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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 700 by chuckv, Mon Aug 18 20:59:47 2003 UTC vs.
Revision 821 by mmeineke, Fri Oct 24 22:17:45 2003 UTC

# Line 11 | Line 11 | Lattice::Lattice(int latticeType, double latticeParame
11    latticePosY = NULL;
12    latticePosZ = NULL;
13  
14 +  startX = 0.0;
15 +  startY = 0.0;
16 +  startZ = 0.0;
17  
18    switch(latticeType){
19      
# Line 30 | Line 33 | Lattice::Lattice(int latticeType, double latticeParame
33      hasError = createHcpWaterLattice(latticeParameter);
34      break;
35  
36 +  case ORTHORHOMBIC_LATTICE_TYPE:
37 +    hasError = createFccLattice(latticeParameter);
38 +    break;
39 +
40 +
41    default:
42      //simerror here.....
43      ;
# Line 42 | Line 50 | Lattice::Lattice(int latticeType, double latticeParame
50    return;
51   }
52  
53 + Lattice::Lattice(int latticeType, double latticeParameters[3]){
54 +  int hasError;
55  
56 +  latticePosX = NULL;
57 +  latticePosY = NULL;
58 +  latticePosZ = NULL;
59 +
60 +  startX = 0.0;
61 +  startY = 0.0;
62 +  startZ = 0.0;
63 +
64 +  switch(latticeType){
65 +    
66 +  case ORTHORHOMBIC_LATTICE_TYPE:
67 +    hasError = createOrthorhombicLattice(latticeParameters);
68 +    break;
69 +
70 +
71 +  default:
72 +    //simerror here.....
73 +    ;
74 +  }
75 +  
76 +  latticePosX = new double[nCellSites];
77 +  latticePosY = new double[nCellSites];
78 +  latticePosZ = new double[nCellSites];
79 +  
80 +  return;
81 + }
82 +
83 +
84   Lattice::~Lattice(void){
85    if (latticePosX != NULL) delete[] latticePosX;
86    if (latticePosY != NULL) delete[] latticePosY;
# Line 54 | Line 92 | Lattice::~Lattice(void){
92     double cell2;
93     double rroot3;
94    
95 <   cellLength = latticeParameter;
95 >   cellLengthX = latticeParameter;
96 >   cellLengthY = latticeParameter;
97 >   cellLengthZ = latticeParameter;
98  
99     cell2  = 0.5 * latticeParameter;
100     rroot3 = 1.0 / sqrt(3.0);
# Line 105 | Line 145 | Lattice::~Lattice(void){
145   }
146  
147  
148 + int Lattice::createOrthorhombicLattice(double latticeParameters[3]){
149 +   double cellx2, celly2, cellz2;
150 +   double rroot3;
151 +  
152 +   cellLengthX = latticeParameters[0];
153 +   cellLengthY = latticeParameters[1];
154 +   cellLengthZ = latticeParameters[2];
155 +
156 +   cellx2  = 0.5 * latticeParameters[0];
157 +   celly2  = 0.5 * latticeParameters[1];
158 +   cellz2  = 0.5 * latticeParameters[2];
159 +   rroot3 = 1.0 / sqrt(3.0);
160 +
161 +   nCellSites = 4;
162 +   // create new unit cells
163 +   thisUnitCell.sx   = new double[nCellSites];
164 +   thisUnitCell.sy   = new double[nCellSites];
165 +   thisUnitCell.sz   = new double[nCellSites];
166 +   thisUnitCell.s_ex = new double[nCellSites];
167 +   thisUnitCell.s_ey = new double[nCellSites];
168 +   thisUnitCell.s_ez = new double[nCellSites];
169 +
170 +   // add members to each unit cell
171 +   // Molecule 1
172 +   thisUnitCell.sx[0]   = 0.0;
173 +   thisUnitCell.sy[0]   = 0.0;
174 +   thisUnitCell.sz[0]   = 0.0;
175 +   thisUnitCell.s_ex[0] = rroot3;
176 +   thisUnitCell.s_ey[0] = rroot3;
177 +   thisUnitCell.s_ez[0] = rroot3;
178 +
179 +     // Molecule 2
180 +   thisUnitCell.sx[1]   = 0.0;
181 +   thisUnitCell.sy[1]   = celly2;
182 +   thisUnitCell.sz[1]   = cellz2;
183 +   thisUnitCell.s_ex[1] = -rroot3;
184 +   thisUnitCell.s_ey[1] = rroot3;
185 +   thisUnitCell.s_ez[1] = -rroot3;
186 +    
187 +     // Molecule 3
188 +   thisUnitCell.sx[2]   = cellx2;
189 +   thisUnitCell.sy[2]   = celly2;
190 +   thisUnitCell.sz[2]   = 0.0;
191 +   thisUnitCell.s_ex[2] = rroot3;
192 +   thisUnitCell.s_ey[2] = -rroot3;
193 +   thisUnitCell.s_ez[2] = -rroot3;
194 +
195 +     // Molecule 4
196 +   thisUnitCell.sx[3]   = cellx2;
197 +   thisUnitCell.sy[3]   = 0.0;
198 +   thisUnitCell.sz[3]   = cellz2;
199 +   thisUnitCell.s_ex[3] = -rroot3;
200 +   thisUnitCell.s_ey[3] = -rroot3;
201 +   thisUnitCell.s_ez[3] = rroot3;
202 +
203 +     return 0;
204 + }
205 +
206 +
207   // Body centered cubic lattice
208   int Lattice::createBccLattice(double latticeParameter){
209     return 0;
# Line 263 | Line 362 | Lattice::~Lattice(void){
362    
363     for( iref=0;iref < nCellSites;iref++){
364  
365 <     latticePosX[iref] = thisUnitCell.sx[iref] +
366 <       cellLength * (double( ix ) - 0.5);
367 <     latticePosY[iref] = thisUnitCell.sy[iref] +
368 <       cellLength * (double( iy ) - 0.5);
369 <     latticePosZ[iref] = thisUnitCell.sz[iref] +
370 <       cellLength * (double( iz ) - 0.5);
365 >     latticePosX[iref] = startX + thisUnitCell.sx[iref] +
366 >       cellLengthX * (double( ix ) - 0.5);
367 >     latticePosY[iref] = startY + thisUnitCell.sy[iref] +
368 >       cellLengthY * (double( iy ) - 0.5);
369 >     latticePosZ[iref] = startZ + thisUnitCell.sz[iref] +
370 >       cellLengthZ * (double( iz ) - 0.5);
371      
372     }
373  

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