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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 821 by mmeineke, Fri Oct 24 22:17:45 2003 UTC

# Line 4 | Line 4
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;
11    latticePosY = NULL;
12    latticePosZ = NULL;
13  
14 +  startX = 0.0;
15 +  startY = 0.0;
16 +  startZ = 0.0;
17  
18    switch(latticeType){
19      
20    case FCC_LATTICE_TYPE:
21 <    hasError = createFccLattice(latticeSpacing);
21 >    hasError = createFccLattice(latticeParameter);
22      break;
23      
24    case BCC_LATTICE_TYPE:
25 <    hasError = createBccLattice(latticeSpacing);
25 >    hasError = createBccLattice(latticeParameter);
26      break;
27      
28    case HCP_LATTICE_TYPE:
29 <    hasError = createHcpLattice(latticeSpacing);
29 >    hasError = createHcpLattice(latticeParameter);
30      break;
31  
32    case HCPWATER_LATTICE_TYPE:
33 <    hasError = createHcpWaterLattice(latticeSpacing);
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.....
42 >    //simerror here.....
43 >    ;
44 >  }
45 >  
46 >  latticePosX = new double[nCellSites];
47 >  latticePosY = new double[nCellSites];
48 >  latticePosZ = new double[nCellSites];
49 >  
50 >  return;
51 > }
52  
53 <    latticePosX = new double[nCellSites];
54 <    latticePosY = new double[nCellSites];
55 <    latticePosZ = new double[nCellSites];
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  
# Line 48 | Line 88 | Lattice::~Lattice(void){
88   }
89  
90  
91 < int Lattice::createFccLattice(double latticeSpacing){
91 > int Lattice::createFccLattice(double latticeParameter){
92     double cell2;
93     double rroot3;
94    
95 <   cell2  = 0.5 * latticeSpacing;
95 >   cellLengthX = latticeParameter;
96 >   cellLengthY = latticeParameter;
97 >   cellLengthZ = latticeParameter;
98 >
99 >   cell2  = 0.5 * latticeParameter;
100     rroot3 = 1.0 / sqrt(3.0);
101  
102     nCellSites = 4;
# Line 93 | Line 137 | Lattice::~Lattice(void){
137     thisUnitCell.sx[3]   = cell2;
138     thisUnitCell.sy[3]   = 0.0;
139     thisUnitCell.sz[3]   = cell2;
140 +   thisUnitCell.s_ex[3] = -rroot3;
141 +   thisUnitCell.s_ey[3] = -rroot3;
142 +   thisUnitCell.s_ez[3] = rroot3;
143 +
144 +     return 0;
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;
# Line 102 | Line 205 | Lattice::~Lattice(void){
205  
206  
207   // Body centered cubic lattice
208 < int Lattice::createBccLattice(double latticeSpacing){
208 > int Lattice::createBccLattice(double latticeParameter){
209     return 0;
210   }
211  
212  
213   // Standard HCP lattice
214 < int Lattice::createHcpLattice(double latticeSpacing){
214 > int Lattice::createHcpLattice(double latticeParameter){
215     return 0;
216   }
217  
218   // HCP contains tetrahedral sites for waters
219 < int Lattice::createHcpWaterLattice(double latticeSpacing){
219 > int Lattice::createHcpWaterLattice(double latticeParameter){
220 >
221 >   return 0;
222 >  
223     double rroot3;
224     double cell;
225     double cell2;
# Line 135 | Line 241 | Lattice::~Lattice(void){
241     thisUnitCell.s_ez = new double[nCellSites];
242    
243     rroot3 = 1.0 / sqrt(3.0);
244 <   cell   = latticeSpacing;
244 >   cell   = latticeParameter;
245     cell2  = 0.5  * cell;
246     cell4  = 0.25 * cell;
247     cell16 = cell / 6.0;
# Line 249 | Line 355 | Lattice::~Lattice(void){
355  
356   //Returns lattice points when called repeatedly
357   int Lattice::getLatticePoints(double** thePosX, double** thePosY,
358 <                                double** thePosZ,
359 <                                int ix, int iy, int iz){
358 >                double** thePosZ,
359 >                int ix, int iy, int iz){
360  
361     int iref;
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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