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root/OpenMD/trunk/src/brains/SimInfo.cpp
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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 1024 by tim, Wed Aug 30 18:42:29 2006 UTC vs.
Revision 1129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC

# Line 59 | Line 59
59   #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
60   #include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
61   #include "UseTheForce/doForces_interface.h"
62 + #include "UseTheForce/DarkSide/neighborLists_interface.h"
63   #include "UseTheForce/DarkSide/electrostatic_interface.h"
64   #include "UseTheForce/DarkSide/switcheroo_interface.h"
65   #include "utils/MemoryUtils.hpp"
# Line 67 | Line 68
68   #include "io/ForceFieldOptions.hpp"
69   #include "UseTheForce/ForceField.hpp"
70  
71 +
72   #ifdef IS_MPI
73   #include "UseTheForce/mpiComponentPlan.h"
74   #include "UseTheForce/DarkSide/simParallel_interface.h"
# Line 90 | Line 92 | namespace oopse {
92      nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
93      nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
94      nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
95 <    sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
95 >    sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false),
96 >    useAtomicVirial_(true) {
97  
98        MoleculeStamp* molStamp;
99        int nMolWithSameStamp;
# Line 600 | Line 603 | namespace oopse {
603      //setup fortran force field
604      /** @deprecate */    
605      int isError = 0;
606 +    
607 +    setupCutoff();
608      
609      setupElectrostaticSummationMethod( isError );
610      setupSwitchingFunction();
# Line 611 | Line 616 | namespace oopse {
616        painCave.isFatal = 1;
617        simError();
618      }
614 –  
615 –    
616 –    setupCutoff();
619  
620      calcNdf();
621      calcNdfRaw();
# Line 665 | Line 667 | namespace oopse {
667      int useSF;
668      int useSP;
669      int useBoxDipole;
670 +
671      std::string myMethod;
672  
673      // set the useRF logical
674      useRF = 0;
675      useSF = 0;
676 +    useSP = 0;
677  
678  
679      if (simParams_->haveElectrostaticSummationMethod()) {
680        std::string myMethod = simParams_->getElectrostaticSummationMethod();
681        toUpper(myMethod);
682        if (myMethod == "REACTION_FIELD"){
683 <        useRF=1;
683 >        useRF = 1;
684        } else if (myMethod == "SHIFTED_FORCE"){
685          useSF = 1;
686        } else if (myMethod == "SHIFTED_POTENTIAL"){
# Line 688 | Line 692 | namespace oopse {
692        if (simParams_->getAccumulateBoxDipole())
693          useBoxDipole = 1;
694  
695 +    useAtomicVirial_ = simParams_->getUseAtomicVirial();
696 +
697      //loop over all of the atom types
698      for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
699        useLennardJones |= (*i)->isLennardJones();
# Line 765 | Line 771 | namespace oopse {
771      temp = useBoxDipole;
772      MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
773  
774 +    temp = useAtomicVirial_;
775 +    MPI_Allreduce(&temp, &useAtomicVirial_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
776 +
777   #endif
778  
779      fInfo_.SIM_uses_PBC = usePBC;    
# Line 784 | Line 793 | namespace oopse {
793      fInfo_.SIM_uses_SF = useSF;
794      fInfo_.SIM_uses_SP = useSP;
795      fInfo_.SIM_uses_BoxDipole = useBoxDipole;
796 <
788 <    if( myMethod == "REACTION_FIELD") {
789 <      
