
76			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
77	mmeineke	594
78	tim	725	nConstrained++;
79			constrained = 0;
80			}
81	mmeineke	558	}
82
83	tim	725	theArray = (SRI * *) molecules[i].getMyBends();
84			for (int j = 0; j < molecules[i].getNBends(); j++){
85	mmeineke	558	constrained = theArray[j]->is_constrained();
86	tim	725
87			if (constrained){
88			dummy_plug = theArray[j]->get_constraint();
89			temp_con[nConstrained].set_a(dummy_plug->get_a());
90			temp_con[nConstrained].set_b(dummy_plug->get_b());
91			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
92
93			nConstrained++;
94			constrained = 0;
95	mmeineke	558	}
96			}
97
98	tim	725	theArray = (SRI * *) molecules[i].getMyTorsions();
99			for (int j = 0; j < molecules[i].getNTorsions(); j++){
100	mmeineke	558	constrained = theArray[j]->is_constrained();
101	tim	725
102			if (constrained){
103			dummy_plug = theArray[j]->get_constraint();
104			temp_con[nConstrained].set_a(dummy_plug->get_a());
105			temp_con[nConstrained].set_b(dummy_plug->get_b());
106			temp_con[nConstrained].set_dsqr(dummy_plug->get_dsqr());
107
108			nConstrained++;
109			constrained = 0;
110	mmeineke	558	}
111			}
112			}
113
114	tim	725	if (nConstrained > 0){
115	mmeineke	558	isConstrained = 1;
116
117	tim	725	if (constrainedA != NULL)
118			delete[] constrainedA;
119			if (constrainedB != NULL)
120			delete[] constrainedB;
121			if (constrainedDsqr != NULL)
122			delete[] constrainedDsqr;
123	mmeineke	558
124	tim	725	constrainedA = new int[nConstrained];
125			constrainedB = new int[nConstrained];
126	mmeineke	558	constrainedDsqr = new double[nConstrained];
127	tim	725
128			for (int i = 0; i < nConstrained; i++){
129	mmeineke	558	constrainedA[i] = temp_con[i].get_a();
130			constrainedB[i] = temp_con[i].get_b();
131			constrainedDsqr[i] = temp_con[i].get_dsqr();
132			}
133
134	tim	725
135	mmeineke	558	// save oldAtoms to check for lode balanceing later on.
136	tim	725
137	mmeineke	558	oldAtoms = nAtoms;
138	tim	725
139	mmeineke	558	moving = new int[nAtoms];
140	tim	725	moved = new int[nAtoms];
141	mmeineke	558
142	tim	725	oldPos = new double[nAtoms * 3];
143	mmeineke	558	}
144	tim	725
145	mmeineke	558	delete[] temp_con;
146			}
147
148
149	tim	725	template<typename T> void Integrator<T>::integrate(void){
150	mmeineke	558	int i, j; // loop counters
151
152	tim	725	double runTime = info->run_time;
153			double sampleTime = info->sampleTime;
154			double statusTime = info->statusTime;
155	mmeineke	558	double thermalTime = info->thermalTime;
156
157			double currSample;
158			double currThermal;
159			double currStatus;
160
161			int calcPot, calcStress;
162			int isError;
163
164	tim	725	tStats = new Thermo(info);
165			statOut = new StatWriter(info);
166			dumpOut = new DumpWriter(info);
167	mmeineke	558
168	mmeineke	561	atoms = info->atoms;
169	mmeineke	558	DirectionalAtom* dAtom;
170	mmeineke	561
171			dt = info->dt;
172	mmeineke	558	dt2 = 0.5 * dt;
173
174			// initialize the forces before the first step
175
176	tim	677	calcForce(1, 1);
177	tim	693	// myFF->doForces(1,1);
178	tim	725
179			if (info->setTemp){
