OOPSE/libmdtools/SimSetup.cpp

#include <algorithm>
#include <stdlib.h>
#include <iostream>
#include <math.h>
#include <string>
#include <sprng.h> 
#include "SimSetup.hpp"
#include "ReadWrite.hpp"
#include "parse_me.h"
#include "Integrator.hpp"
#include "simError.h"
#include "RigidBody.hpp"
//#include "ConjugateMinimizer.hpp"
#include "OOPSEMinimizer.hpp"

#ifdef IS_MPI
#include "mpiBASS.h"
#include "mpiSimulation.hpp"
#endif

// some defines for ensemble and Forcefield  cases

#define NVE_ENS        0 
#define NVT_ENS        1
#define NPTi_ENS       2
#define NPTf_ENS       3
#define NPTxyz_ENS     4


#define FF_DUFF  0
#define FF_LJ    1
#define FF_EAM   2
#define FF_H2O   3

using namespace std;

/**
 * Check whether dividend is divisble by divisor or not
 */
bool isDivisible(double dividend, double divisor){
  double tolerance = 0.000001;
  double quotient;
  double diff;
  int intQuotient;
  
  quotient = dividend / divisor;

  if (quotient < 0)
    quotient = -quotient;

  intQuotient = int (quotient + tolerance);

  diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));

  if (diff <= tolerance)
    return true;
  else
    return false;  
}

SimSetup::SimSetup(){
  
  initSuspend = false;
  isInfoArray = 0;
  nInfo = 1;

  stamps = new MakeStamps();
  globals = new Globals();


#ifdef IS_MPI
  strcpy(checkPointMsg, "SimSetup creation successful");
  MPIcheckPoint();
#endif // IS_MPI
}

SimSetup::~SimSetup(){
  delete stamps;
  delete globals;
}

void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
  info = the_info;
  nInfo = theNinfo;
  isInfoArray = 1;
  initSuspend = true;
}


void SimSetup::parseFile(char* fileName){
#ifdef IS_MPI
  if (worldRank == 0){
#endif // is_mpi

    inFileName = fileName;
    set_interface_stamps(stamps, globals);

#ifdef IS_MPI
    mpiEventInit();
#endif

    yacc_BASS(fileName);

#ifdef IS_MPI
    throwMPIEvent(NULL);
  }
  else{
    receiveParse();
  }
#endif

}

#ifdef IS_MPI
void SimSetup::receiveParse(void){
  set_interface_stamps(stamps, globals);
  mpiEventInit();
  MPIcheckPoint();
  mpiEventLoop();
}

#endif // is_mpi

void SimSetup::createSim(void){

  // gather all of the information from the Bass file

  gatherInfo();

  // creation of complex system objects

  sysObjectsCreation();

  // check on the post processing info

  finalInfoCheck();

  // initialize the system coordinates

  if ( !initSuspend ){
    initSystemCoords();

    if( !(globals->getUseInitTime()) )
      info[0].currentTime = 0.0;
  }  

  // make the output filenames

  makeOutNames();
  
#ifdef IS_MPI
  mpiSim->mpiRefresh();
#endif

  // initialize the Fortran

  initFortran();

  if (globals->haveMinimizer())
    // make minimizer
    makeMinimizer();
  else
    // make the integrator
    makeIntegrator();

}


void SimSetup::makeMolecules(void){
  int i, j, k;
  int exI, exJ, exK, exL, slI, slJ;
  int tempI, tempJ, tempK, tempL;
  int molI;
  int stampID, atomOffset, rbOffset;
  molInit molInfo;
  DirectionalAtom* dAtom;
  RigidBody* myRB;
  StuntDouble* mySD;
  LinkedAssign* extras;
  LinkedAssign* current_extra;
  AtomStamp* currentAtom;
  BondStamp* currentBond;
  BendStamp* currentBend;
  TorsionStamp* currentTorsion;
  RigidBodyStamp* currentRigidBody;
  CutoffGroupStamp* currentCutoffGroup;
  CutoffGroup* myCutoffGroup;
  int nCutoffGroups;// number of cutoff group of a molecule defined in mdl file
  set<int> cutoffAtomSet; //atoms belong to  cutoffgroup defined at mdl file

  bond_pair* theBonds;
  bend_set* theBends;
  torsion_set* theTorsions;

  set<int> skipList;

  double phi, theta, psi;
  char* molName;
  char rbName[100];

  //init the forceField paramters

  the_ff->readParams();

  // init the atoms

  int nMembers, nNew, rb1, rb2;

  for (k = 0; k < nInfo; k++){
    the_ff->setSimInfo(&(info[k]));

    atomOffset = 0;

    for (i = 0; i < info[k].n_mol; i++){
      stampID = info[k].molecules[i].getStampID();
      molName = comp_stamps[stampID]->getID();

      molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
      molInfo.nBonds = comp_stamps[stampID]->getNBonds();
      molInfo.nBends = comp_stamps[stampID]->getNBends();
      molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
      molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();

      nCutoffGroups = comp_stamps[stampID]->getNCutoffGroups();
      
      molInfo.myAtoms = &(info[k].atoms[atomOffset]);

      if (molInfo.nBonds > 0) 
        molInfo.myBonds = new Bond*[molInfo.nBonds];
      else 
        molInfo.myBonds = NULL;

      if (molInfo.nBends > 0) 
        molInfo.myBends = new Bend*[molInfo.nBends];
      else 
        molInfo.myBends = NULL;

      if (molInfo.nTorsions > 0) 
        molInfo.myTorsions = new Torsion *[molInfo.nTorsions];
      else 
        molInfo.myTorsions = NULL;

      theBonds = new bond_pair[molInfo.nBonds];
      theBends = new bend_set[molInfo.nBends];
      theTorsions = new torsion_set[molInfo.nTorsions];
      
      // make the Atoms

      for (j = 0; j < molInfo.nAtoms; j++){
        currentAtom = comp_stamps[stampID]->getAtom(j);

        if (currentAtom->haveOrientation()){
          dAtom = new DirectionalAtom((j + atomOffset),
                                      info[k].getConfiguration());
          info[k].n_oriented++;
          molInfo.myAtoms[j] = dAtom;

          // Directional Atoms have standard unit vectors which are oriented
          // in space using the three Euler angles.  We assume the standard
          // unit vector was originally along the z axis below.

          phi = currentAtom->getEulerPhi() * M_PI / 180.0;
          theta = currentAtom->getEulerTheta() * M_PI / 180.0;
          psi = currentAtom->getEulerPsi()* M_PI / 180.0;

          dAtom->setUnitFrameFromEuler(phi, theta, psi);
            
        }
        else{

          molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());

