--- trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp 2003/08/15 19:24:13 699 +++ trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp 2003/08/18 20:59:47 700 @@ -4,7 +4,7 @@ #include "simError.h" -Lattice::Lattice(int latticeType, double latticeSpacing){ +Lattice::Lattice(int latticeType, double latticeParameter){ int hasError; latticePosX = NULL; @@ -15,28 +15,30 @@ Lattice::Lattice(int latticeType, double latticeSpacin switch(latticeType){ case FCC_LATTICE_TYPE: - hasError = createFccLattice(latticeSpacing); + hasError = createFccLattice(latticeParameter); break; case BCC_LATTICE_TYPE: - hasError = createBccLattice(latticeSpacing); + hasError = createBccLattice(latticeParameter); break; case HCP_LATTICE_TYPE: - hasError = createHcpLattice(latticeSpacing); + hasError = createHcpLattice(latticeParameter); break; case HCPWATER_LATTICE_TYPE: - hasError = createHcpWaterLattice(latticeSpacing); + hasError = createHcpWaterLattice(latticeParameter); break; default: - //simerror here..... - - latticePosX = new double[nCellSites]; - latticePosY = new double[nCellSites]; - latticePosZ = new double[nCellSites]; + //simerror here..... + ; } + + latticePosX = new double[nCellSites]; + latticePosY = new double[nCellSites]; + latticePosZ = new double[nCellSites]; + return; } @@ -48,11 +50,13 @@ Lattice::~Lattice(void){ } - int Lattice::createFccLattice(double latticeSpacing){ + int Lattice::createFccLattice(double latticeParameter){ double cell2; double rroot3; - cell2 = 0.5 * latticeSpacing; + cellLength = latticeParameter; + + cell2 = 0.5 * latticeParameter; rroot3 = 1.0 / sqrt(3.0); nCellSites = 4; @@ -102,18 +106,21 @@ Lattice::~Lattice(void){ // Body centered cubic lattice - int Lattice::createBccLattice(double latticeSpacing){ + int Lattice::createBccLattice(double latticeParameter){ return 0; } // Standard HCP lattice - int Lattice::createHcpLattice(double latticeSpacing){ + int Lattice::createHcpLattice(double latticeParameter){ return 0; } // HCP contains tetrahedral sites for waters - int Lattice::createHcpWaterLattice(double latticeSpacing){ + int Lattice::createHcpWaterLattice(double latticeParameter){ + + return 0; + double rroot3; double cell; double cell2; @@ -135,7 +142,7 @@ Lattice::~Lattice(void){ thisUnitCell.s_ez = new double[nCellSites]; rroot3 = 1.0 / sqrt(3.0); - cell = latticeSpacing; + cell = latticeParameter; cell2 = 0.5 * cell; cell4 = 0.25 * cell; cell16 = cell / 6.0; @@ -249,8 +256,8 @@ Lattice::~Lattice(void){ //Returns lattice points when called repeatedly int Lattice::getLatticePoints(double** thePosX, double** thePosY, - double** thePosZ, - int ix, int iy, int iz){ + double** thePosZ, + int ix, int iy, int iz){ int iref;