180	tim	677	thermalize();
181	mmeineke	558	}
182	tim	725
183			calcPot = 0;
184			calcStress = 0;
185			currSample = sampleTime;
186			currThermal = thermalTime;
187			currStatus = statusTime;
188	mmeineke	558
189			calcPot = 0;
190			calcStress = 0;
191	mmeineke	711	currSample = sampleTime + info->getTime();
192			currThermal = thermalTime+ info->getTime();
193			currStatus = statusTime + info->getTime();
194	mmeineke	558
195	tim	725	dumpOut->writeDump(info->getTime());
196			statOut->writeStat(info->getTime());
197	mmeineke	559
198			readyCheck();
199
200			#ifdef IS_MPI
201	tim	725	strcpy(checkPointMsg, "The integrator is ready to go.");
202	mmeineke	559	MPIcheckPoint();
203			#endif // is_mpi
204
205	tim	725	while (info->getTime() < runTime){
206			if ((info->getTime() + dt) >= currStatus){
207	mmeineke	558	calcPot = 1;
208			calcStress = 1;
209			}
210	mmeineke	561
211	tim	725	integrateStep(calcPot, calcStress);
212
213	mmeineke	643	info->incrTime(dt);
214	mmeineke	558
215	tim	725	if (info->setTemp){
216			if (info->getTime() >= currThermal){
217			thermalize();
218			currThermal += thermalTime;
219	mmeineke	558	}
220			}
221
222	tim	725	if (info->getTime() >= currSample){
223			dumpOut->writeDump(info->getTime());
224	mmeineke	558	currSample += sampleTime;
225			}
226
227	tim	725	if (info->getTime() >= currStatus){
228			statOut->writeStat(info->getTime());
229	mmeineke	558	calcPot = 0;
230			calcStress = 0;
231			currStatus += statusTime;
232			}
233	mmeineke	559
234			#ifdef IS_MPI
235	tim	725	strcpy(checkPointMsg, "successfully took a time step.");
236	mmeineke	559	MPIcheckPoint();
237			#endif // is_mpi
238	mmeineke	558	}
239
240	mmeineke	643	dumpOut->writeFinal(info->getTime());
241	mmeineke	558
242	mmeineke	561	delete dumpOut;
243			delete statOut;
244	mmeineke	558	}
245
246	tim	725	template<typename T> void Integrator<T>::integrateStep(int calcPot,
247			int calcStress){
248	mmeineke	558	// Position full step, and velocity half step
249	tim	725	preMove();
250	mmeineke	558
251			moveA();
252
253	tim	725	if (nConstrained){
254			constrainA();
255			}
256
257
258	mmeineke	614	#ifdef IS_MPI
259	tim	725	strcpy(checkPointMsg, "Succesful moveA\n");
260	mmeineke	614	MPIcheckPoint();
261			#endif // is_mpi
262
263	tim	725
264	mmeineke	558	// calc forces
265
266	tim	725	calcForce(calcPot, calcStress);
267	mmeineke	558
268	mmeineke	614	#ifdef IS_MPI
269	tim	725	strcpy(checkPointMsg, "Succesful doForces\n");
270	mmeineke	614	MPIcheckPoint();
271			#endif // is_mpi
272
273	tim	725
274	mmeineke	558	// finish the velocity half step
275	tim	725
276	mmeineke	558	moveB();
277	tim	725
278			if (nConstrained){
279			constrainB();
280			}
281
282	mmeineke	614	#ifdef IS_MPI
283	tim	725	strcpy(checkPointMsg, "Succesful moveB\n");
284	mmeineke	614	MPIcheckPoint();
285			#endif // is_mpi
286	mmeineke	558	}
287
288
289	tim	725	template<typename T> void Integrator<T>::moveA(void){
290	gezelter	600	int i, j;
291	mmeineke	558	DirectionalAtom* dAtom;
292	gezelter	600	double Tb[3], ji[3];
293			double A[3][3], I[3][3];
294	mmeineke	561	double angle;
295	gezelter	600	double vel[3], pos[3], frc[3];