        }

        molInfo.myAtoms[j]->setType(currentAtom->getType());
#ifdef IS_MPI

        molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);

#endif // is_mpi
      } 

      // make the bonds
      for (j = 0; j < molInfo.nBonds; j++){
        currentBond = comp_stamps[stampID]->getBond(j);
        theBonds[j].a = currentBond->getA() + atomOffset;
        theBonds[j].b = currentBond->getB() + atomOffset;

        tempI = theBonds[j].a;
        tempJ = theBonds[j].b;

#ifdef IS_MPI
        exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
        exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
#else
        exI = tempI + 1;
        exJ = tempJ + 1;
#endif

        info[k].excludes->addPair(exI, exJ);
      }

      //make the bends
      for (j = 0; j < molInfo.nBends; j++){
        currentBend = comp_stamps[stampID]->getBend(j);
        theBends[j].a = currentBend->getA() + atomOffset;
        theBends[j].b = currentBend->getB() + atomOffset;
        theBends[j].c = currentBend->getC() + atomOffset;

        if (currentBend->haveExtras()){
          extras = currentBend->getExtras();
          current_extra = extras;

          while (current_extra != NULL){
            if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
              switch (current_extra->getType()){
                case 0:
                  theBends[j].ghost = current_extra->getInt() + atomOffset;
                  theBends[j].isGhost = 1;
                  break;

                case 1:
                  theBends[j].ghost = (int) current_extra->getDouble() +
                                      atomOffset;
                  theBends[j].isGhost = 1;
                  break;

                default:
                  sprintf(painCave.errMsg,
                          "SimSetup Error: ghostVectorSource was neither a "
                          "double nor an int.\n"
                          "-->Bend[%d] in %s\n",
                          j, comp_stamps[stampID]->getID());
                  painCave.isFatal = 1;
                  simError();
              }
            }
            else{
              sprintf(painCave.errMsg,
                      "SimSetup Error: unhandled bend assignment:\n"
                      "    -->%s in Bend[%d] in %s\n",
                      current_extra->getlhs(), j, comp_stamps[stampID]->getID());
              painCave.isFatal = 1;
              simError();
            }

            current_extra = current_extra->getNext();
          }
        }

        if (theBends[j].isGhost) {
          
          tempI = theBends[j].a;
          tempJ = theBends[j].b;
          
#ifdef IS_MPI
          exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
          exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
#else
          exI = tempI + 1;
          exJ = tempJ + 1;
#endif          
          info[k].excludes->addPair(exI, exJ);

        } else {

          tempI = theBends[j].a;
          tempJ = theBends[j].b;
          tempK = theBends[j].c;
          
#ifdef IS_MPI
          exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
          exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
          exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
#else
          exI = tempI + 1;
          exJ = tempJ + 1;
          exK = tempK + 1;
#endif
          
          info[k].excludes->addPair(exI, exK);
          info[k].excludes->addPair(exI, exJ);
          info[k].excludes->addPair(exJ, exK);
        }
      }

      for (j = 0; j < molInfo.nTorsions; j++){
        currentTorsion = comp_stamps[stampID]->getTorsion(j);
        theTorsions[j].a = currentTorsion->getA() + atomOffset;
        theTorsions[j].b = currentTorsion->getB() + atomOffset;
        theTorsions[j].c = currentTorsion->getC() + atomOffset;
        theTorsions[j].d = currentTorsion->getD() + atomOffset;

        tempI = theTorsions[j].a;       
        tempJ = theTorsions[j].b;
        tempK = theTorsions[j].c;
        tempL = theTorsions[j].d;

#ifdef IS_MPI
        exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
        exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
        exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
        exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
#else
        exI = tempI + 1;
        exJ = tempJ + 1;
        exK = tempK + 1;
        exL = tempL + 1;
#endif

        info[k].excludes->addPair(exI, exJ);
        info[k].excludes->addPair(exI, exK);
        info[k].excludes->addPair(exI, exL);        
        info[k].excludes->addPair(exJ, exK);
        info[k].excludes->addPair(exJ, exL);
        info[k].excludes->addPair(exK, exL);
      }

      
      molInfo.myRigidBodies.clear();
      
      for (j = 0; j < molInfo.nRigidBodies; j++){

        currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
        nMembers = currentRigidBody->getNMembers(); 

        // Create the Rigid Body:

        myRB = new RigidBody();

        sprintf(rbName,"%s_RB_%d", molName, j);
        myRB->setType(rbName);
        
        for (rb1 = 0; rb1 < nMembers; rb1++) {

          // molI is atom numbering inside this molecule
          molI = currentRigidBody->getMember(rb1);     

          // tempI is atom numbering on local processor
          tempI = molI + atomOffset;

          // currentAtom is the AtomStamp (which we need for 
          // rigid body reference positions)
          currentAtom = comp_stamps[stampID]->getAtom(molI);

          // When we add to the rigid body, add the atom itself and 
          // the stamp info:

          myRB->addAtom(info[k].atoms[tempI], currentAtom);
          
          // Add this atom to the Skip List for the integrators
#ifdef IS_MPI
          slI = info[k].atoms[tempI]->getGlobalIndex();
#else
          slI = tempI;
#endif
          skipList.insert(slI);
          
        }
        
        for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
          for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
            
            tempI = currentRigidBody->getMember(rb1);
            tempJ = currentRigidBody->getMember(rb2);
            
            // Some explanation is required here.
            // Fortran indexing starts at 1, while c indexing starts at 0
            // Also, in parallel computations, the GlobalIndex is
            // used for the exclude list:
            
#ifdef IS_MPI
            exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
            exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
#else
            exI = molInfo.myAtoms[tempI]->getIndex() + 1;
            exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
#endif
            
            info[k].excludes->addPair(exI, exJ);
            
          }
        }

        molInfo.myRigidBodies.push_back(myRB);
        info[k].rigidBodies.push_back(myRB);
      }
      

      //create cutoff group for molecule

      cutoffAtomSet.clear();
      molInfo.myCutoffGroups.clear();
      
      for (j = 0; j < nCutoffGroups; j++){

        currentCutoffGroup = comp_stamps[stampID]->getCutoffGroup(j);
        nMembers = currentCutoffGroup->getNMembers(); 

        myCutoffGroup = new CutoffGroup();
        
        for (int cg = 0; cg < nMembers; cg++) {

          // molI is atom numbering inside this molecule
          molI = currentCutoffGroup->getMember(cg);     

          // tempI is atom numbering on local processor
          tempI = molI + atomOffset;
          
          myCutoffGroup->addAtom(info[k].atoms[tempI]);          

          cutoffAtomSet.insert(tempI);
        }

        molInfo.myCutoffGroups.push_back(myCutoffGroup);
      }//end for (j = 0; j < molInfo.nCutoffGroups; j++)

