--- trunk/OOPSE/libmdtools/SimInfo.cpp 2003/07/15 21:34:56 618 +++ trunk/OOPSE/libmdtools/SimInfo.cpp 2003/09/16 20:02:11 767 @@ -26,16 +26,30 @@ SimInfo::SimInfo(){ 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; + + + usePBC = 0; useLJ = 0; useSticky = 0; @@ -44,9 +58,23 @@ SimInfo::SimInfo(){ useGB = 0; useEAM = 0; + myConfiguration = new SimState(); + wrapMeSimInfo( this ); } + +SimInfo::~SimInfo(){ + + delete myConfiguration; + + map::iterator i; + + for(i = properties.begin(); i != properties.end(); i++) + delete (*i).second; + +} + void SimInfo::setBox(double newBox[3]) { int i, j; @@ -74,16 +102,12 @@ void SimInfo::setBoxM( double theBox[3][3] ){ // [ 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]; - // cerr - // << "setting Hmat ->\n" - // << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n" - // << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n" - // << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n"; - calcBoxL(); calcHmatInv(); @@ -96,48 +120,6 @@ void SimInfo::setBoxM( double theBox[3][3] ){ setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); - smallestBoxL = boxLx; - if (boxLy < smallestBoxL) smallestBoxL = boxLy; - if (boxLz < smallestBoxL) smallestBoxL = boxLz; - - maxCutoff = smallestBoxL / 2.0; - - if (rList > maxCutoff) { - sprintf( painCave.errMsg, - "New Box size is forcing neighborlist radius down to %lf\n", - maxCutoff ); - painCave.isFatal = 0; - simError(); - - rList = maxCutoff; - - sprintf( painCave.errMsg, - "New Box size is forcing cutoff radius down to %lf\n", - maxCutoff - 1.0 ); - painCave.isFatal = 0; - simError(); - - rCut = rList - 1.0; - - // list radius changed so we have to refresh the simulation structure. - refreshSim(); - } - - if( ecr > maxCutoff ){ - - sprintf( painCave.errMsg, - "New Box size is forcing electrostatic cutoff radius " - "down to %lf\n", - maxCutoff ); - painCave.isFatal = 0; - simError(); - - ecr = maxCutoff; - est = 0.05 * ecr; - - refreshSim(); - } - } @@ -312,20 +294,25 @@ void SimInfo::calcBoxL( void ){ dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; dsq = dx*dx + dy*dy + dz*dz; - boxLx = sqrt( dsq ); + 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; - boxLy = sqrt( dsq ); + 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; - boxLz = sqrt( dsq ); + boxL[2] = sqrt( dsq ); + if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; + checkCutOffs(); + } @@ -379,7 +366,7 @@ int SimInfo::getNDF(){ ndf = ndf_local; #endif - ndf = ndf - 3; + ndf = ndf - 3 - nZconstraints; return ndf; } @@ -398,24 +385,33 @@ int SimInfo::getNDFraw() { 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.rrf = 0.0; - fInfo.rt = 0.0; + fInfo.dielect = 0.0; - fInfo.rlist = rList; - fInfo.rcut = rCut; - if( useDipole ){ - fInfo.rrf = ecr; - fInfo.rt = ecr - est; if( useReactionField )fInfo.dielect = dielectric; } @@ -461,6 +457,173 @@ void SimInfo::refreshSim(){ 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 + + 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\n", + rCut ); + painCave.isFatal = 0; + simError(); + } + } + + 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\n", + ecr ); + painCave.isFatal = 0; + simError(); + } + } + + + if ((rCut > maxCutoff)&&(usePBC)) { + sprintf( painCave.errMsg, + "New Box size is setting the long range cutoff radius " + "to %lf\n", + maxCutoff ); + painCave.isFatal = 0; + simError(); + rCut = maxCutoff; + } + + if( ecr > maxCutoff){ + sprintf( painCave.errMsg, + "New Box size is setting the electrostaticCutoffRadius " + "to %lf\n", + maxCutoff ); + 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::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::iterator result; + + //string lowerCaseName = (); + + result = properties.find(propName); + + if(result != properties.end()) + return (*result).second; + else + return NULL; +} + +vector SimInfo::getProperties(){ + + vector result; + map::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; +}