296			double mass;
297	mmeineke	558
298	tim	725	for (i = 0; i < nAtoms; i++){
299			atoms[i]->getVel(vel);
300			atoms[i]->getPos(pos);
301			atoms[i]->getFrc(frc);
302	mmeineke	567
303	gezelter	600	mass = atoms[i]->getMass();
304	mmeineke	594
305	tim	725	for (j = 0; j < 3; j++){
306	gezelter	600	// velocity half step
307	tim	725	vel[j] += (dt2 * frc[j] / mass) * eConvert;
308	gezelter	600	// position whole step
309			pos[j] += dt * vel[j];
310			}
311	mmeineke	594
312	tim	725	atoms[i]->setVel(vel);
313			atoms[i]->setPos(pos);
314	gezelter	600
315	tim	725	if (atoms[i]->isDirectional()){
316			dAtom = (DirectionalAtom *) atoms[i];
317	mmeineke	558
318			// get and convert the torque to body frame
319	mmeineke	597
320	tim	725	dAtom->getTrq(Tb);
321			dAtom->lab2Body(Tb);
322
323	mmeineke	558	// get the angular momentum, and propagate a half step
324	gezelter	600
325	tim	725	dAtom->getJ(ji);
326	gezelter	600
327	tim	725	for (j = 0; j < 3; j++)
328	gezelter	600	ji[j] += (dt2 * Tb[j]) * eConvert;
329	tim	725
330	mmeineke	558	// use the angular velocities to propagate the rotation matrix a
331			// full time step
332	gezelter	600
333			dAtom->getA(A);
334			dAtom->getI(I);
335	tim	725
336	mmeineke	558	// rotate about the x-axis
337	gezelter	600	angle = dt2 * ji[0] / I[0][0];
338	tim	725	this->rotate(1, 2, angle, ji, A);
339	mmeineke	597
340	mmeineke	558	// rotate about the y-axis
341	gezelter	600	angle = dt2 * ji[1] / I[1][1];
342	tim	725	this->rotate(2, 0, angle, ji, A);
343
344	mmeineke	558	// rotate about the z-axis
345	gezelter	600	angle = dt * ji[2] / I[2][2];
346	tim	725	this->rotate(0, 1, angle, ji, A);
347
348	mmeineke	558	// rotate about the y-axis
349	gezelter	600	angle = dt2 * ji[1] / I[1][1];
350	tim	725	this->rotate(2, 0, angle, ji, A);
351
352			// rotate about the x-axis
353	gezelter	600	angle = dt2 * ji[0] / I[0][0];
354	tim	725	this->rotate(1, 2, angle, ji, A);
355	mmeineke	597
356	tim	725
357			dAtom->setJ(ji);
358			dAtom->setA(A);
359			}
360	mmeineke	558	}
361			}
362
363
364	tim	725	template<typename T> void Integrator<T>::moveB(void){
365	gezelter	600	int i, j;
366	mmeineke	558	DirectionalAtom* dAtom;
367	gezelter	600	double Tb[3], ji[3];
368			double vel[3], frc[3];
369			double mass;
370	mmeineke	558
371	tim	725	for (i = 0; i < nAtoms; i++){
372			atoms[i]->getVel(vel);
373			atoms[i]->getFrc(frc);
374	mmeineke	558
375	gezelter	600	mass = atoms[i]->getMass();
376
377	mmeineke	558	// velocity half step
378	tim	725	for (j = 0; j < 3; j++)
379			vel[j] += (dt2 * frc[j] / mass) * eConvert;
380	gezelter	600
381	tim	725	atoms[i]->setVel(vel);
382	mmeineke	597
383	tim	725	if (atoms[i]->isDirectional()){
384			dAtom = (DirectionalAtom *) atoms[i];
385
386	gezelter	600	// get and convert the torque to body frame
387
388	tim	725	dAtom->getTrq(Tb);
389			dAtom->lab2Body(Tb);
390	gezelter	600
391			// get the angular momentum, and propagate a half step
392
393	tim	725	dAtom->getJ(ji);
394	gezelter	600
395	tim	725	for (j = 0; j < 3; j++)
396	gezelter	600	ji[j] += (dt2 * Tb[j]) * eConvert;
397	mmeineke	597
398	tim	725
399			dAtom->setJ(ji);
400	mmeineke	558	}
