Changeset 1f2e46 for molecuilder/src/linkedcell.cpp
- Timestamp:
- Apr 22, 2010, 2:00:03 PM (16 years ago)
- Children:
- 423c7b
- Parents:
- c43766
- File:
-
- 1 edited
-
molecuilder/src/linkedcell.cpp (modified) (11 diffs)
Legend:
- Unmodified
- Added
- Removed
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molecuilder/src/linkedcell.cpp
rc43766 r1f2e46 45 45 max.Zero(); 46 46 min.Zero(); 47 Log() << Verbose(1) << "Begin of LinkedCell" << endl;47 DoLog(1) && (Log() << Verbose(1) << "Begin of LinkedCell" << endl); 48 48 if ((set == NULL) || (set->IsEmpty())) { 49 49 DoeLog(1) && (eLog()<< Verbose(1) << "set is NULL or contains no linked cell nodes!" << endl); … … 68 68 set->GoToNext(); 69 69 } 70 Log() << Verbose(2) << "Bounding box is " << min << " and " << max << "." << endl;70 DoLog(2) && (Log() << Verbose(2) << "Bounding box is " << min << " and " << max << "." << endl); 71 71 72 72 // 2. find then number of cells per axis … … 74 74 N[i] = (int)floor((max.x[i] - min.x[i])/RADIUS)+1; 75 75 } 76 Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl;76 DoLog(2) && (Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl); 77 77 78 78 // 3. allocate the lists 79 Log() << Verbose(2) << "Allocating cells ... ";79 DoLog(2) && (Log() << Verbose(2) << "Allocating cells ... "); 80 80 if (LC != NULL) { 81 81 DoeLog(1) && (eLog()<< Verbose(1) << "Linked Cell list is already allocated, I do nothing." << endl); … … 86 86 LC [index].clear(); 87 87 } 88 Log() << Verbose(0) << "done." << endl;88 DoLog(0) && (Log() << Verbose(0) << "done." << endl); 89 89 90 90 // 4. put each atom into its respective cell 91 Log() << Verbose(2) << "Filling cells ... ";91 DoLog(2) && (Log() << Verbose(2) << "Filling cells ... "); 92 92 set->GoToFirst(); 93 93 while (!set->IsEnd()) { … … 101 101 set->GoToNext(); 102 102 } 103 Log() << Verbose(0) << "done." << endl;104 Log() << Verbose(1) << "End of LinkedCell" << endl;103 DoLog(0) && (Log() << Verbose(0) << "done." << endl); 104 DoLog(1) && (Log() << Verbose(1) << "End of LinkedCell" << endl); 105 105 }; 106 106 … … 120 120 max.Zero(); 121 121 min.Zero(); 122 Log() << Verbose(1) << "Begin of LinkedCell" << endl;122 DoLog(1) && (Log() << Verbose(1) << "Begin of LinkedCell" << endl); 123 123 if (set->empty()) { 124 124 DoeLog(1) && (eLog()<< Verbose(1) << "set contains no linked cell nodes!" << endl); … … 140 140 } 141 141 } 142 Log() << Verbose(2) << "Bounding box is " << min << " and " << max << "." << endl;142 DoLog(2) && (Log() << Verbose(2) << "Bounding box is " << min << " and " << max << "." << endl); 143 143 144 144 // 2. find then number of cells per axis … … 146 146 N[i] = (int)floor((max.x[i] - min.x[i])/RADIUS)+1; 147 147 } 148 Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl;148 DoLog(2) && (Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl); 149 149 150 150 // 3. allocate the lists 151 Log() << Verbose(2) << "Allocating cells ... ";151 DoLog(2) && (Log() << Verbose(2) << "Allocating cells ... "); 152 152 if (LC != NULL) { 153 153 DoeLog(1) && (eLog()<< Verbose(1) << "Linked Cell list is already allocated, I do nothing." << endl); … … 158 158 LC [index].clear(); 159 159 } 160 Log() << Verbose(0) << "done." << endl;160 DoLog(0) && (Log() << Verbose(0) << "done." << endl); 161 161 162 162 // 4. put each atom into its respective cell 163 Log() << Verbose(2) << "Filling cells ... ";163 DoLog(2) && (Log() << Verbose(2) << "Filling cells ... "); 164 164 for (LinkedNodes::iterator Runner = set->begin(); Runner != set->end(); Runner++) { 165 165 Walker = *Runner; … … 171 171 //Log() << Verbose(2) << *Walker << " goes into cell " << n[0] << ", " << n[1] << ", " << n[2] << " with No. " << index << "." << endl; 172 172 } 173 Log() << Verbose(0) << "done." << endl;174 Log() << Verbose(1) << "End of LinkedCell" << endl;173 DoLog(0) && (Log() << Verbose(0) << "done." << endl); 174 DoLog(1) && (Log() << Verbose(1) << "End of LinkedCell" << endl); 175 175 }; 176 176 … … 399 399 return TesselList; 400 400 } else 401 Log() << Verbose(1) << "Distance of closest cell to center of sphere with radius " << radius << " is " << dist << "." << endl;401 DoLog(1) && (Log() << Verbose(1) << "Distance of closest cell to center of sphere with radius " << radius << " is " << dist << "." << endl); 402 402 403 403 // gather all neighbours first, then look who fulfills distance criteria
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