      //creat a cutoff group for every atom  in current molecule which does not belong to cutoffgroup defined at mdl file

      for(j = 0; j < molInfo.nAtoms; j++){

        if(cutoffAtomSet.find(molInfo.myAtoms[j]->getIndex()) == cutoffAtomSet.end()){
          myCutoffGroup = new CutoffGroup();
          myCutoffGroup->addAtom(molInfo.myAtoms[j]);
          molInfo.myCutoffGroups.push_back(myCutoffGroup);
        }
          
      }

              
      // After this is all set up, scan through the atoms to 
      // see if they can be added to the integrableObjects:

      molInfo.myIntegrableObjects.clear();
      

      for (j = 0; j < molInfo.nAtoms; j++){

#ifdef IS_MPI
        slJ = molInfo.myAtoms[j]->getGlobalIndex();
#else
        slJ = j+atomOffset;
#endif

        // if they aren't on the skip list, then they can be integrated

        if (skipList.find(slJ) == skipList.end()) {
          mySD = (StuntDouble *) molInfo.myAtoms[j];
          info[k].integrableObjects.push_back(mySD);
          molInfo.myIntegrableObjects.push_back(mySD);
        }
      }

      // all rigid bodies are integrated:

      for (j = 0; j < molInfo.nRigidBodies; j++) {
        mySD = (StuntDouble *) molInfo.myRigidBodies[j];
        info[k].integrableObjects.push_back(mySD);      
        molInfo.myIntegrableObjects.push_back(mySD);
      }
    
      
      // send the arrays off to the forceField for init.
      
      the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
      the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
      the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
      the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
                                 theTorsions);

      info[k].molecules[i].initialize(molInfo);


      atomOffset += molInfo.nAtoms;
      delete[] theBonds;
      delete[] theBends;
      delete[] theTorsions;
    }    
  }

#ifdef IS_MPI
  sprintf(checkPointMsg, "all molecules initialized succesfully");
  MPIcheckPoint();
#endif // is_mpi

}

void SimSetup::initFromBass(void){
  int i, j, k;
  int n_cells;
  double cellx, celly, cellz;
  double temp1, temp2, temp3;
  int n_per_extra;
  int n_extra;
  int have_extra, done;

  double vel[3];
  vel[0] = 0.0;
  vel[1] = 0.0;
  vel[2] = 0.0;

  temp1 = (double) tot_nmol / 4.0;
  temp2 = pow(temp1, (1.0 / 3.0));
  temp3 = ceil(temp2);

  have_extra = 0;
  if (temp2 < temp3){
    // we have a non-complete lattice
    have_extra = 1;

    n_cells = (int) temp3 - 1;
    cellx = info[0].boxL[0] / temp3;
    celly = info[0].boxL[1] / temp3;
    cellz = info[0].boxL[2] / temp3;
    n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
    temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
    n_per_extra = (int) ceil(temp1);

    if (n_per_extra > 4){
      sprintf(painCave.errMsg,
              "SimSetup error. There has been an error in constructing"
              " the non-complete lattice.\n");
      painCave.isFatal = 1;
      simError();
    }
  }
  else{
    n_cells = (int) temp3;
    cellx = info[0].boxL[0] / temp3;
    celly = info[0].boxL[1] / temp3;
    cellz = info[0].boxL[2] / temp3;
  }

  current_mol = 0;
  current_comp_mol = 0;
  current_comp = 0;
  current_atom_ndx = 0;

  for (i = 0; i < n_cells ; i++){
    for (j = 0; j < n_cells; j++){
      for (k = 0; k < n_cells; k++){
        makeElement(i * cellx, j * celly, k * cellz);

        makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);

        makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);

        makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
      }
    }
  }

  if (have_extra){
    done = 0;

    int start_ndx;
    for (i = 0; i < (n_cells + 1) && !done; i++){
      for (j = 0; j < (n_cells + 1) && !done; j++){
        if (i < n_cells){
          if (j < n_cells){
            start_ndx = n_cells;
          }
          else
            start_ndx = 0;
        }
        else
          start_ndx = 0;

        for (k = start_ndx; k < (n_cells + 1) && !done; k++){
          makeElement(i * cellx, j * celly, k * cellz);
          done = (current_mol >= tot_nmol);

          if (!done && n_per_extra > 1){
            makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
                        k * cellz);
            done = (current_mol >= tot_nmol);
          }

          if (!done && n_per_extra > 2){
            makeElement(i * cellx, j * celly + 0.5 * celly,
                        k * cellz + 0.5 * cellz);
            done = (current_mol >= tot_nmol);
          }

          if (!done && n_per_extra > 3){
            makeElement(i * cellx + 0.5 * cellx, j * celly,
                        k * cellz + 0.5 * cellz);
            done = (current_mol >= tot_nmol);
          }
        }
      }
    }
  }

  for (i = 0; i < info[0].n_atoms; i++){
    info[0].atoms[i]->setVel(vel);
  }
}

void SimSetup::makeElement(double x, double y, double z){
  int k;
  AtomStamp* current_atom;
  DirectionalAtom* dAtom;
  double rotMat[3][3];
  double pos[3];

  for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
    current_atom = comp_stamps[current_comp]->getAtom(k);
    if (!current_atom->havePosition()){
      sprintf(painCave.errMsg,
              "SimSetup:initFromBass error.\n"
              "\tComponent %s, atom %s does not have a position specified.\n"
              "\tThe initialization routine is unable to give a start"
              " position.\n",
              comp_stamps[current_comp]->getID(), current_atom->getType());
      painCave.isFatal = 1;
      simError();
    }

    pos[0] = x + current_atom->getPosX();
    pos[1] = y + current_atom->getPosY();
    pos[2] = z + current_atom->getPosZ();

    info[0].atoms[current_atom_ndx]->setPos(pos);

    if (info[0].atoms[current_atom_ndx]->isDirectional()){
      dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];

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

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

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

      dAtom->setA(rotMat);
    }

    current_atom_ndx++;
  }

  current_mol++;
  current_comp_mol++;

  if (current_comp_mol >= components_nmol[current_comp]){
    current_comp_mol = 0;
    current_comp++;
  }
}


void SimSetup::gatherInfo(void){
  int i;

  ensembleCase = -1;
  ffCase = -1;

  // set the easy ones first

  for (i = 0; i < nInfo; i++){
    info[i].target_temp = globals->getTargetTemp();
    info[i].dt = globals->getDt();
    info[i].run_time = globals->getRunTime();
  }
  n_components = globals->getNComponents();


