OOPSE/libmdtools/SimInfo.cpp

#include <cstdlib>
#include <cstring>
#include <cmath>

#include <iostream>
using namespace std;

#include "SimInfo.hpp"
#define __C
#include "fSimulation.h"
#include "simError.h"

#include "fortranWrappers.hpp"

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

inline double roundMe( double x ){
  return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
}
          

SimInfo* currentInfo;

SimInfo::SimInfo(){
  excludes = NULL;
  n_constraints = 0;
  nZconstraints = 0;
  n_oriented = 0;
  n_dipoles = 0;
  ndf = 0;
  ndfRaw = 0;
  nZconstraints = 0;
  the_integrator = NULL;
  setTemp = 0;
  thermalTime = 0.0;
  currentTime = 0.0;
  rCut = 0.0;
  origRcut = -1.0;
  ecr = 0.0;
  origEcr = -1.0;
  est = 0.0;
  oldEcr = 0.0;
  oldRcut = 0.0;

  haveOrigRcut = 0;
  haveOrigEcr = 0;
  boxIsInit = 0;
  
  resetTime = 1e99;
  

  usePBC = 0;
  useLJ = 0; 
  useSticky = 0;
  useDipole = 0;
  useReactionField = 0;
  useGB = 0;
  useEAM = 0;

  myConfiguration = new SimState();

  wrapMeSimInfo( this );
}


SimInfo::~SimInfo(){

  delete myConfiguration;

  map<string, GenericData*>::iterator i;
  
  for(i = properties.begin(); i != properties.end(); i++)
    delete (*i).second;
    
}

void SimInfo::setBox(double newBox[3]) {
  
  int i, j;
  double tempMat[3][3];

  for(i=0; i<3; i++) 
    for (j=0; j<3; j++) tempMat[i][j] = 0.0;;

  tempMat[0][0] = newBox[0];
  tempMat[1][1] = newBox[1];
  tempMat[2][2] = newBox[2];

  setBoxM( tempMat );

}

void SimInfo::setBoxM( double theBox[3][3] ){
  
  int i, j, status;
  double smallestBoxL, maxCutoff;
  double FortranHmat[9]; // to preserve compatibility with Fortran the
                         // ordering in the array is as follows:
                         // [ 0 3 6 ]
                         // [ 1 4 7 ]
                         // [ 2 5 8 ]
  double FortranHmatInv[9]; // the inverted Hmat (for Fortran);

  
  if( !boxIsInit ) boxIsInit = 1;

  for(i=0; i < 3; i++) 
    for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
  
  calcBoxL();
  calcHmatInv();

  for(i=0; i < 3; i++) {
    for (j=0; j < 3; j++) {
      FortranHmat[3*j + i] = Hmat[i][j];
      FortranHmatInv[3*j + i] = HmatInv[i][j];
    }
  }

  setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
 
}
 

void SimInfo::getBoxM (double theBox[3][3]) {

  int i, j;
  for(i=0; i<3; i++) 
    for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j];
}


void SimInfo::scaleBox(double scale) {
  double theBox[3][3];
  int i, j;

  // cerr << "Scaling box by " << scale << "\n";

  for(i=0; i<3; i++) 
    for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;

  setBoxM(theBox);

}

void SimInfo::calcHmatInv( void ) {
  
  int i,j;
  double smallDiag;
  double tol;
  double sanity[3][3];

  invertMat3( Hmat, HmatInv );

  // Check the inverse to make sure it is sane:

  matMul3( Hmat, HmatInv, sanity );
    
  // check to see if Hmat is orthorhombic
  
  smallDiag = Hmat[0][0];
  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
  tol = smallDiag * 1E-6;

  orthoRhombic = 1;
  
  for (i = 0; i < 3; i++ ) {
    for (j = 0 ; j < 3; j++) {
      if (i != j) {
        if (orthoRhombic) {
          if (Hmat[i][j] >= tol) orthoRhombic = 0;
        }        
      }
    }
  }
}

double SimInfo::matDet3(double a[3][3]) {
  int i, j, k;
  double determinant;

  determinant = 0.0;

  for(i = 0; i < 3; i++) {
    j = (i+1)%3;
    k = (i+2)%3;

    determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]);
  }

  return determinant;
}

void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
  
  int  i, j, k, l, m, n;
  double determinant;

  determinant = matDet3( a );

  if (determinant == 0.0) {
    sprintf( painCave.errMsg,
             "Can't invert a matrix with a zero determinant!\n");
    painCave.isFatal = 1;
    simError();
  }

  for (i=0; i < 3; i++) {
    j = (i+1)%3;
    k = (i+2)%3;
    for(l = 0; l < 3; l++) {
      m = (l+1)%3;
      n = (l+2)%3;
      
      b[l][i] = (a[j][m]*a[k][n] - a[j][n]*a[k][m]) / determinant;
    }
  }
}

void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) {
  double r00, r01, r02, r10, r11, r12, r20, r21, r22;

  r00 = a[0][0]*b[0][0] + a[0][1]*b[1][0] + a[0][2]*b[2][0];
  r01 = a[0][0]*b[0][1] + a[0][1]*b[1][1] + a[0][2]*b[2][1];
  r02 = a[0][0]*b[0][2] + a[0][1]*b[1][2] + a[0][2]*b[2][2];
  