790 <      if (simParams_->haveDielectric()) {
791 <        fInfo_.dielect = simParams_->getDielectric();
792 <      } else {
793 <        sprintf(painCave.errMsg,
794 <                "SimSetup Error: No Dielectric constant was set.\n"
795 <                "\tYou are trying to use Reaction Field without"
796 <                "\tsetting a dielectric constant!\n");
797 <        painCave.isFatal = 1;
798 <        simError();
799 <      }      
800 <    }
801 <
796 >    fInfo_.SIM_uses_AtomicVirial = useAtomicVirial_;
797    }
798  
799    void SimInfo::setupFortranSim() {
# Line 883 | Line 878 | namespace oopse {
878               "succesfully sent the simulation information to fortran.\n");
879      MPIcheckPoint();
880   #endif // is_mpi
881 +
882 +    // Setup number of neighbors in neighbor list if present
883 +    if (simParams_->haveNeighborListNeighbors()) {
884 +      int nlistNeighbors = simParams_->getNeighborListNeighbors();
885 +      setNeighbors(&nlistNeighbors);
886 +    }
887 +  
888 +
889    }
890  
891  
# Line 952 | Line 955 | namespace oopse {
955      // Check the cutoff policy
956      int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
957  
958 +    // Set LJ shifting bools to false
959 +    ljsp_ = false;
960 +    ljsf_ = false;
961 +
962      std::string myPolicy;
963      if (forceFieldOptions_.haveCutoffPolicy()){
964        myPolicy = forceFieldOptions_.getCutoffPolicy();
# Line 1015 | Line 1022 | namespace oopse {
1022            simError();
1023          }
1024        }
1025 +
1026 +      if (simParams_->haveElectrostaticSummationMethod()) {
1027 +        std::string myMethod = simParams_->getElectrostaticSummationMethod();
1028 +        toUpper(myMethod);
1029 +        
1030 +        if (myMethod == "SHIFTED_POTENTIAL") {
1031 +          ljsp_ = true;
1032 +        } else if (myMethod == "SHIFTED_FORCE") {
1033 +          ljsf_ = true;
1034 +        }
1035 +      }
1036 +      notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1037        
1019 –      notifyFortranCutoffs(&rcut_, &rsw_);
1020 –      
1038      } else {
1039        
1040        // For electrostatic atoms, we'll assume a large safe value:
# Line 1033 | Line 1050 | namespace oopse {
1050          if (simParams_->haveElectrostaticSummationMethod()) {
1051            std::string myMethod = simParams_->getElectrostaticSummationMethod();
1052            toUpper(myMethod);
1053 <          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1053 >      
1054 >      // For the time being, we're tethering the LJ shifted behavior to the
1055 >      // electrostaticSummationMethod keyword options
1056 >          if (myMethod == "SHIFTED_POTENTIAL") {
1057 >            ljsp_ = true;
1058 >          } else if (myMethod == "SHIFTED_FORCE") {
1059 >            ljsf_ = true;
1060 >          }
1061 >          if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1062              if (simParams_->haveSwitchingRadius()){
1063                sprintf(painCave.errMsg,
1064                        "SimInfo Warning: A value was set for the switchingRadius\n"
# Line 1056 | Line 1081 | namespace oopse {
1081            simError();
1082            rsw_ = 0.85 * rcut_;
1083          }
1084 <        notifyFortranCutoffs(&rcut_, &rsw_);
1084 >
1085 >        notifyFortranCutoffs(&rcut_, &rsw_, &ljsp_, &ljsf_);
1086 >
1087        } else {
1088          // We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1089          // We'll punt and let fortran figure out the cutoffs later.