401			}
402			}
403
404	tim	725	template<typename T> void Integrator<T>::preMove(void){
405	gezelter	600	int i, j;
406			double pos[3];
407	mmeineke	558
408	tim	725	if (nConstrained){
409			for (i = 0; i < nAtoms; i++){
410			atoms[i]->getPos(pos);
411	mmeineke	561
412	tim	725	for (j = 0; j < 3; j++){
413			oldPos[3 * i + j] = pos[j];
414	gezelter	600	}
415			}
416	tim	725	}
417	gezelter	600	}
418
419	tim	645	template<typename T> void Integrator<T>::constrainA(){
420	tim	725	int i, j, k;
421	mmeineke	558	int done;
422	gezelter	600	double posA[3], posB[3];
423			double velA[3], velB[3];
424	mmeineke	572	double pab[3];
425			double rab[3];
426	mmeineke	563	int a, b, ax, ay, az, bx, by, bz;
427	mmeineke	558	double rma, rmb;
428			double dx, dy, dz;
429	mmeineke	561	double rpab;
430	mmeineke	558	double rabsq, pabsq, rpabsq;
431			double diffsq;
432			double gab;
433			int iteration;
434
435	tim	725	for (i = 0; i < nAtoms; i++){
436	mmeineke	558	moving[i] = 0;
437	tim	725	moved[i] = 1;
438	mmeineke	558	}
439	mmeineke	567
440	mmeineke	558	iteration = 0;
441			done = 0;
442	tim	725	while (!done && (iteration < maxIteration)){
443	mmeineke	558	done = 1;
444	tim	725	for (i = 0; i < nConstrained; i++){
445	mmeineke	558	a = constrainedA[i];
446			b = constrainedB[i];
447	mmeineke	563
448	tim	725	ax = (a * 3) + 0;
449			ay = (a * 3) + 1;
450			az = (a * 3) + 2;
451	mmeineke	563
452	tim	725	bx = (b * 3) + 0;
453			by = (b * 3) + 1;
454			bz = (b * 3) + 2;
455
456			if (moved[a] \|\| moved[b]){
457			atoms[a]->getPos(posA);
458			atoms[b]->getPos(posB);
459
460			for (j = 0; j < 3; j++)
461	gezelter	600	pab[j] = posA[j] - posB[j];
462	mmeineke	567
463	tim	725	//periodic boundary condition
464	mmeineke	567
465	tim	725	info->wrapVector(pab);
466	mmeineke	572
467	tim	725	pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2];
468	mmeineke	558
469	tim	725	rabsq = constrainedDsqr[i];
470			diffsq = rabsq - pabsq;
471	mmeineke	567
472	tim	725	// the original rattle code from alan tidesley
473			if (fabs(diffsq) > (tol * rabsq * 2)){
474			rab[0] = oldPos[ax] - oldPos[bx];
475			rab[1] = oldPos[ay] - oldPos[by];
476			rab[2] = oldPos[az] - oldPos[bz];
477	mmeineke	558
478	tim	725	info->wrapVector(rab);
479	mmeineke	567
480	tim	725	rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2];
481	mmeineke	558
482	tim	725	rpabsq = rpab * rpab;
483	mmeineke	558
484	mmeineke	563
485	tim	725	if (rpabsq < (rabsq * -diffsq)){
486	mmeineke	558	#ifdef IS_MPI
487	tim	725	a = atoms[a]->getGlobalIndex();
488			b = atoms[b]->getGlobalIndex();
489	mmeineke	558	#endif //is_mpi
490	tim	725	sprintf(painCave.errMsg,
491			"Constraint failure in constrainA at atom %d and %d.\n", a,
492			b);
493			painCave.isFatal = 1;
494			simError();
495			}
496	mmeineke	558
497	tim	725	rma = 1.0 / atoms[a]->getMass();
498			rmb = 1.0 / atoms[b]->getMass();
499	mmeineke	567
500	tim	725	gab = diffsq / (2.0 * (rma + rmb) * rpab);
501	mmeineke	567
502	mmeineke	572	dx = rab[0] * gab;
503			dy = rab[1] * gab;
504			dz = rab[2] * gab;
505	mmeineke	558
506	tim	725	posA[0] += rma * dx;
507			posA[1] += rma * dy;