  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
  
  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
  
  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
}

void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
  double a0, a1, a2;

  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];

  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
}

void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
  double temp[3][3];
  int i, j;

  for (i = 0; i < 3; i++) {
    for (j = 0; j < 3; j++) {
      temp[j][i] = in[i][j];
    }
  }
  for (i = 0; i < 3; i++) {
    for (j = 0; j < 3; j++) {
      out[i][j] = temp[i][j];
    }
  }
}
  
void SimInfo::printMat3(double A[3][3] ){

  std::cerr 
            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
}

void SimInfo::printMat9(double A[9] ){

  std::cerr 
            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
}


void SimInfo::crossProduct3(double a[3],double b[3], double out[3]){

      out[0] = a[1] * b[2] - a[2] * b[1];
      out[1] = a[2] * b[0] - a[0] * b[2] ;
      out[2] = a[0] * b[1] - a[1] * b[0];
      
}

double SimInfo::dotProduct3(double a[3], double b[3]){
  return a[0]*b[0] + a[1]*b[1]+ a[2]*b[2];
}

double SimInfo::length3(double a[3]){
  return sqrt(a[0]*a[0] + a[1]*a[1] + a[2]*a[2]);
}

void SimInfo::calcBoxL( void ){

  double dx, dy, dz, dsq;
  int i;

  // boxVol = Determinant of Hmat

  boxVol = matDet3( Hmat );

  // boxLx
  
  dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
  dsq = dx*dx + dy*dy + dz*dz;
  boxL[0] = sqrt( dsq );
  //maxCutoff = 0.5 * boxL[0];

  // boxLy
  
  dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
  dsq = dx*dx + dy*dy + dz*dz;
  boxL[1] = sqrt( dsq );
  //if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];


  // boxLz
  
  dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
  dsq = dx*dx + dy*dy + dz*dz;
  boxL[2] = sqrt( dsq );
  //if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];

  //calculate the max cutoff
  maxCutoff =  calcMaxCutOff(); 
  
  checkCutOffs();

}


double SimInfo::calcMaxCutOff(){

  double ri[3], rj[3], rk[3];
  double rij[3], rjk[3], rki[3];
  double minDist;

  ri[0] = Hmat[0][0];
  ri[1] = Hmat[1][0];
  ri[2] = Hmat[2][0];

  rj[0] = Hmat[0][1];
  rj[1] = Hmat[1][1];
  rj[2] = Hmat[2][1];

  rk[0] = Hmat[0][2];
  rk[1] = Hmat[1][2];
  rk[2] = Hmat[2][2];
  
  crossProduct3(ri,rj, rij);
  distXY = dotProduct3(rk,rij) / length3(rij);

  crossProduct3(rj,rk, rjk);
  distYZ = dotProduct3(ri,rjk) / length3(rjk);

  crossProduct3(rk,ri, rki);
  distZX = dotProduct3(rj,rki) / length3(rki);

  minDist = min(min(distXY, distYZ), distZX);
  return minDist/2;
  
}

void SimInfo::wrapVector( double thePos[3] ){

  int i, j, k;
  double scaled[3];

  if( !orthoRhombic ){
    // calc the scaled coordinates.
  

    matVecMul3(HmatInv, thePos, scaled);
    
    for(i=0; i<3; i++)
      scaled[i] -= roundMe(scaled[i]);
    
    // calc the wrapped real coordinates from the wrapped scaled coordinates
    
    matVecMul3(Hmat, scaled, thePos);

  }
  else{
    // calc the scaled coordinates.
    
    for(i=0; i<3; i++)
      scaled[i] = thePos[i]*HmatInv[i][i];
    
    // wrap the scaled coordinates
    
    for(i=0; i<3; i++)
      scaled[i] -= roundMe(scaled[i]);
    
    // calc the wrapped real coordinates from the wrapped scaled coordinates
    
    for(i=0; i<3; i++)
      thePos[i] = scaled[i]*Hmat[i][i];
  }
    
}


int SimInfo::getNDF(){
  int ndf_local, ndf;
  
  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;

#ifdef IS_MPI
  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndf = ndf_local;
#endif

  ndf = ndf - 3 - nZconstraints;

  return ndf;
}

int SimInfo::getNDFraw() {
  int ndfRaw_local, ndfRaw;

  // Raw degrees of freedom that we have to set
  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
  