  // get the forceField

  strcpy(force_field, globals->getForceField());

  if (!strcasecmp(force_field, "DUFF")){
    ffCase = FF_DUFF;
  }
  else if (!strcasecmp(force_field, "LJ")){
    ffCase = FF_LJ;
  }
  else if (!strcasecmp(force_field, "EAM")){
    ffCase = FF_EAM;
  }
  else if (!strcasecmp(force_field, "WATER")){
    ffCase = FF_H2O;
  }
  else{
    sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
            force_field);
         painCave.isFatal = 1;
         simError();
  }

    // get the ensemble

  strcpy(ensemble, globals->getEnsemble());

  if (!strcasecmp(ensemble, "NVE")){
    ensembleCase = NVE_ENS;
  }
  else if (!strcasecmp(ensemble, "NVT")){
    ensembleCase = NVT_ENS;
  }
  else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
    ensembleCase = NPTi_ENS;
  }
  else if (!strcasecmp(ensemble, "NPTf")){
    ensembleCase = NPTf_ENS;
  }
  else if (!strcasecmp(ensemble, "NPTxyz")){
    ensembleCase = NPTxyz_ENS;
  }
  else{
    sprintf(painCave.errMsg,
            "SimSetup Warning. Unrecognized Ensemble -> %s \n"
            "\treverting to NVE for this simulation.\n",
            ensemble);
         painCave.isFatal = 0;
         simError();
         strcpy(ensemble, "NVE");
         ensembleCase = NVE_ENS;
  }  

  for (i = 0; i < nInfo; i++){
    strcpy(info[i].ensemble, ensemble);

    // get the mixing rule

    strcpy(info[i].mixingRule, globals->getMixingRule());
    info[i].usePBC = globals->getPBC();
  }

  // get the components and calculate the tot_nMol and indvidual n_mol

  the_components = globals->getComponents();
  components_nmol = new int[n_components];


  if (!globals->haveNMol()){
    // we don't have the total number of molecules, so we assume it is
    // given in each component

    tot_nmol = 0;
    for (i = 0; i < n_components; i++){
      if (!the_components[i]->haveNMol()){
        // we have a problem
        sprintf(painCave.errMsg,
                "SimSetup Error. No global NMol or component NMol given.\n"
                "\tCannot calculate the number of atoms.\n");
        painCave.isFatal = 1;
        simError();
      }

      tot_nmol += the_components[i]->getNMol();
      components_nmol[i] = the_components[i]->getNMol();
    }
  }
  else{
    sprintf(painCave.errMsg,
            "SimSetup error.\n"
            "\tSorry, the ability to specify total"
            " nMols and then give molfractions in the components\n"
            "\tis not currently supported."
            " Please give nMol in the components.\n");
    painCave.isFatal = 1;
    simError();
  }

  //check whether sample time, status time, thermal time and reset time are divisble by dt
  if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
    sprintf(painCave.errMsg,
            "Sample time is not divisible by dt.\n"
            "\tThis will result in samples that are not uniformly\n"
            "\tdistributed in time.  If this is a problem, change\n"
            "\tyour sampleTime variable.\n");
    painCave.isFatal = 0;
    simError();    
  }

  if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){
    sprintf(painCave.errMsg,
            "Status time is not divisible by dt.\n"
            "\tThis will result in status reports that are not uniformly\n"
            "\tdistributed in time.  If this is a problem, change \n"
            "\tyour statusTime variable.\n");
    painCave.isFatal = 0;
    simError();    
  }

  if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
    sprintf(painCave.errMsg,
            "Thermal time is not divisible by dt.\n"
            "\tThis will result in thermalizations that are not uniformly\n"
            "\tdistributed in time.  If this is a problem, change \n"
            "\tyour thermalTime variable.\n");
    painCave.isFatal = 0;
    simError();    
  }  

  if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
    sprintf(painCave.errMsg,
            "Reset time is not divisible by dt.\n"
            "\tThis will result in integrator resets that are not uniformly\n"
            "\tdistributed in time.  If this is a problem, change\n"
            "\tyour resetTime variable.\n");
    painCave.isFatal = 0;
    simError();    
  } 

  // set the status, sample, and thermal kick times

  for (i = 0; i < nInfo; i++){
    if (globals->haveSampleTime()){
      info[i].sampleTime = globals->getSampleTime();
      info[i].statusTime = info[i].sampleTime;
    }
    else{
      info[i].sampleTime = globals->getRunTime();
      info[i].statusTime = info[i].sampleTime;
    }

    if (globals->haveStatusTime()){
      info[i].statusTime = globals->getStatusTime();
    }

    if (globals->haveThermalTime()){
      info[i].thermalTime = globals->getThermalTime();
    } else {
      info[i].thermalTime = globals->getRunTime();
    }

    info[i].resetIntegrator = 0;
    if( globals->haveResetTime() ){
      info[i].resetTime = globals->getResetTime();
      info[i].resetIntegrator = 1;
    }

    // check for the temperature set flag
    
    if (globals->haveTempSet())
      info[i].setTemp = globals->getTempSet();

    // check for the extended State init

    info[i].useInitXSstate = globals->getUseInitXSstate();
    info[i].orthoTolerance = globals->getOrthoBoxTolerance();

    // check for thermodynamic integration
    if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
      info[i].thermIntLambda = globals->getThermIntLambda();
      info[i].thermIntK = globals->getThermIntK();
      info[i].useThermInt = 1;
      
      Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK);
      info[i].restraint = myRestraint;
    }
  }
  
  //setup seed for random number generator
  int seedValue;

  if (globals->haveSeed()){
    seedValue = globals->getSeed();

    if(seedValue / 1E9 == 0){
      sprintf(painCave.errMsg,
              "Seed for sprng library should contain at least 9 digits\n"
              "OOPSE will generate a seed for user\n");
      painCave.isFatal = 0;
      simError();

      //using seed generated by system instead of invalid seed set by user 
#ifndef IS_MPI
      seedValue = make_sprng_seed();
#else 
      if (worldRank == 0){
        seedValue = make_sprng_seed();
      }
      MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);   
#endif      
    }
  }//end of if branch of globals->haveSeed()
  else{
    
