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root/OpenMD/branches/development/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 555 by chuckv, Mon May 30 14:01:52 2005 UTC vs.
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC

# Line 52 | Line 52
52   #include "brains/SimInfo.hpp"
53   #include "math/Vector3.hpp"
54   #include "primitives/Molecule.hpp"
55 + #include "UseTheForce/fCutoffPolicy.h"
56 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57   #include "UseTheForce/doForces_interface.h"
58 + #include "UseTheForce/DarkSide/electrostatic_interface.h"
59   #include "UseTheForce/notifyCutoffs_interface.h"
60   #include "utils/MemoryUtils.hpp"
61   #include "utils/simError.h"
# Line 80 | Line 83 | namespace oopse {
83        MoleculeStamp* molStamp;
84        int nMolWithSameStamp;
85        int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
86 <      int nGroups = 0;          //total cutoff groups defined in meta-data file
86 >      int nGroups = 0;      //total cutoff groups defined in meta-data file
87        CutoffGroupStamp* cgStamp;    
88        RigidBodyStamp* rbStamp;
89        int nRigidAtoms = 0;
# Line 105 | Line 108 | namespace oopse {
108          }
109  
110          nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
111 +
112          nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;            
113  
114          //calculate atoms in rigid bodies
# Line 121 | Line 125 | namespace oopse {
125          
126        }
127  
128 <      //every free atom (atom does not belong to cutoff groups) is a cutoff group
129 <      //therefore the total number of cutoff groups in the system is equal to
130 <      //the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
131 <      //file plus the number of cutoff groups defined in meta-data file
128 >      //every free atom (atom does not belong to cutoff groups) is a cutoff
129 >      //group therefore the total number of cutoff groups in the system is
130 >      //equal to the total number of atoms minus number of atoms belong to
131 >      //cutoff group defined in meta-data file plus the number of cutoff
132 >      //groups defined in meta-data file
133        nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
134  
135 <      //every free atom (atom does not belong to rigid bodies) is an integrable object
136 <      //therefore the total number of  integrable objects in the system is equal to
137 <      //the total number of atoms minus number of atoms belong to  rigid body defined in meta-data
138 <      //file plus the number of  rigid bodies defined in meta-data file
139 <      nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_;
140 <
135 >      //every free atom (atom does not belong to rigid bodies) is an
136 >      //integrable object therefore the total number of integrable objects
137 >      //in the system is equal to the total number of atoms minus number of
138 >      //atoms belong to rigid body defined in meta-data file plus the number
139 >      //of rigid bodies defined in meta-data file
140 >      nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
141 >                                                + nGlobalRigidBodies_;
142 >  
143        nGlobalMols_ = molStampIds_.size();
144  
145   #ifdef IS_MPI    
# Line 462 | Line 469 | namespace oopse {
469      //setup fortran force field
470      /** @deprecate */    
471      int isError = 0;
472 <    initFortranFF( &fInfo_.SIM_uses_RF , &isError );
472 >    
473 >    setupElectrostaticSummationMethod( isError );
474 >
475      if(isError){
476        sprintf( painCave.errMsg,
477                 "ForceField error: There was an error initializing the forceField in fortran.\n" );
# Line 517 | Line 526 | namespace oopse {
526      int useDirectionalAtom = 0;    
527      int useElectrostatics = 0;
528      //usePBC and useRF are from simParams
529 <    int usePBC = simParams_->getPBC();
530 <    int useRF = simParams_->getUseRF();
529 >    int usePBC = simParams_->getUsePeriodicBoundaryConditions();
530 >    int useRF;
531 >    std::string myMethod;
532 >
533 >    // set the useRF logical
534 >    useRF = 0;
535 >    if (simParams_->haveElectrostaticSummationMethod()) {