508			posA[2] += rma * dz;
509	mmeineke	558
510	tim	725	atoms[a]->setPos(posA);
511	mmeineke	558
512	tim	725	posB[0] -= rmb * dx;
513			posB[1] -= rmb * dy;
514			posB[2] -= rmb * dz;
515	gezelter	600
516	tim	725	atoms[b]->setPos(posB);
517	gezelter	600
518	mmeineke	558	dx = dx / dt;
519			dy = dy / dt;
520			dz = dz / dt;
521
522	tim	725	atoms[a]->getVel(velA);
523	mmeineke	558
524	tim	725	velA[0] += rma * dx;
525			velA[1] += rma * dy;
526			velA[2] += rma * dz;
527	mmeineke	558
528	tim	725	atoms[a]->setVel(velA);
529	gezelter	600
530	tim	725	atoms[b]->getVel(velB);
531	gezelter	600
532	tim	725	velB[0] -= rmb * dx;
533			velB[1] -= rmb * dy;
534			velB[2] -= rmb * dz;
535	gezelter	600
536	tim	725	atoms[b]->setVel(velB);
537	gezelter	600
538	tim	725	moving[a] = 1;
539			moving[b] = 1;
540			done = 0;
541			}
542	mmeineke	558	}
543			}
544	tim	725
545			for (i = 0; i < nAtoms; i++){
546	mmeineke	558	moved[i] = moving[i];
547			moving[i] = 0;
548			}
549
550			iteration++;
551			}
552
553	tim	725	if (!done){
554			sprintf(painCave.errMsg,
555			"Constraint failure in constrainA, too many iterations: %d\n",
556			iteration);
557	mmeineke	558	painCave.isFatal = 1;
558			simError();
559			}
560			}
561
562	tim	725	template<typename T> void Integrator<T>::constrainB(void){
563			int i, j, k;
564	mmeineke	558	int done;
565	gezelter	600	double posA[3], posB[3];
566			double velA[3], velB[3];
567	mmeineke	558	double vxab, vyab, vzab;
568	mmeineke	572	double rab[3];
569	mmeineke	563	int a, b, ax, ay, az, bx, by, bz;
570	mmeineke	558	double rma, rmb;
571			double dx, dy, dz;
572			double rabsq, pabsq, rvab;
573			double diffsq;
574			double gab;
575			int iteration;
576
577	tim	725	for (i = 0; i < nAtoms; i++){
578	mmeineke	558	moving[i] = 0;
579			moved[i] = 1;
580			}
581
582			done = 0;
583	mmeineke	561	iteration = 0;
584	tim	725	while (!done && (iteration < maxIteration)){
585	mmeineke	567	done = 1;
586
587	tim	725	for (i = 0; i < nConstrained; i++){
588	mmeineke	558	a = constrainedA[i];
589			b = constrainedB[i];
590
591	tim	725	ax = (a * 3) + 0;
592			ay = (a * 3) + 1;
593			az = (a * 3) + 2;
594	mmeineke	563
595	tim	725	bx = (b * 3) + 0;
596			by = (b * 3) + 1;
597			bz = (b * 3) + 2;
598	mmeineke	563
599	tim	725	if (moved[a] \|\| moved[b]){
600			atoms[a]->getVel(velA);
601			atoms[b]->getVel(velB);
602	mmeineke	558
603	tim	725	vxab = velA[0] - velB[0];
604			vyab = velA[1] - velB[1];
605			vzab = velA[2] - velB[2];
606	gezelter	600
607	tim	725	atoms[a]->getPos(posA);
608			atoms[b]->getPos(posB);
609	gezelter	600
610	tim	725	for (j = 0; j < 3; j++)
611	gezelter	600	rab[j] = posA[j] - posB[j];
612	mmeineke	558
613	tim	725	info->wrapVector(rab);
614	mmeineke	558
615	tim	725	rma = 1.0 / atoms[a]->getMass();
616			rmb = 1.0 / atoms[b]->getMass();
617	mmeineke	558
618	tim	725	rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab;
619	gezelter	600
620	tim	725	gab = -rvab / ((rma + rmb) * constrainedDsqr[i]);
621	gezelter	600
622	tim	725	if (fabs(gab) > tol){
623			dx = rab[0] * gab;
624			dy = rab[1] * gab;
625			dz = rab[2] * gab;
626
627			velA[0] += rma * dx;
628			velA[1] += rma * dy;