#ifdef IS_MPI
  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndfRaw = ndfRaw_local;
#endif

  return ndfRaw;
}

int SimInfo::getNDFtranslational() {
  int ndfTrans_local, ndfTrans;

  ndfTrans_local = 3 * n_atoms - n_constraints;

#ifdef IS_MPI
  MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndfTrans = ndfTrans_local;
#endif

  ndfTrans = ndfTrans - 3 - nZconstraints;

  return ndfTrans;
}

void SimInfo::refreshSim(){

  simtype fInfo;
  int isError;
  int n_global;
  int* excl;

  fInfo.dielect = 0.0;

  if( useDipole ){
    if( useReactionField )fInfo.dielect = dielectric;
  }

  fInfo.SIM_uses_PBC = usePBC;
  //fInfo.SIM_uses_LJ = 0;
  fInfo.SIM_uses_LJ = useLJ;
  fInfo.SIM_uses_sticky = useSticky;
  //fInfo.SIM_uses_sticky = 0;
  fInfo.SIM_uses_dipoles = useDipole;
  //fInfo.SIM_uses_dipoles = 0;
  //fInfo.SIM_uses_RF = useReactionField;
  fInfo.SIM_uses_RF = 0;
  fInfo.SIM_uses_GB = useGB;
  fInfo.SIM_uses_EAM = useEAM;

  excl = Exclude::getArray();

#ifdef IS_MPI
  n_global = mpiSim->getTotAtoms();
#else
  n_global = n_atoms;
#endif

  isError = 0;

  setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, 
                  &nGlobalExcludes, globalExcludes, molMembershipArray, 
                  &isError );

  if( isError ){

    sprintf( painCave.errMsg,
             "There was an error setting the simulation information in fortran.\n" );
    painCave.isFatal = 1;
    simError();
  }

#ifdef IS_MPI
  sprintf( checkPointMsg,
           "succesfully sent the simulation information to fortran.\n");
  MPIcheckPoint();
#endif // is_mpi

  this->ndf = this->getNDF();
  this->ndfRaw = this->getNDFraw();
  this->ndfTrans = this->getNDFtranslational();
}


void SimInfo::setRcut( double theRcut ){

  if( !haveOrigRcut ){
    haveOrigRcut = 1;
    origRcut = theRcut;
  }

  rCut = theRcut;
  checkCutOffs();
}

void SimInfo::setEcr( double theEcr ){

  if( !haveOrigEcr ){
    haveOrigEcr = 1;
    origEcr = theEcr;
  }

  ecr = theEcr;
  checkCutOffs();
}

void SimInfo::setEcr( double theEcr, double theEst ){

  est = theEst;
  setEcr( theEcr );
}


void SimInfo::checkCutOffs( void ){

  int cutChanged = 0;
  
  if( boxIsInit ){
    
    //we need to check cutOffs against the box

    //detect the change of rCut
    if(( maxCutoff > rCut )&&(usePBC)){
      if( rCut < origRcut ){
        rCut = origRcut;
        
        if (rCut > maxCutoff)
          rCut = maxCutoff;
  
          sprintf( painCave.errMsg,
                    "New Box size is setting the long range cutoff radius "
                    "to %lf at time %lf\n",
                    rCut, currentTime );
          painCave.isFatal = 0;
          simError();
      }
    }
    else if ((rCut > maxCutoff)&&(usePBC)) {
      sprintf( painCave.errMsg,
               "New Box size is setting the long range cutoff radius "
               "to %lf at time %lf\n",
               maxCutoff, currentTime );
      painCave.isFatal = 0;
      simError();
      rCut = maxCutoff;
    }


    //detect the change of ecr
    if( maxCutoff > ecr ){
      if( ecr < origEcr ){
        ecr = origEcr;
        if (ecr > maxCutoff) ecr = maxCutoff;
  
          sprintf( painCave.errMsg,
                    "New Box size is setting the electrostaticCutoffRadius "
                    "to %lf at time %lf\n",
                    ecr, currentTime );
            painCave.isFatal = 0;
            simError();
      }
    }
    else if( ecr > maxCutoff){
      sprintf( painCave.errMsg,
               "New Box size is setting the electrostaticCutoffRadius "
               "to %lf at time %lf\n",
               maxCutoff, currentTime  );
      painCave.isFatal = 0;
      simError();      
      ecr = maxCutoff;
    }

    if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
    
    // rlist is the 1.0 plus max( rcut, ecr )
    
    ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
    
    if( cutChanged ){
      
      notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
    }
    
    oldEcr = ecr;
    oldRcut = rCut;
    
  } else {
    // initialize this stuff before using it, OK?
    sprintf( painCave.errMsg,
             "Trying to check cutoffs without a box. Be smarter.\n" );
    painCave.isFatal = 1;
    simError();      
  }
  