#ifndef IS_MPI
    seedValue = make_sprng_seed();
#else 
    if (worldRank == 0){
      seedValue = make_sprng_seed();
    }
    MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);   
#endif
  }//end of globals->haveSeed()

  for (int i = 0; i < nInfo; i++){
    info[i].setSeed(seedValue);
  }
  
#ifdef IS_MPI
  strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
  MPIcheckPoint();
#endif // is_mpi
}


void SimSetup::finalInfoCheck(void){
  int index;
  int usesDipoles;
  int usesCharges;
  int i;

  for (i = 0; i < nInfo; i++){
    // check electrostatic parameters

    index = 0;
    usesDipoles = 0;
    while ((index < info[i].n_atoms) && !usesDipoles){
      usesDipoles = (info[i].atoms[index])->hasDipole();
      index++;
    }
    index = 0;
    usesCharges = 0;
    while ((index < info[i].n_atoms) && !usesCharges){
      usesCharges= (info[i].atoms[index])->hasCharge();
      index++;
    }
#ifdef IS_MPI
    int myUse = usesDipoles;
    MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
#endif //is_mpi

    double theRcut, theRsw;

    if (globals->haveRcut()) {
      theRcut = globals->getRcut();

      if (globals->haveRsw()) 
        theRsw = globals->getRsw();
      else 
        theRsw = theRcut;
      
      info[i].setDefaultRcut(theRcut, theRsw);

    } else {
      
      the_ff->calcRcut();
      theRcut = info[i].getRcut();

      if (globals->haveRsw()) 
        theRsw = globals->getRsw();
      else 
        theRsw = theRcut;
      
      info[i].setDefaultRcut(theRcut, theRsw);
    }

    if (globals->getUseRF()){
      info[i].useReactionField = 1;
      
      if (!globals->haveRcut()){
        sprintf(painCave.errMsg,
                "SimSetup Warning: No value was set for the cutoffRadius.\n"
                "\tOOPSE will use a default value of 15.0 angstroms"
                "\tfor the cutoffRadius.\n");
        painCave.isFatal = 0;
        simError();
        theRcut = 15.0;
      }
      else{
        theRcut = globals->getRcut();
      }

      if (!globals->haveRsw()){
        sprintf(painCave.errMsg,
                "SimSetup Warning: No value was set for switchingRadius.\n"
                "\tOOPSE will use a default value of\n"
                "\t0.95 * cutoffRadius for the switchingRadius\n");
        painCave.isFatal = 0;
        simError();
        theRsw = 0.95 * theRcut;
      }
      else{
        theRsw = globals->getRsw();
      }

      info[i].setDefaultRcut(theRcut, theRsw);

      if (!globals->haveDielectric()){
        sprintf(painCave.errMsg,
                "SimSetup Error: No Dielectric constant was set.\n"
                "\tYou are trying to use Reaction Field without"
                "\tsetting a dielectric constant!\n");
        painCave.isFatal = 1;
        simError();
      }
      info[i].dielectric = globals->getDielectric();
    }
    else{
      if (usesDipoles || usesCharges){

        if (!globals->haveRcut()){
          sprintf(painCave.errMsg,
                  "SimSetup Warning: No value was set for the cutoffRadius.\n"
                  "\tOOPSE will use a default value of 15.0 angstroms"
                  "\tfor the cutoffRadius.\n");
          painCave.isFatal = 0;
          simError();
          theRcut = 15.0;
      }
        else{
          theRcut = globals->getRcut();
        }
        
        if (!globals->haveRsw()){
          sprintf(painCave.errMsg,
                  "SimSetup Warning: No value was set for switchingRadius.\n"
                  "\tOOPSE will use a default value of\n"
                  "\t0.95 * cutoffRadius for the switchingRadius\n");
          painCave.isFatal = 0;
          simError();
          theRsw = 0.95 * theRcut;
        }
        else{
          theRsw = globals->getRsw();
        }
        
        info[i].setDefaultRcut(theRcut, theRsw);
        
      }
    }
  }
#ifdef IS_MPI
  strcpy(checkPointMsg, "post processing checks out");
  MPIcheckPoint();
#endif // is_mpi

  // clean up the forcefield
  the_ff->cleanMe();
}
  
void SimSetup::initSystemCoords(void){
  int i;

  char* inName;

  (info[0].getConfiguration())->createArrays(info[0].n_atoms);

  for (i = 0; i < info[0].n_atoms; i++)
    info[0].atoms[i]->setCoords();

  if (globals->haveInitialConfig()){
    InitializeFromFile* fileInit;
#ifdef IS_MPI // is_mpi
    if (worldRank == 0){
#endif //is_mpi
      inName = globals->getInitialConfig();
      fileInit = new InitializeFromFile(inName);
#ifdef IS_MPI
    }
    else
      fileInit = new InitializeFromFile(NULL);
#endif
    fileInit->readInit(info); // default velocities on

    delete fileInit;
  }
  else{
    
    // no init from bass
    
    sprintf(painCave.errMsg,
            "Cannot intialize a simulation without an initial configuration file.\n");
    painCave.isFatal = 1;;
    simError();
    
  }

#ifdef IS_MPI
  strcpy(checkPointMsg, "Successfully read in the initial configuration");
  MPIcheckPoint();
#endif // is_mpi
}


void SimSetup::makeOutNames(void){
  int k;


  for (k = 0; k < nInfo; k++){
#ifdef IS_MPI
    if (worldRank == 0){
#endif // is_mpi

      if (globals->haveFinalConfig()){
        strcpy(info[k].finalName, globals->getFinalConfig());
      }
      else{
        strcpy(info[k].finalName, inFileName);
        char* endTest;
        int nameLength = strlen(info[k].finalName);
        endTest = &(info[k].finalName[nameLength - 5]);
        if (!strcmp(endTest, ".bass")){
          strcpy(endTest, ".eor");
        }
        else if (!strcmp(endTest, ".BASS")){
          strcpy(endTest, ".eor");
        }
        else{
          endTest = &(info[k].finalName[nameLength - 4]);
          if (!strcmp(endTest, ".bss")){
            strcpy(endTest, ".eor");
          }
          else if (!strcmp(endTest, ".mdl")){
            strcpy(endTest, ".eor");
          }
          else{
            strcat(info[k].finalName, ".eor");
          }
        }
      }