629			velA[2] += rma * dz;
630
631			atoms[a]->setVel(velA);
632
633			velB[0] -= rmb * dx;
634			velB[1] -= rmb * dy;
635			velB[2] -= rmb * dz;
636
637			atoms[b]->setVel(velB);
638
639			moving[a] = 1;
640			moving[b] = 1;
641			done = 0;
642			}
643	mmeineke	558	}
644			}
645
646	tim	725	for (i = 0; i < nAtoms; i++){
647	mmeineke	558	moved[i] = moving[i];
648			moving[i] = 0;
649			}
650	tim	725
651	mmeineke	558	iteration++;
652			}
653
654	tim	725	if (!done){
655			sprintf(painCave.errMsg,
656			"Constraint failure in constrainB, too many iterations: %d\n",
657			iteration);
658	mmeineke	558	painCave.isFatal = 1;
659			simError();
660	tim	725	}
661	mmeineke	558	}
662
663	tim	725	template<typename T> void Integrator<T>::rotate(int axes1, int axes2,
664			double angle, double ji[3],
665			double A[3][3]){
666			int i, j, k;
667	mmeineke	558	double sinAngle;
668			double cosAngle;
669			double angleSqr;
670			double angleSqrOver4;
671			double top, bottom;
672			double rot[3][3];
673			double tempA[3][3];
674			double tempJ[3];
675
676			// initialize the tempA
677
678	tim	725	for (i = 0; i < 3; i++){
679			for (j = 0; j < 3; j++){
680	gezelter	600	tempA[j][i] = A[i][j];
681	mmeineke	558	}
682			}
683
684			// initialize the tempJ
685
686	tim	725	for (i = 0; i < 3; i++)
687			tempJ[i] = ji[i];
688
689	mmeineke	558	// initalize rot as a unit matrix
690
691			rot[0][0] = 1.0;
692			rot[0][1] = 0.0;
693			rot[0][2] = 0.0;
694
695			rot[1][0] = 0.0;
696			rot[1][1] = 1.0;
697			rot[1][2] = 0.0;
698	tim	725
699	mmeineke	558	rot[2][0] = 0.0;
700			rot[2][1] = 0.0;
701			rot[2][2] = 1.0;
702	tim	725
703	mmeineke	558	// use a small angle aproximation for sin and cosine
704
705	tim	725	angleSqr = angle * angle;
706	mmeineke	558	angleSqrOver4 = angleSqr / 4.0;
707			top = 1.0 - angleSqrOver4;
708			bottom = 1.0 + angleSqrOver4;
709
710			cosAngle = top / bottom;
711			sinAngle = angle / bottom;
712
713			rot[axes1][axes1] = cosAngle;
714			rot[axes2][axes2] = cosAngle;
715
716			rot[axes1][axes2] = sinAngle;
717			rot[axes2][axes1] = -sinAngle;
718	tim	725
719	mmeineke	558	// rotate the momentum acoording to: ji[] = rot[][] * ji[]
720	tim	725
721			for (i = 0; i < 3; i++){
722	mmeineke	558	ji[i] = 0.0;
723	tim	725	for (k = 0; k < 3; k++){
724	mmeineke	558	ji[i] += rot[i][k] * tempJ[k];
725			}
726			}
727
728			// rotate the Rotation matrix acording to:
729			// A[][] = A[][] * transpose(rot[][])
730
731
732	mmeineke	561	// NOte for as yet unknown reason, we are performing the
733	mmeineke	558	// calculation as:
734			// transpose(A[][]) = transpose(A[][]) * transpose(rot[][])
735
736	tim	725	for (i = 0; i < 3; i++){
737			for (j = 0; j < 3; j++){
738	gezelter	600	A[j][i] = 0.0;
739	tim	725	for (k = 0; k < 3; k++){
740			A[j][i] += tempA[i][k] * rot[j][k];
741	mmeineke	558	}
742			}
743			}
744			}
745	tim	677
746	tim	725	template<typename T> void Integrator<T>::calcForce(int calcPot, int calcStress){
747			myFF->doForces(calcPot, calcStress);
748	tim	677	}
749
750			template<typename T> void Integrator<T>::thermalize(){
751	tim	725	tStats->velocitize();
752	tim	677	}