}

void SimInfo::addProperty(GenericData* prop){

  map<string, GenericData*>::iterator result;
  result = properties.find(prop->getID());
  
  //we can't simply use  properties[prop->getID()] = prop,
  //it will cause memory leak if we already contain a propery which has the same name of prop
  
  if(result != properties.end()){
    
    delete (*result).second;
    (*result).second = prop;
      
  }
  else{

    properties[prop->getID()] = prop;

  }
    
}

GenericData* SimInfo::getProperty(const string& propName){
 
  map<string, GenericData*>::iterator result;
  
  //string lowerCaseName = ();
  
  result = properties.find(propName);
  
  if(result != properties.end()) 
    return (*result).second;  
  else   
    return NULL;  
}

vector<GenericData*> SimInfo::getProperties(){

  vector<GenericData*> result;
  map<string, GenericData*>::iterator i;
  
  for(i = properties.begin(); i != properties.end(); i++)
    result.push_back((*i).second);
    
  return result;
}

double SimInfo::matTrace3(double m[3][3]){
  double trace;
  trace = m[0][0] + m[1][1] + m[2][2];

  return trace;
}
Revision:	781
Committed:	Mon Sep 22 23:07:57 2003 UTC (20 years, 9 months ago) by tim
File size:	14402 byte(s)
Log Message:	fix bug in calculating maxCutoff
#	User	Rev	Content
1	mmeineke	377	#include <cstdlib>
2			#include <cstring>
3	mmeineke	568	#include <cmath>
4	mmeineke	377
5	mmeineke	572	#include <iostream>
6			using namespace std;
7	mmeineke	377
8			#include "SimInfo.hpp"
9			#define __C
10			#include "fSimulation.h"
11			#include "simError.h"
12
13			#include "fortranWrappers.hpp"
14
15	gezelter	490	#ifdef IS_MPI
16			#include "mpiSimulation.hpp"
17			#endif
18
19	mmeineke	572	inline double roundMe( double x ){
20			return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
21			}
22
23
24	mmeineke	377	SimInfo* currentInfo;
25
26			SimInfo::SimInfo(){
27			excludes = NULL;
28			n_constraints = 0;
29	tim	699	nZconstraints = 0;
30	mmeineke	377	n_oriented = 0;
31			n_dipoles = 0;
32	gezelter	458	ndf = 0;
33			ndfRaw = 0;
34	mmeineke	674	nZconstraints = 0;
35	mmeineke	377	the_integrator = NULL;
36			setTemp = 0;
37			thermalTime = 0.0;
38	mmeineke	642	currentTime = 0.0;
39	mmeineke	420	rCut = 0.0;
40	mmeineke	690	origRcut = -1.0;
41	mmeineke	618	ecr = 0.0;
42	mmeineke	690	origEcr = -1.0;
43	mmeineke	619	est = 0.0;
44	mmeineke	626	oldEcr = 0.0;
45			oldRcut = 0.0;
46	mmeineke	377
47	mmeineke	626	haveOrigRcut = 0;
48			haveOrigEcr = 0;
49			boxIsInit = 0;
50
51	tim	781	resetTime = 1e99;
52	mmeineke	626
53
54	mmeineke	377	usePBC = 0;
55			useLJ = 0;
56			useSticky = 0;
57			useDipole = 0;
58			useReactionField = 0;
59			useGB = 0;
60			useEAM = 0;
61
62	mmeineke	670	myConfiguration = new SimState();
63
64	gezelter	457	wrapMeSimInfo( this );
65			}
66	mmeineke	377
67	mmeineke	670
68	tim	660	SimInfo::~SimInfo(){
69
70	mmeineke	670	delete myConfiguration;
71
72	tim	660	map<string, GenericData*>::iterator i;
73
74			for(i = properties.begin(); i != properties.end(); i++)
75			delete (*i).second;
76	mmeineke	670
77	tim	660	}
78
79	gezelter	457	void SimInfo::setBox(double newBox[3]) {
80	mmeineke	586
81	gezelter	588	int i, j;
82			double tempMat[3][3];
83	gezelter	463
84	gezelter	588	for(i=0; i<3; i++)
85			for (j=0; j<3; j++) tempMat[i][j] = 0.0;;
86	gezelter	463
87	gezelter	588	tempMat[0][0] = newBox[0];
88			tempMat[1][1] = newBox[1];
89			tempMat[2][2] = newBox[2];
90	gezelter	463
91	mmeineke	586	setBoxM( tempMat );
92	mmeineke	568
93	gezelter	457	}
94	mmeineke	377
95	gezelter	588	void SimInfo::setBoxM( double theBox[3][3] ){
96	mmeineke	568
97	gezelter	588	int i, j, status;
98	mmeineke	568	double smallestBoxL, maxCutoff;
99	gezelter	588	double FortranHmat[9]; // to preserve compatibility with Fortran the
100			// ordering in the array is as follows:
101			// [ 0 3 6 ]
102			// [ 1 4 7 ]
103			// [ 2 5 8 ]
104			double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