      // make the sample and status out names

      strcpy(info[k].sampleName, inFileName);
      char* endTest;
      int nameLength = strlen(info[k].sampleName);
      endTest = &(info[k].sampleName[nameLength - 5]);
      if (!strcmp(endTest, ".bass")){
        strcpy(endTest, ".dump");
      }
      else if (!strcmp(endTest, ".BASS")){
        strcpy(endTest, ".dump");
      }
      else{
        endTest = &(info[k].sampleName[nameLength - 4]);
        if (!strcmp(endTest, ".bss")){
          strcpy(endTest, ".dump");
        }
        else if (!strcmp(endTest, ".mdl")){
          strcpy(endTest, ".dump");
        }
        else{
          strcat(info[k].sampleName, ".dump");
        }
      }

      strcpy(info[k].statusName, inFileName);
      nameLength = strlen(info[k].statusName);
      endTest = &(info[k].statusName[nameLength - 5]);
      if (!strcmp(endTest, ".bass")){
        strcpy(endTest, ".stat");
      }
      else if (!strcmp(endTest, ".BASS")){
        strcpy(endTest, ".stat");
      }
      else{
        endTest = &(info[k].statusName[nameLength - 4]);
        if (!strcmp(endTest, ".bss")){
          strcpy(endTest, ".stat");
        }
        else if (!strcmp(endTest, ".mdl")){
          strcpy(endTest, ".stat");
        }
        else{
          strcat(info[k].statusName, ".stat");
        }
      }

      strcpy(info[k].rawPotName, inFileName);
      nameLength = strlen(info[k].rawPotName);
      endTest = &(info[k].rawPotName[nameLength - 5]);
      if (!strcmp(endTest, ".bass")){
        strcpy(endTest, ".raw");
      }
      else if (!strcmp(endTest, ".BASS")){
        strcpy(endTest, ".raw");
      }
      else{
        endTest = &(info[k].rawPotName[nameLength - 4]);
        if (!strcmp(endTest, ".bss")){
          strcpy(endTest, ".raw");
        }
        else if (!strcmp(endTest, ".mdl")){
          strcpy(endTest, ".raw");
        }
        else{
          strcat(info[k].rawPotName, ".raw");
        }
      }

#ifdef IS_MPI

    }
#endif // is_mpi
  }
}


void SimSetup::sysObjectsCreation(void){
  int i, k;

  // create the forceField

  createFF();

  // extract componentList

  compList();

  // calc the number of atoms, bond, bends, and torsions

  calcSysValues();

#ifdef IS_MPI
  // divide the molecules among the processors

  mpiMolDivide();
#endif //is_mpi

  // create the atom and SRI arrays. Also initialize Molecule Stamp ID's

  makeSysArrays();

  // make and initialize the molecules (all but atomic coordinates)

  makeMolecules();

  for (k = 0; k < nInfo; k++){
    info[k].identArray = new int[info[k].n_atoms];
    for (i = 0; i < info[k].n_atoms; i++){
      info[k].identArray[i] = info[k].atoms[i]->getIdent();
    }
  }
}


void SimSetup::createFF(void){
  switch (ffCase){
    case FF_DUFF:
      the_ff = new DUFF();
      break;

    case FF_LJ:
      the_ff = new LJFF();
      break;

    case FF_EAM:
      the_ff = new EAM_FF();
      break;

    case FF_H2O:
      the_ff = new WATER();
      break;

    default:
      sprintf(painCave.errMsg,
              "SimSetup Error. Unrecognized force field in case statement.\n");
      painCave.isFatal = 1;
      simError();
  }

#ifdef IS_MPI
  strcpy(checkPointMsg, "ForceField creation successful");
  MPIcheckPoint();
#endif // is_mpi
}


void SimSetup::compList(void){
  int i;
  char* id;
  LinkedMolStamp* headStamp = new LinkedMolStamp();
  LinkedMolStamp* currentStamp = NULL;
  comp_stamps = new MoleculeStamp * [n_components];
  bool haveCutoffGroups;

  haveCutoffGroups = false;
  
  // make an array of molecule stamps that match the components used.
  // also extract the used stamps out into a separate linked list

  for (i = 0; i < nInfo; i++){
    info[i].nComponents = n_components;
    info[i].componentsNmol = components_nmol;
    info[i].compStamps = comp_stamps;
    info[i].headStamp = headStamp;
  }


  for (i = 0; i < n_components; i++){
    id = the_components[i]->getType();
    comp_stamps[i] = NULL;

    // check to make sure the component isn't already in the list

    comp_stamps[i] = headStamp->match(id);
    if (comp_stamps[i] == NULL){
      // extract the component from the list;

      currentStamp = stamps->extractMolStamp(id);
      if (currentStamp == NULL){
        sprintf(painCave.errMsg,
                "SimSetup error: Component \"%s\" was not found in the "
                "list of declared molecules\n",
                id);
        painCave.isFatal = 1;
        simError();
      }

      headStamp->add(currentStamp);
      comp_stamps[i] = headStamp->match(id);
    }

    if(comp_stamps[i]->getNCutoffGroups() > 0)
      haveCutoffGroups = true;    
  }
    
  for (i = 0; i < nInfo; i++)
    info[i].haveCutoffGroups = haveCutoffGroups;

#ifdef IS_MPI
  strcpy(checkPointMsg, "Component stamps successfully extracted\n");
  MPIcheckPoint();
#endif // is_mpi
}

void SimSetup::calcSysValues(void){
  int i;

  int* molMembershipArray;

  tot_atoms = 0;
  tot_bonds = 0;
  tot_bends = 0;
  tot_torsions = 0;
  tot_rigid = 0;
  for (i = 0; i < n_components; i++){
    tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
    tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
    tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
    tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
    tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
  }
  
  tot_SRI = tot_bonds + tot_bends + tot_torsions;
  molMembershipArray = new int[tot_atoms];

  for (i = 0; i < nInfo; i++){
    info[i].n_atoms = tot_atoms;
    info[i].n_bonds = tot_bonds;
    info[i].n_bends = tot_bends;
    info[i].n_torsions = tot_torsions;
    info[i].n_SRI = tot_SRI;
    info[i].n_mol = tot_nmol;

    info[i].molMembershipArray = molMembershipArray;
  }
}

#ifdef IS_MPI

void SimSetup::mpiMolDivide(void){
  int i, j, k;
  int localMol, allMol;
  int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
  int local_rigid;
  vector<int> globalMolIndex;

  mpiSim = new mpiSimulation(info);

  mpiSim->divideLabor();
  globalAtomIndex = mpiSim->getGlobalAtomIndex();
  //globalMolIndex = mpiSim->getGlobalMolIndex();

