132 |
|
newVec = rotTrans * u; |
133 |
|
|
134 |
|
atomInfo = new AtomInfo; |
135 |
< |
atomInfo->AtomType = "X"; |
135 |
> |
atomInfo->atomTypeName = "X"; |
136 |
|
atomInfo->pos[0] = pos[0]; |
137 |
|
atomInfo->pos[1] = pos[1]; |
138 |
|
atomInfo->pos[2] = pos[2]; |
147 |
|
newVec = rotTrans * ox; |
148 |
|
|
149 |
|
atomInfo = new AtomInfo; |
150 |
< |
atomInfo->AtomType = "O"; |
150 |
> |
atomInfo->atomTypeName = "O"; |
151 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
152 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
153 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
160 |
|
//matVecMul3(rotTrans, h1, newVec); |
161 |
|
newVec = rotTrans * h1; |
162 |
|
atomInfo = new AtomInfo; |
163 |
< |
atomInfo->AtomType = "H"; |
163 |
> |
atomInfo->atomTypeName = "H"; |
164 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
165 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
166 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
173 |
|
//matVecMul3(rotTrans, h2, newVec); |
174 |
|
newVec = rotTrans * h2; |
175 |
|
atomInfo = new AtomInfo; |
176 |
< |
atomInfo->AtomType = "H"; |
176 |
> |
atomInfo->atomTypeName = "H"; |
177 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
178 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
179 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
267 |
|
|
268 |
|
newVec = rotTrans * c1; |
269 |
|
atomInfo = new AtomInfo; |
270 |
< |
atomInfo->AtomType = "C"; |
270 |
> |
atomInfo->atomTypeName = "C"; |
271 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
272 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
273 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
278 |
|
|
279 |
|
newVec = rotTrans * c2; |
280 |
|
atomInfo = new AtomInfo; |
281 |
< |
atomInfo->AtomType = "C"; |
281 |
> |
atomInfo->atomTypeName = "C"; |
282 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
283 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
284 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
289 |
|
|
290 |
|
newVec = rotTrans * c3; |
291 |
|
atomInfo = new AtomInfo; |
292 |
< |
atomInfo->AtomType = "C"; |
292 |
> |
atomInfo->atomTypeName = "C"; |
293 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
294 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
295 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
300 |
|
|
301 |
|
newVec = rotTrans * c4; |
302 |
|
atomInfo = new AtomInfo; |
303 |
< |
atomInfo->AtomType = "C"; |
303 |
> |
atomInfo->atomTypeName = "C"; |
304 |
|
atomInfo->pos[0] = pos[0] + newVec[0]; |
305 |
|
atomInfo->pos[1] = pos[1] + newVec[1]; |
306 |
|
atomInfo->pos[2] = pos[2] + newVec[2]; |
355 |
|
atomData->setID("ATOMDATA"); |
356 |
|
|
357 |
|
pos = atom->getPos(); |
358 |
< |
atomInfo->AtomType = atom->getType(); |
358 |
> |
atomInfo->atomTypeName = atom->getType(); |
359 |
> |
printf("setting a type to %s\n", atom->getType().c_str()); |
360 |
|
atomInfo->pos[0] = pos[0]; |
361 |
|
atomInfo->pos[1] = pos[1]; |
362 |
|
atomInfo->pos[2] = pos[2]; |
387 |
|
atomData->setID("ATOMDATA"); |
388 |
|
atomInfo = new AtomInfo; |
389 |
|
|
390 |
< |
atomInfo->AtomType = datom->getType(); |
390 |
> |
atomInfo->atomTypeName = datom->getType(); |
391 |
|
atomInfo->pos[0] = pos[0]; |
392 |
|
atomInfo->pos[1] = pos[1]; |
393 |
|
atomInfo->pos[2] = pos[2]; |