105	mmeineke	568
106	mmeineke	626
107			if( !boxIsInit ) boxIsInit = 1;
108	mmeineke	586
109	gezelter	588	for(i=0; i < 3; i++)
110			for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
111
112	mmeineke	568	calcBoxL();
113	gezelter	588	calcHmatInv();
114	mmeineke	568
115	gezelter	588	for(i=0; i < 3; i++) {
116			for (j=0; j < 3; j++) {
117			FortranHmat[3*j + i] = Hmat[i][j];
118			FortranHmatInv[3*j + i] = HmatInv[i][j];
119			}
120			}
121	mmeineke	586
122	mmeineke	590	setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
123	mmeineke	568
124	mmeineke	377	}
125	gezelter	458
126	mmeineke	568
127	gezelter	588	void SimInfo::getBoxM (double theBox[3][3]) {
128	mmeineke	568
129	gezelter	588	int i, j;
130			for(i=0; i<3; i++)
131			for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j];
132	mmeineke	568	}
133
134	gezelter	574
135			void SimInfo::scaleBox(double scale) {
136	gezelter	588	double theBox[3][3];
137			int i, j;
138	gezelter	574
139	gezelter	617	// cerr << "Scaling box by " << scale << "\n";
140	mmeineke	586
141	gezelter	588	for(i=0; i<3; i++)
142			for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
143	gezelter	574
144			setBoxM(theBox);
145
146			}
147
148	gezelter	588	void SimInfo::calcHmatInv( void ) {
149	mmeineke	590
150			int i,j;
151	mmeineke	569	double smallDiag;
152			double tol;
153			double sanity[3][3];
154	mmeineke	568
155	gezelter	588	invertMat3( Hmat, HmatInv );
156	mmeineke	568
157	gezelter	588	// Check the inverse to make sure it is sane:
158	mmeineke	568
159	gezelter	588	matMul3( Hmat, HmatInv, sanity );
160
161			// check to see if Hmat is orthorhombic
162	mmeineke	568
163	gezelter	588	smallDiag = Hmat[0][0];
164			if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
165			if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
166			tol = smallDiag * 1E-6;
167	mmeineke	568
168	gezelter	588	orthoRhombic = 1;
169	mmeineke	568
170	gezelter	588	for (i = 0; i < 3; i++ ) {
171			for (j = 0 ; j < 3; j++) {
172			if (i != j) {
173			if (orthoRhombic) {
174			if (Hmat[i][j] >= tol) orthoRhombic = 0;
175			}
176			}
177	mmeineke	568	}
178			}
179	gezelter	588	}
180	mmeineke	569
181	gezelter	588	double SimInfo::matDet3(double a[3][3]) {
182			int i, j, k;
183			double determinant;
184	mmeineke	569
185	gezelter	588	determinant = 0.0;
186
187			for(i = 0; i < 3; i++) {
188			j = (i+1)%3;
189			k = (i+2)%3;
190
191			determinant += a[0][i] * (a[1][j]a[2][k] - a[1][k]a[2][j]);
192	mmeineke	569	}
193
194	gezelter	588	return determinant;
195			}
196	mmeineke	569
197	gezelter	588	void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
198	mmeineke	569
199	gezelter	588	int i, j, k, l, m, n;
200			double determinant;
201	mmeineke	569
202	gezelter	588	determinant = matDet3( a );
203
204			if (determinant == 0.0) {
205			sprintf( painCave.errMsg,
206			"Can't invert a matrix with a zero determinant!\n");
207			painCave.isFatal = 1;
208			simError();
209			}
210
211			for (i=0; i < 3; i++) {
212			j = (i+1)%3;
213			k = (i+2)%3;
214			for(l = 0; l < 3; l++) {
215			m = (l+1)%3;
216			n = (l+2)%3;
217
218			b[l][i] = (a[j][m]a[k][n] - a[j][n]a[k][m]) / determinant;
219	mmeineke	569	}
220			}
221	mmeineke	568	}
222
223	gezelter	588	void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) {
224			double r00, r01, r02, r10, r11, r12, r20, r21, r22;
225
226			r00 = a[0][0]b[0][0] + a[0][1]b[1][0] + a[0][2]*b[2][0];
227			r01 = a[0][0]b[0][1] + a[0][1]b[1][1] + a[0][2]*b[2][1];
228			r02 = a[0][0]b[0][2] + a[0][1]b[1][2] + a[0][2]*b[2][2];
229
230			r10 = a[1][0]b[0][0] + a[1][1]b[1][0] + a[1][2]*b[2][0];
231			r11 = a[1][0]b[0][1] + a[1][1]b[1][1] + a[1][2]*b[2][1];
232			r12 = a[1][0]b[0][2] + a[1][1]b[1][2] + a[1][2]*b[2][2];
233
234			r20 = a[2][0]b[0][0] + a[2][1]b[1][0] + a[2][2]*b[2][0];
235			r21 = a[2][0]b[0][1] + a[2][1]b[1][1] + a[2][2]*b[2][1];
236			r22 = a[2][0]b[0][2] + a[2][1]b[1][2] + a[2][2]*b[2][2];
237