  // set up the local variables 

  mol2proc = mpiSim->getMolToProcMap();
  molCompType = mpiSim->getMolComponentType();

  allMol = 0;
  localMol = 0;
  local_atoms = 0;
  local_bonds = 0;
  local_bends = 0;
  local_torsions = 0;
  local_rigid = 0;
  globalAtomCounter = 0;

  for (i = 0; i < n_components; i++){
    for (j = 0; j < components_nmol[i]; j++){
      if (mol2proc[allMol] == worldRank){
        local_atoms += comp_stamps[i]->getNAtoms();
        local_bonds += comp_stamps[i]->getNBonds();
        local_bends += comp_stamps[i]->getNBends();
        local_torsions += comp_stamps[i]->getNTorsions();
        local_rigid += comp_stamps[i]->getNRigidBodies();
        localMol++;
      }      
      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
        info[0].molMembershipArray[globalAtomCounter] = allMol;
        globalAtomCounter++;
      }

      allMol++;
    }
  }
  local_SRI = local_bonds + local_bends + local_torsions;

  info[0].n_atoms = mpiSim->getMyNlocal();  
  

  if (local_atoms != info[0].n_atoms){
    sprintf(painCave.errMsg,
            "SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
            "\tlocalAtom (%d) are not equal.\n",
            info[0].n_atoms, local_atoms);
    painCave.isFatal = 1;
    simError();
  }

  info[0].n_bonds = local_bonds;
  info[0].n_bends = local_bends;
  info[0].n_torsions = local_torsions;
  info[0].n_SRI = local_SRI;
  info[0].n_mol = localMol;

  strcpy(checkPointMsg, "Passed nlocal consistency check.");
  MPIcheckPoint();
}

#endif // is_mpi


void SimSetup::makeSysArrays(void){
 
#ifndef IS_MPI
  int k, j;
#endif // is_mpi
  int i, l;

  Atom** the_atoms;
  Molecule* the_molecules;

  for (l = 0; l < nInfo; l++){
    // create the atom and short range interaction arrays

    the_atoms = new Atom * [info[l].n_atoms];
    the_molecules = new Molecule[info[l].n_mol];
    int molIndex;

    // initialize the molecule's stampID's

#ifdef IS_MPI


    molIndex = 0;
    for (i = 0; i < mpiSim->getTotNmol(); i++){
      if (mol2proc[i] == worldRank){
        the_molecules[molIndex].setStampID(molCompType[i]);
        the_molecules[molIndex].setMyIndex(molIndex);
        the_molecules[molIndex].setGlobalIndex(i);
        molIndex++;
      }
    }

#else // is_mpi

    molIndex = 0;
    globalAtomCounter = 0;
    for (i = 0; i < n_components; i++){
      for (j = 0; j < components_nmol[i]; j++){
        the_molecules[molIndex].setStampID(i);
        the_molecules[molIndex].setMyIndex(molIndex);
        the_molecules[molIndex].setGlobalIndex(molIndex);
        for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
          info[l].molMembershipArray[globalAtomCounter] = molIndex;
          globalAtomCounter++;
        }
        molIndex++;
      }
    }


#endif // is_mpi

    info[l].globalExcludes = new int;
    info[l].globalExcludes[0] = 0;
    
    // set the arrays into the SimInfo object

    info[l].atoms = the_atoms;
    info[l].molecules = the_molecules;
    info[l].nGlobalExcludes = 0;
    
    the_ff->setSimInfo(info);
  }
}

void SimSetup::makeIntegrator(void){
  int k;

  NVE<RealIntegrator>* myNVE = NULL;
  NVT<RealIntegrator>* myNVT = NULL;
  NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
  NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
  NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
  
  for (k = 0; k < nInfo; k++){
    switch (ensembleCase){
      case NVE_ENS:
        if (globals->haveZconstraints()){
          setupZConstraint(info[k]);
          myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
        }
        else{
          myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
        }
        
        info->the_integrator = myNVE;
        break;

      case NVT_ENS:
        if (globals->haveZconstraints()){
          setupZConstraint(info[k]);
          myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
        }
        else
          myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);

        myNVT->setTargetTemp(globals->getTargetTemp());

        if (globals->haveTauThermostat())
          myNVT->setTauThermostat(globals->getTauThermostat());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use the NVT\n"
                  "\tensemble, you must set tauThermostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        info->the_integrator = myNVT;
        break;

      case NPTi_ENS:
        if (globals->haveZconstraints()){
          setupZConstraint(info[k]);
          myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
        }
        else
          myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);

        myNPTi->setTargetTemp(globals->getTargetTemp());

        if (globals->haveTargetPressure())
          myNPTi->setTargetPressure(globals->getTargetPressure());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use a constant pressure\n"
                  "\tensemble, you must set targetPressure in the BASS file.\n");
          painCave.isFatal = 1;
          simError();
        }

        if (globals->haveTauThermostat())
          myNPTi->setTauThermostat(globals->getTauThermostat());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauThermostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        if (globals->haveTauBarostat())
          myNPTi->setTauBarostat(globals->getTauBarostat());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauBarostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        info->the_integrator = myNPTi;
        break;

      case NPTf_ENS:
        if (globals->haveZconstraints()){
          setupZConstraint(info[k]);
          myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
        }
        else
          myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);

        myNPTf->setTargetTemp(globals->getTargetTemp());

        if (globals->haveTargetPressure())
          myNPTf->setTargetPressure(globals->getTargetPressure());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use a constant pressure\n"
                  "\tensemble, you must set targetPressure in the BASS file.\n");
          painCave.isFatal = 1;
          simError();
        }    

        if (globals->haveTauThermostat())
          myNPTf->setTauThermostat(globals->getTauThermostat());

        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauThermostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        if (globals->haveTauBarostat())
          myNPTf->setTauBarostat(globals->getTauBarostat());

        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauBarostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        info->the_integrator = myNPTf;
        break;

      case NPTxyz_ENS:
        if (globals->haveZconstraints()){
          setupZConstraint(info[k]);
          myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
        }
        else
          myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);

        myNPTxyz->setTargetTemp(globals->getTargetTemp());

        if (globals->haveTargetPressure())
          myNPTxyz->setTargetPressure(globals->getTargetPressure());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use a constant pressure\n"
                  "\tensemble, you must set targetPressure in the BASS file.\n");
          painCave.isFatal = 1;
          simError();
        }    

        if (globals->haveTauThermostat())
          myNPTxyz->setTauThermostat(globals->getTauThermostat());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauThermostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        if (globals->haveTauBarostat())
          myNPTxyz->setTauBarostat(globals->getTauBarostat());
        else{
          sprintf(painCave.errMsg,
                  "SimSetup error: If you use an NPT\n"
                  "\tensemble, you must set tauBarostat.\n");
          painCave.isFatal = 1;
          simError();
        }

        info->the_integrator = myNPTxyz;
        break;

      default:
        sprintf(painCave.errMsg,
                "SimSetup Error. Unrecognized ensemble in case statement.\n");
        painCave.isFatal = 1;
        simError();
    }
  }
}

void SimSetup::initFortran(void){
  info[0].refreshSim();

  if (!strcmp(info[0].mixingRule, "standard")){
    the_ff->initForceField(LB_MIXING_RULE);
  }
  else if (!strcmp(info[0].mixingRule, "explicit")){
    the_ff->initForceField(EXPLICIT_MIXING_RULE);
  }
  else{
    sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
            info[0].mixingRule);
    painCave.isFatal = 1;
    simError();
  }


