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root/group/trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp
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Comparing trunk/OOPSE/utils/sysbuilder/latticeBuilder.cpp (file contents):
Revision 678 by chuckv, Mon Aug 11 22:12:31 2003 UTC vs.
Revision 700 by chuckv, Mon Aug 18 20:59:47 2003 UTC

# Line 4 | Line 4 | Lattice::Lattice(int latticeType, double latticeSpacin
4   #include "simError.h"
5  
6  
7 < Lattice::Lattice(int latticeType, double latticeSpacing){
7 > Lattice::Lattice(int latticeType, double latticeParameter){
8    int hasError;
9  
10    latticePosX = NULL;
# Line 15 | Line 15 | Lattice::Lattice(int latticeType, double latticeSpacin
15    switch(latticeType){
16      
17    case FCC_LATTICE_TYPE:
18 <    hasError = createFccLattice(latticeSpacing);
18 >    hasError = createFccLattice(latticeParameter);
19      break;
20      
21    case BCC_LATTICE_TYPE:
22 <    hasError = createBccLattice(latticeSpacing);
22 >    hasError = createBccLattice(latticeParameter);
23      break;
24      
25    case HCP_LATTICE_TYPE:
26 <    hasError = createHcpLattice(latticeSpacing);
26 >    hasError = createHcpLattice(latticeParameter);
27      break;
28  
29    case HCPWATER_LATTICE_TYPE:
30 <    hasError = createHcpWaterLattice(latticeSpacing);
30 >    hasError = createHcpWaterLattice(latticeParameter);
31      break;
32  
33    default:
34 <        //simerror here.....
35 <
36 <    latticePosX = new double[nCellSites];
37 <    latticePosY = new double[nCellSites];
38 <    latticePosZ = new double[nCellSites];
34 >    //simerror here.....
35 >    ;
36    }
37 +  
38 +  latticePosX = new double[nCellSites];
39 +  latticePosY = new double[nCellSites];
40 +  latticePosZ = new double[nCellSites];
41 +  
42    return;
43   }
44  
# Line 48 | Line 50 | Lattice::~Lattice(void){
50   }
51  
52  
53 < int Lattice::createFccLattice(double latticeSpacing){
53 > int Lattice::createFccLattice(double latticeParameter){
54     double cell2;
55     double rroot3;
56    
57 <   cell2  = 0.5 * latticeSpacing;
57 >   cellLength = latticeParameter;
58 >
59 >   cell2  = 0.5 * latticeParameter;
60     rroot3 = 1.0 / sqrt(3.0);
61  
62     nCellSites = 4;
# Line 102 | Line 106 | Lattice::~Lattice(void){
106  
107  
108   // Body centered cubic lattice
109 < int Lattice::createBccLattice(double latticeSpacing){
109 > int Lattice::createBccLattice(double latticeParameter){
110     return 0;
111   }
112  
113  
114   // Standard HCP lattice
115 < int Lattice::createHcpLattice(double latticeSpacing){
115 > int Lattice::createHcpLattice(double latticeParameter){
116     return 0;
117   }
118  
119   // HCP contains tetrahedral sites for waters
120 < int Lattice::createHcpWaterLattice(double latticeSpacing){
120 > int Lattice::createHcpWaterLattice(double latticeParameter){
121 >
122 >   return 0;
123 >  
124     double rroot3;
125     double cell;
126     double cell2;
# Line 135 | Line 142 | Lattice::~Lattice(void){
142     thisUnitCell.s_ez = new double[nCellSites];
143    
144     rroot3 = 1.0 / sqrt(3.0);
145 <   cell   = latticeSpacing;
145 >   cell   = latticeParameter;
146     cell2  = 0.5  * cell;
147     cell4  = 0.25 * cell;
148     cell16 = cell / 6.0;
# Line 249 | Line 256 | Lattice::~Lattice(void){
256  
257   //Returns lattice points when called repeatedly
258   int Lattice::getLatticePoints(double** thePosX, double** thePosY,
259 <                                double** thePosZ,
260 <                                int ix, int iy, int iz){
259 >                double** thePosZ,
260 >                int ix, int iy, int iz){
261  
262     int iref;
263    

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