238			c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
239			c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
240			c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
241			}
242
243			void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
244			double a0, a1, a2;
245
246			a0 = inVec[0]; a1 = inVec[1]; a2 = inVec[2];
247
248			outVec[0] = m[0][0]a0 + m[0][1]a1 + m[0][2]*a2;
249			outVec[1] = m[1][0]a0 + m[1][1]a1 + m[1][2]*a2;
250			outVec[2] = m[2][0]a0 + m[2][1]a1 + m[2][2]*a2;
251			}
252	mmeineke	597
253			void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
254			double temp[3][3];
255			int i, j;
256
257			for (i = 0; i < 3; i++) {
258			for (j = 0; j < 3; j++) {
259			temp[j][i] = in[i][j];
260			}
261			}
262			for (i = 0; i < 3; i++) {
263			for (j = 0; j < 3; j++) {
264			out[i][j] = temp[i][j];
265			}
266			}
267			}
268	gezelter	588
269	mmeineke	597	void SimInfo::printMat3(double A[3][3] ){
270
271			std::cerr
272			<< "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
273			<< "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
274			<< "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
275			}
276
277			void SimInfo::printMat9(double A[9] ){
278
279			std::cerr
280			<< "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
281			<< "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
282			<< "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
283			}
284
285	tim	781
286			void SimInfo::crossProduct3(double a[3],double b[3], double out[3]){
287
288			out[0] = a[1] * b[2] - a[2] * b[1];
289			out[1] = a[2] * b[0] - a[0] * b[2] ;
290			out[2] = a[0] * b[1] - a[1] * b[0];
291
292			}
293
294			double SimInfo::dotProduct3(double a[3], double b[3]){
295			return a[0]b[0] + a[1]b[1]+ a[2]*b[2];
296			}
297
298			double SimInfo::length3(double a[3]){
299			return sqrt(a[0]a[0] + a[1]a[1] + a[2]*a[2]);
300			}
301
302	mmeineke	568	void SimInfo::calcBoxL( void ){
303
304			double dx, dy, dz, dsq;
305			int i;
306
307	gezelter	588	// boxVol = Determinant of Hmat
308	mmeineke	568
309	gezelter	588	boxVol = matDet3( Hmat );
310	mmeineke	568
311			// boxLx
312
313	gezelter	588	dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
314	mmeineke	568	dsq = dxdx + dydy + dz*dz;
315	gezelter	621	boxL[0] = sqrt( dsq );
316	tim	781	//maxCutoff = 0.5 * boxL[0];
317	mmeineke	568
318			// boxLy
319
320	gezelter	588	dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
321	mmeineke	568	dsq = dxdx + dydy + dz*dz;
322	gezelter	621	boxL[1] = sqrt( dsq );
323	tim	781	//if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
324	mmeineke	568
325	tim	781
326	mmeineke	568	// boxLz
327
328	gezelter	588	dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
329	mmeineke	568	dsq = dxdx + dydy + dz*dz;
330	gezelter	621	boxL[2] = sqrt( dsq );
331	tim	781	//if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
332
333			//calculate the max cutoff
334			maxCutoff = calcMaxCutOff();
335	chuckv	669
336			checkCutOffs();
337	mmeineke	626
338	mmeineke	568	}
339
340
341	tim	781	double SimInfo::calcMaxCutOff(){
342
343			double ri[3], rj[3], rk[3];
344			double rij[3], rjk[3], rki[3];
345			double minDist;
346
347			ri[0] = Hmat[0][0];
348			ri[1] = Hmat[1][0];
349			ri[2] = Hmat[2][0];
350
351			rj[0] = Hmat[0][1];
352			rj[1] = Hmat[1][1];
353			rj[2] = Hmat[2][1];
354
355			rk[0] = Hmat[0][2];
356			rk[1] = Hmat[1][2];
357			rk[2] = Hmat[2][2];
358
359			crossProduct3(ri,rj, rij);
360			distXY = dotProduct3(rk,rij) / length3(rij);
361
362			crossProduct3(rj,rk, rjk);
363			distYZ = dotProduct3(ri,rjk) / length3(rjk);
364
365			crossProduct3(rk,ri, rki);
366			distZX = dotProduct3(rj,rki) / length3(rki);
367
368			minDist = min(min(distXY, distYZ), distZX);
369			return minDist/2;
370
371			}
372
373	mmeineke	568	void SimInfo::wrapVector( double thePos[3] ){
374
375			int i, j, k;
376			double scaled[3];
377
378	mmeineke	569	if( !orthoRhombic ){