#ifdef IS_MPI
  strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
  MPIcheckPoint();
#endif // is_mpi
}

void SimSetup::setupZConstraint(SimInfo& theInfo){
  int nZConstraints;
  ZconStamp** zconStamp;

  if (globals->haveZconstraintTime()){
    //add sample time of z-constraint  into SimInfo's property list                    
    DoubleData* zconsTimeProp = new DoubleData();
    zconsTimeProp->setID(ZCONSTIME_ID);
    zconsTimeProp->setData(globals->getZconsTime());
    theInfo.addProperty(zconsTimeProp);
  }
  else{
    sprintf(painCave.errMsg,
            "ZConstraint error: If you use a ZConstraint,\n"
            "\tyou must set zconsTime.\n");
    painCave.isFatal = 1;
    simError();
  }

  //push zconsTol into siminfo, if user does not specify
  //value for zconsTol, a default value will be used
  DoubleData* zconsTol = new DoubleData();
  zconsTol->setID(ZCONSTOL_ID);
  if (globals->haveZconsTol()){
    zconsTol->setData(globals->getZconsTol());
  }
  else{
    double defaultZConsTol = 0.01;
    sprintf(painCave.errMsg,
            "ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
            "\tOOPSE will use a default value of %f.\n"
            "\tTo set the tolerance, use the zconsTol variable.\n",
            defaultZConsTol);
    painCave.isFatal = 0;
    simError();      

    zconsTol->setData(defaultZConsTol);
  }
  theInfo.addProperty(zconsTol);

  //set Force Subtraction Policy
  StringData* zconsForcePolicy = new StringData();
  zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);

  if (globals->haveZconsForcePolicy()){
    zconsForcePolicy->setData(globals->getZconsForcePolicy());
  }
  else{
    sprintf(painCave.errMsg,
            "ZConstraint Warning: No force subtraction policy was set.\n"
            "\tOOPSE will use PolicyByMass.\n"
            "\tTo set the policy, use the zconsForcePolicy variable.\n");
    painCave.isFatal = 0;
    simError(); 
    zconsForcePolicy->setData("BYMASS");
  }

  theInfo.addProperty(zconsForcePolicy);

  //set zcons gap
  DoubleData* zconsGap = new DoubleData();
  zconsGap->setID(ZCONSGAP_ID);

  if (globals->haveZConsGap()){
    zconsGap->setData(globals->getZconsGap());
    theInfo.addProperty(zconsGap);  
  }

  //set zcons fixtime
  DoubleData* zconsFixtime = new DoubleData();
  zconsFixtime->setID(ZCONSFIXTIME_ID);

  if (globals->haveZConsFixTime()){
    zconsFixtime->setData(globals->getZconsFixtime());
    theInfo.addProperty(zconsFixtime);  
  }

  //set zconsUsingSMD
  IntData* zconsUsingSMD = new IntData();
  zconsUsingSMD->setID(ZCONSUSINGSMD_ID);

  if (globals->haveZConsUsingSMD()){
    zconsUsingSMD->setData(globals->getZconsUsingSMD());
    theInfo.addProperty(zconsUsingSMD);  
  }

  //Determine the name of ouput file and add it into SimInfo's property list 
  //Be careful, do not use inFileName, since it is a pointer which
  //point to a string at master node, and slave nodes do not contain that string

  string zconsOutput(theInfo.finalName);

  zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";

  StringData* zconsFilename = new StringData();
  zconsFilename->setID(ZCONSFILENAME_ID);
  zconsFilename->setData(zconsOutput);

  theInfo.addProperty(zconsFilename);

  //setup index, pos and other parameters of z-constraint molecules
  nZConstraints = globals->getNzConstraints();
  theInfo.nZconstraints = nZConstraints;

  zconStamp = globals->getZconStamp();
  ZConsParaItem tempParaItem;

  ZConsParaData* zconsParaData = new ZConsParaData();
  zconsParaData->setID(ZCONSPARADATA_ID);

  for (int i = 0; i < nZConstraints; i++){
    tempParaItem.havingZPos = zconStamp[i]->haveZpos();
    tempParaItem.zPos = zconStamp[i]->getZpos();
    tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
    tempParaItem.kRatio = zconStamp[i]->getKratio();
    tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
    tempParaItem.cantVel = zconStamp[i]->getCantVel();    
    zconsParaData->addItem(tempParaItem);
  }

  //check the uniqueness of index  
  if(!zconsParaData->isIndexUnique()){
    sprintf(painCave.errMsg,
            "ZConstraint Error: molIndex is not unique!\n");
    painCave.isFatal = 1;
    simError(); 
  }

  //sort the parameters by index of molecules
  zconsParaData->sortByIndex();
  
  //push data into siminfo, therefore, we can retrieve later
  theInfo.addProperty(zconsParaData);
}

void SimSetup::makeMinimizer(){

  OOPSEMinimizer* myOOPSEMinimizer;
  MinimizerParameterSet* param;
  char minimizerName[100];
  
  for (int i = 0; i < nInfo; i++){
    
    //prepare parameter set for minimizer
    param = new MinimizerParameterSet();
    param->setDefaultParameter();

    if (globals->haveMinimizer()){
      param->setFTol(globals->getMinFTol());
    }

    if (globals->haveMinGTol()){
      param->setGTol(globals->getMinGTol());
    }

    if (globals->haveMinMaxIter()){
      param->setMaxIteration(globals->getMinMaxIter());
    }

    if (globals->haveMinWriteFrq()){
      param->setMaxIteration(globals->getMinMaxIter());
    }

    if (globals->haveMinWriteFrq()){
      param->setWriteFrq(globals->getMinWriteFrq());
    }
    
    if (globals->haveMinStepSize()){
      param->setStepSize(globals->getMinStepSize());
    }

    if (globals->haveMinLSMaxIter()){
      param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
    }    

    if (globals->haveMinLSTol()){
      param->setLineSearchTol(globals->getMinLSTol());
    }     

    strcpy(minimizerName, globals->getMinimizer());

    if (!strcasecmp(minimizerName, "CG")){
      myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
    }
    else if (!strcasecmp(minimizerName, "SD")){
    //myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
      myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
    }
    else{
          sprintf(painCave.errMsg,
                  "SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
          painCave.isFatal = 0;
          simError();

      myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);          
    }
     info[i].the_integrator = myOOPSEMinimizer;

     //store the minimizer into simInfo
     info[i].the_minimizer = myOOPSEMinimizer;
     info[i].has_minimizer = true;
  }

}
Revision:	1180
Committed:	Thu May 20 20:24:07 2004 UTC (20 years, 4 months ago) by chrisfen
File size:	54684 byte(s)
Log Message:	Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration. By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files. Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.