536 >        myMethod = simParams_->getElectrostaticSummationMethod();
537 >        if (myMethod == "REACTION_FIELD")
538 >             useRF = 1;
539 >    }
540  
541      //loop over all of the atom types
542      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
# Line 583 | Line 601 | namespace oopse {
601  
602      temp = useRF;
603      MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);    
604 <    
604 >
605   #endif
606  
607      fInfo_.SIM_uses_PBC = usePBC;    
# Line 600 | Line 618 | namespace oopse {
618      fInfo_.SIM_uses_FLARB = useFLARB;
619      fInfo_.SIM_uses_RF = useRF;
620  
621 <    if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
621 >    if( fInfo_.SIM_uses_Dipoles && myMethod == "REACTION_FIELD") {
622  
623        if (simParams_->haveDielectric()) {
624          fInfo_.dielect = simParams_->getDielectric();
# Line 650 | Line 668 | namespace oopse {
668  
669          totalMass = cg->getMass();
670          for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
671 <          mfact.push_back(atom->getMass()/totalMass);
671 >          // Check for massless groups - set mfact to 1 if true
672 >          if (totalMass != 0)
673 >            mfact.push_back(atom->getMass()/totalMass);
674 >          else
675 >            mfact.push_back( 1.0 );
676          }
677  
678        }      
# Line 786 | Line 808 | namespace oopse {
808      
809      if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
810          
811 <      if (!simParams_->haveRcut()){
811 >      if (!simParams_->haveCutoffRadius()){
812          sprintf(painCave.errMsg,
813                  "SimCreator Warning: No value was set for the cutoffRadius.\n"
814                  "\tOOPSE will use a default value of 15.0 angstroms"
# Line 795 | Line 817 | namespace oopse {
817          simError();
818          rcut = 15.0;
819        } else{
820 <        rcut = simParams_->getRcut();
820 >        rcut = simParams_->getCutoffRadius();
821        }
822  
823 <      if (!simParams_->haveRsw()){
823 >      if (!simParams_->haveSwitchingRadius()){
824          sprintf(painCave.errMsg,
825                  "SimCreator Warning: No value was set for switchingRadius.\n"
826                  "\tOOPSE will use a default value of\n"
# Line 807 | Line 829 | namespace oopse {
829          simError();
830          rsw = 0.95 * rcut;
831        } else{
832 <        rsw = simParams_->getRsw();
832 >        rsw = simParams_->getSwitchingRadius();
833        }
834  
835      } else {
836        // if charge, dipole or reaction field is not used and the cutofff radius is not specified in
837        //meta-data file, the maximum cutoff radius calculated from forcefiled will be used
838          
839 <      if (simParams_->haveRcut()) {
840 <        rcut = simParams_->getRcut();
839 >      if (simParams_->haveCutoffRadius()) {
840 >        rcut = simParams_->getCutoffRadius();
841        } else {
842          //set cutoff radius to the maximum cutoff radius based on atom types in the whole system
843          rcut = calcMaxCutoffRadius();
844        }
845  
846 <      if (simParams_->haveRsw()) {
847 <        rsw  = simParams_->getRsw();
846 >      if (simParams_->haveSwitchingRadius()) {
847 >        rsw  = simParams_->getSwitchingRadius();
848        } else {
849          rsw = rcut;
850        }
# Line 830 | Line 852 | namespace oopse {
852      }
853    }
854  
855 <  void SimInfo::setupCutoff() {
855 >  void SimInfo::setupCutoff() {    
856      getCutoff(rcut_, rsw_);    
857      double rnblist = rcut_ + 1; // skin of neighbor list
858  
859      //Pass these cutoff radius etc. to fortran. This function should be called once and only once
860 <    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist);
860 >    
861 >    int cp =  TRADITIONAL_CUTOFF_POLICY;
862 >    if (simParams_->haveCutoffPolicy()) {
863 >      std::string myPolicy = simParams_->getCutoffPolicy();
864 >      toUpper(myPolicy);
865 >      if (myPolicy == "MIX") {
866 >        cp = MIX_CUTOFF_POLICY;
867 >      } else {
868 >        if (myPolicy == "MAX") {
869 >          cp = MAX_CUTOFF_POLICY;
870 >        } else {
871 >          if (myPolicy == "TRADITIONAL") {            
872 >            cp = TRADITIONAL_CUTOFF_POLICY;