379			// calc the scaled coordinates.
380	gezelter	588
381
382			matVecMul3(HmatInv, thePos, scaled);
383	mmeineke	569
384			for(i=0; i<3; i++)
385	mmeineke	572	scaled[i] -= roundMe(scaled[i]);
386	mmeineke	569
387			// calc the wrapped real coordinates from the wrapped scaled coordinates
388
389	gezelter	588	matVecMul3(Hmat, scaled, thePos);
390
391	mmeineke	569	}
392			else{
393			// calc the scaled coordinates.
394
395			for(i=0; i<3; i++)
396	gezelter	588	scaled[i] = thePos[i]*HmatInv[i][i];
397	mmeineke	569
398			// wrap the scaled coordinates
399
400			for(i=0; i<3; i++)
401	mmeineke	572	scaled[i] -= roundMe(scaled[i]);
402	mmeineke	569
403			// calc the wrapped real coordinates from the wrapped scaled coordinates
404
405			for(i=0; i<3; i++)
406	gezelter	588	thePos[i] = scaled[i]*Hmat[i][i];
407	mmeineke	569	}
408
409	mmeineke	568	}
410
411
412	gezelter	458	int SimInfo::getNDF(){
413			int ndf_local, ndf;
414	gezelter	457
415	gezelter	458	ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
416
417			#ifdef IS_MPI
418			MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
419			#else
420			ndf = ndf_local;
421			#endif
422
423	mmeineke	674	ndf = ndf - 3 - nZconstraints;
424	gezelter	458
425			return ndf;
426			}
427
428			int SimInfo::getNDFraw() {
429			int ndfRaw_local, ndfRaw;
430
431			// Raw degrees of freedom that we have to set
432			ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
433
434			#ifdef IS_MPI
435			MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
436			#else
437			ndfRaw = ndfRaw_local;
438			#endif
439
440			return ndfRaw;
441			}
442	tim	767
443			int SimInfo::getNDFtranslational() {
444			int ndfTrans_local, ndfTrans;
445
446			ndfTrans_local = 3 * n_atoms - n_constraints;
447
448			#ifdef IS_MPI
449			MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
450			#else
451			ndfTrans = ndfTrans_local;
452			#endif
453
454			ndfTrans = ndfTrans - 3 - nZconstraints;
455
456			return ndfTrans;
457			}
458
459	mmeineke	377	void SimInfo::refreshSim(){
460
461			simtype fInfo;
462			int isError;
463	gezelter	490	int n_global;
464	mmeineke	424	int* excl;
465	mmeineke	626
466	mmeineke	469	fInfo.dielect = 0.0;
467	mmeineke	377
468	mmeineke	469	if( useDipole ){
469			if( useReactionField )fInfo.dielect = dielectric;
470			}
471
472	mmeineke	377	fInfo.SIM_uses_PBC = usePBC;
473	mmeineke	443	//fInfo.SIM_uses_LJ = 0;
474	chuckv	439	fInfo.SIM_uses_LJ = useLJ;
475	mmeineke	443	fInfo.SIM_uses_sticky = useSticky;
476			//fInfo.SIM_uses_sticky = 0;
477	chuckv	482	fInfo.SIM_uses_dipoles = useDipole;
478			//fInfo.SIM_uses_dipoles = 0;
479	mmeineke	443	//fInfo.SIM_uses_RF = useReactionField;
480			fInfo.SIM_uses_RF = 0;
481	mmeineke	377	fInfo.SIM_uses_GB = useGB;
482			fInfo.SIM_uses_EAM = useEAM;
483
484	mmeineke	424	excl = Exclude::getArray();
485	mmeineke	377
486	gezelter	490	#ifdef IS_MPI
487			n_global = mpiSim->getTotAtoms();
488			#else
489			n_global = n_atoms;
490			#endif
491
492	mmeineke	377	isError = 0;
493
494	gezelter	490	setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
495	gezelter	483	&nGlobalExcludes, globalExcludes, molMembershipArray,
496			&isError );
497	mmeineke	377
498			if( isError ){
499
500			sprintf( painCave.errMsg,
501			"There was an error setting the simulation information in fortran.\n" );
502			painCave.isFatal = 1;
503			simError();
504			}
505
506			#ifdef IS_MPI
507			sprintf( checkPointMsg,
508			"succesfully sent the simulation information to fortran.\n");
509			MPIcheckPoint();
510			#endif // is_mpi
511	gezelter	458
512	gezelter	474	this->ndf = this->getNDF();
513			this->ndfRaw = this->getNDFraw();
514	tim	767	this->ndfTrans = this->getNDFtranslational();
515	mmeineke	377	}
516
517	mmeineke	626
518			void SimInfo::setRcut( double theRcut ){
519
520			if( !haveOrigRcut ){
521			haveOrigRcut = 1;
522			origRcut = theRcut;
523			}
524
525			rCut = theRcut;
526			checkCutOffs();
527			}