# Line 1074 | Line 1101 | namespace oopse {
1101      int sm = UNDAMPED;
1102      RealType alphaVal;
1103      RealType dielectric;
1104 <
1104 >    
1105      errorOut = isError;
1079 –    alphaVal = simParams_->getDampingAlpha();
1080 –    dielectric = simParams_->getDielectric();
1106  
1107      if (simParams_->haveElectrostaticSummationMethod()) {
1108        std::string myMethod = simParams_->getElectrostaticSummationMethod();
# Line 1094 | Line 1119 | namespace oopse {
1119              if (myMethod == "SHIFTED_FORCE") {            
1120                esm = SHIFTED_FORCE;
1121              } else {
1122 <              if (myMethod == "REACTION_FIELD") {            
1122 >              if (myMethod == "REACTION_FIELD") {
1123                  esm = REACTION_FIELD;
1124 +                dielectric = simParams_->getDielectric();
1125 +                if (!simParams_->haveDielectric()) {
1126 +                  // throw warning
1127 +                  sprintf( painCave.errMsg,
1128 +                           "SimInfo warning: dielectric was not specified in the input file\n\tfor the reaction field correction method.\n"
1129 +                           "\tA default value of %f will be used for the dielectric.\n", dielectric);
1130 +                  painCave.isFatal = 0;
1131 +                  simError();
1132 +                }
1133                } else {
1134                  // throw error        
1135                  sprintf( painCave.errMsg,
# Line 1122 | Line 1156 | namespace oopse {
1156          if (myScreen == "DAMPED") {
1157            sm = DAMPED;
1158            if (!simParams_->haveDampingAlpha()) {
1159 <            //throw error
1159 >            // first set a cutoff dependent alpha value
1160 >            // we assume alpha depends linearly with rcut from 0 to 20.5 ang
1161 >            alphaVal = 0.5125 - rcut_* 0.025;
1162 >            // for values rcut > 20.5, alpha is zero
1163 >            if (alphaVal < 0) alphaVal = 0;
1164 >
1165 >            // throw warning
1166              sprintf( painCave.errMsg,
1167                       "SimInfo warning: dampingAlpha was not specified in the input file.\n"
1168 <                     "\tA default value of %f (1/ang) will be used.\n", alphaVal);
1168 >                     "\tA default value of %f (1/ang) will be used for the cutoff of\n\t%f (ang).\n", alphaVal, rcut_);
1169              painCave.isFatal = 0;
1170              simError();
1171 +          } else {
1172 +            alphaVal = simParams_->getDampingAlpha();
1173            }
1174 +          
1175          } else {
1176            // throw error        
1177            sprintf( painCave.errMsg,
# Line 1445 | Line 1488 | namespace oopse {
1488      IOIndexToIntegrableObject= v;
1489    }
1490  
1491 +  /* Returns the Volume of the simulation based on a ellipsoid with semi-axes
1492 +     based on the radius of gyration V=4/3*Pi*R_1*R_2*R_3
1493 +     where R_i are related to the principle inertia moments R_i = sqrt(C*I_i/N), this reduces to
1494 +     V = 4/3*Pi*(C/N)^3/2*sqrt(det(I)). See S.E. Baltazar et. al. Comp. Mat. Sci. 37 (2006) 526-536.
1495 +  */
1496 +  void SimInfo::getGyrationalVolume(RealType &volume){
1497 +    Mat3x3d intTensor;
1498 +    RealType det;
1499 +    Vector3d dummyAngMom;
1500 +    RealType sysconstants;
1501 +    RealType geomCnst;
1502 +
1503 +    geomCnst = 3.0/2.0;
1504 +    /* Get the inertial tensor and angular momentum for free*/
1505 +    getInertiaTensor(intTensor,dummyAngMom);
1506 +    
1507 +    det = intTensor.determinant();
1508 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1509 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1510 +    return;
1511 +  }
1512 +
1513 +  void SimInfo::getGyrationalVolume(RealType &volume, RealType &detI){
1514 +    Mat3x3d intTensor;
1515 +    Vector3d dummyAngMom;
1516 +    RealType sysconstants;
1517 +    RealType geomCnst;
1518 +
1519 +    geomCnst = 3.0/2.0;
1520 +    /* Get the inertial tensor and angular momentum for free*/
1521 +    getInertiaTensor(intTensor,dummyAngMom);
1522 +    
1523 +    detI = intTensor.determinant();
1524 +    sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1525 +    volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1526 +    return;
1527 +  }
1528   /*
1529     void SimInfo::setStuntDoubleFromGlobalIndex(std::vector<StuntDouble*> v) {
1530        assert( v.size() == nAtoms_ + nRigidBodies_);

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