873 >          } else {
874 >            // throw error        
875 >            sprintf( painCave.errMsg,
876 >                     "SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
877 >            painCave.isFatal = 1;
878 >            simError();
879 >          }    
880 >        }          
881 >      }
882 >    }
883 >
884 >
885 >    if (simParams_->haveSkinThickness()) {
886 >      double skinThickness = simParams_->getSkinThickness();
887 >    }
888 >
889 >    notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
890 >    // also send cutoff notification to electrostatics
891 >    setElectrostaticCutoffRadius(&rcut_);
892 >  }
893 >
894 >  void SimInfo::setupElectrostaticSummationMethod( int isError ) {    
895 >    
896 >    int errorOut;
897 >    int esm =  NONE;
898 >    double alphaVal;
899 >    double dielectric;
900 >
901 >    errorOut = isError;
902 >    alphaVal = simParams_->getDampingAlpha();
903 >    dielectric = simParams_->getDielectric();
904 >
905 >    if (simParams_->haveElectrostaticSummationMethod()) {
906 >      std::string myMethod = simParams_->getElectrostaticSummationMethod();
907 >      toUpper(myMethod);
908 >      if (myMethod == "NONE") {
909 >        esm = NONE;
910 >      } else {
911 >        if (myMethod == "UNDAMPED_WOLF") {
912 >          esm = UNDAMPED_WOLF;
913 >        } else {
914 >          if (myMethod == "DAMPED_WOLF") {            
915 >            esm = DAMPED_WOLF;
916 >            if (!simParams_->haveDampingAlpha()) {
917 >              //throw error
918 >              sprintf( painCave.errMsg,
919 >                       "SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal);
920 >              painCave.isFatal = 0;
921 >              simError();
922 >            }
923 >          } else {
924 >            if (myMethod == "REACTION_FIELD") {
925 >              esm = REACTION_FIELD;
926 >            } else {
927 >              // throw error        
928 >              sprintf( painCave.errMsg,
929 >                       "SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() );
930 >              painCave.isFatal = 1;
931 >              simError();
932 >            }    
933 >          }          
934 >        }
935 >      }
936 >    }
937 >    // let's pass some summation method variables to fortran
938 >    setElectrostaticSummationMethod( &esm );
939 >    setDampedWolfAlpha( &alphaVal );
940 >    setReactionFieldDielectric( &dielectric );
941 >    initFortranFF( &esm, &errorOut );
942    }
943  
944    void SimInfo::addProperty(GenericData* genData) {
# Line 981 | Line 1084 | namespace oopse {
1084    
1085     /*
1086     Return intertia tensor for entire system and angular momentum Vector.
1087 +
1088 +
1089 +       [  Ixx -Ixy  -Ixz ]
1090 +  J =| -Iyx  Iyy  -Iyz |
1091 +       [ -Izx -Iyz   Izz ]
1092      */
1093  
1094     void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
# Line 1032 | Line 1140 | namespace oopse {
1140        inertiaTensor(0,1) = -xy;
1141        inertiaTensor(0,2) = -xz;
1142        inertiaTensor(1,0) = -xy;
1143 <      inertiaTensor(2,0) = xx + zz;
1143 >      inertiaTensor(1,1) = xx + zz;
1144        inertiaTensor(1,2) = -yz;
1145        inertiaTensor(2,0) = -xz;
1146        inertiaTensor(2,1) = -yz;
# Line 1060 | Line 1168 | namespace oopse {
1168        SimInfo::MoleculeIterator i;
1169        Molecule* mol;
1170        
1171 <      Vector3d thisq(0.0);
1172 <      Vector3d thisv(0.0);
1171 >      Vector3d thisr(0.0);
1172 >      Vector3d thisp(0.0);
1173        
1174 <      double thisMass = 0.0;
1174 >      double thisMass;
1175        
1176        for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {        
1177 <         thisq = mol->getCom()-com;
1178 <         thisv = mol->getComVel()-comVel;
1179 <         thisMass = mol->getMass();
1072 <         angularMomentum += cross( thisq, thisv ) * thisMass;
1177 >        thisMass = mol->getMass();
1178 >        thisr = mol->getCom()-com;
1179 >        thisp = (mol->getComVel()-comVel)*thisMass;
1180          
1181 +        angularMomentum += cross( thisr, thisp );
1182 +        
1183        }  
1184        
1185   #ifdef IS_MPI

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