528
529			void SimInfo::setEcr( double theEcr ){
530
531			if( !haveOrigEcr ){
532			haveOrigEcr = 1;
533			origEcr = theEcr;
534			}
535
536			ecr = theEcr;
537			checkCutOffs();
538			}
539
540			void SimInfo::setEcr( double theEcr, double theEst ){
541
542			est = theEst;
543			setEcr( theEcr );
544			}
545
546
547			void SimInfo::checkCutOffs( void ){
548
549			int cutChanged = 0;
550	gezelter	770
551	mmeineke	626	if( boxIsInit ){
552
553			//we need to check cutOffs against the box
554	tim	781
555			//detect the change of rCut
556	chuckv	669	if(( maxCutoff > rCut )&&(usePBC)){
557	mmeineke	626	if( rCut < origRcut ){
558	tim	781	rCut = origRcut;
559
560			if (rCut > maxCutoff)
561			rCut = maxCutoff;
562
563			sprintf( painCave.errMsg,
564			"New Box size is setting the long range cutoff radius "
565			"to %lf at time %lf\n",
566			rCut, currentTime );
567			painCave.isFatal = 0;
568			simError();
569	mmeineke	626	}
570			}
571	tim	781	else if ((rCut > maxCutoff)&&(usePBC)) {
572	mmeineke	626	sprintf( painCave.errMsg,
573			"New Box size is setting the long range cutoff radius "
574	tim	781	"to %lf at time %lf\n",
575	gezelter	770	maxCutoff, currentTime );
576	mmeineke	626	painCave.isFatal = 0;
577			simError();
578			rCut = maxCutoff;
579			}
580	tim	781
581
582			//detect the change of ecr
583			if( maxCutoff > ecr ){
584			if( ecr < origEcr ){
585			ecr = origEcr;
586			if (ecr > maxCutoff) ecr = maxCutoff;
587
588			sprintf( painCave.errMsg,
589			"New Box size is setting the electrostaticCutoffRadius "
590			"to %lf at time %lf\n",
591			ecr, currentTime );
592			painCave.isFatal = 0;
593			simError();
594			}
595			}
596			else if( ecr > maxCutoff){
597	mmeineke	626	sprintf( painCave.errMsg,
598			"New Box size is setting the electrostaticCutoffRadius "
599	gezelter	770	"to %lf at time %lf\n",
600			maxCutoff, currentTime );
601	mmeineke	626	painCave.isFatal = 0;
602			simError();
603			ecr = maxCutoff;
604			}
605
606	tim	767	if( (oldEcr != ecr) \|\| ( oldRcut != rCut ) ) cutChanged = 1;
607	gezelter	770
608	tim	767	// rlist is the 1.0 plus max( rcut, ecr )
609	mmeineke	626
610	tim	767	( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
611
612			if( cutChanged ){
613
614			notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
615			}
616
617			oldEcr = ecr;
618			oldRcut = rCut;
619	gezelter	770
620	tim	767	} else {
621			// initialize this stuff before using it, OK?
622	gezelter	770	sprintf( painCave.errMsg,
623			"Trying to check cutoffs without a box. Be smarter.\n" );
624			painCave.isFatal = 1;
625			simError();
626	mmeineke	626	}
627	gezelter	770
628	mmeineke	626	}
629	tim	658
630			void SimInfo::addProperty(GenericData* prop){
631
632			map<string, GenericData*>::iterator result;
633			result = properties.find(prop->getID());
634
635			//we can't simply use properties[prop->getID()] = prop,
636			//it will cause memory leak if we already contain a propery which has the same name of prop
637
638			if(result != properties.end()){
639
640			delete (*result).second;
641			(*result).second = prop;
642
643			}
644			else{
645
646			properties[prop->getID()] = prop;
647
648			}
649
650			}
651
652			GenericData* SimInfo::getProperty(const string& propName){
653
654			map<string, GenericData*>::iterator result;
655
656			//string lowerCaseName = ();
657
658			result = properties.find(propName);
659
660			if(result != properties.end())
661			return (*result).second;
662			else
663			return NULL;
664			}
665
666			vector<GenericData*> SimInfo::getProperties(){
667
668			vector<GenericData*> result;
669			map<string, GenericData*>::iterator i;
670
671			for(i = properties.begin(); i != properties.end(); i++)
672			result.push_back((*i).second);
673
674			return result;
675			}
676
677	tim	763	double SimInfo::matTrace3(double m[3][3]){
678			double trace;
679			trace = m[0][0] + m[1][1] + m[2][2];
680	tim	658
681	tim	763	return trace;
682			}