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Comparing trunk/src/visitors/OtherVisitor.cpp (file contents):
Revision 1118 by chuckv, Tue Jan 16 22:18:04 2007 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

# Line 6 | Line 6
6   * redistribute this software in source and binary code form, provided
7   * that the following conditions are met:
8   *
9 < * 1. Acknowledgement of the program authors must be made in any
10 < *    publication of scientific results based in part on use of the
11 < *    program.  An acceptable form of acknowledgement is citation of
12 < *    the article in which the program was described (Matthew
13 < *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 < *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 < *    Parallel Simulation Engine for Molecular Dynamics,"
16 < *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 < *
18 < * 2. Redistributions of source code must retain the above copyright
9 > * 1. Redistributions of source code must retain the above copyright
10   *    notice, this list of conditions and the following disclaimer.
11   *
12 < * 3. Redistributions in binary form must reproduce the above copyright
12 > * 2. Redistributions in binary form must reproduce the above copyright
13   *    notice, this list of conditions and the following disclaimer in the
14   *    documentation and/or other materials provided with the
15   *    distribution.
# Line 37 | Line 28
28   * arising out of the use of or inability to use software, even if the
29   * University of Notre Dame has been advised of the possibility of
30   * such damages.
31 + *
32 + * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33 + * research, please cite the appropriate papers when you publish your
34 + * work.  Good starting points are:
35 + *                                                                      
36 + * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).            
37 + * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
38 + * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
39 + * [4]  Vardeman & Gezelter, in progress (2009).                        
40   */
41   #include "selection/SelectionManager.hpp"
42   #include "visitors/OtherVisitor.hpp"
# Line 44 | Line 44
44   #include "primitives/RigidBody.hpp"
45   #include "primitives/Molecule.hpp"
46   #include "brains/SimInfo.hpp"
47 < namespace oopse {
47 > namespace OpenMD {
48  
49    void WrappingVisitor::visit(Atom *atom) {
50      internalVisit(atom);
# Line 291 | Line 291 | namespace oopse {
291      } else
292        return;
293  
294 +    AtomType* at = dynamic_cast<Atom *>(sd)->getAtomType();
295 +    std::string bn = baseTypeName(at);
296 +
297      if (posOnly_){
298        for( atomInfo = atomData->beginAtomInfo(i); atomInfo;
299             atomInfo = atomData->nextAtomInfo(i) ) {
300 <        sprintf(buffer,
300 >        if (atomInfo->hasCharge) {
301 >          sprintf(buffer,
302 >                  "%s%15.8f%15.8f%15.8f%15.8f",
303 >                  bn.c_str(),
304 >                  atomInfo->pos[0],
305 >                  atomInfo->pos[1],
306 >                  atomInfo->pos[2],
307 >                  atomInfo->charge);
308 >        } else {
309 >          sprintf(buffer,
310                  "%s%15.8f%15.8f%15.8f",
311 <                atomInfo->atomTypeName.c_str(),
312 <                atomInfo->pos[0],
313 <                atomInfo->pos[1],
314 <                atomInfo->pos[2]);
311 >                  bn.c_str(),
312 >                  atomInfo->pos[0],
313 >                  atomInfo->pos[1],
314 >                  atomInfo->pos[2]);
315 >        }
316          frame.push_back(buffer);
317        }
318      }else{
319        for( atomInfo = atomData->beginAtomInfo(i); atomInfo;
320             atomInfo = atomData->nextAtomInfo(i) ) {
321 +        if (atomInfo->hasCharge) {
322          sprintf(buffer,
323 +                "%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f",
324 +                bn.c_str(),
325 +                atomInfo->pos[0],
326 +                atomInfo->pos[1],
327 +                atomInfo->pos[2],
328 +                atomInfo->charge,
329 +                atomInfo->dipole[0],
330 +                atomInfo->dipole[1],
331 +                atomInfo->dipole[2]);
332 +        } else {
333 +        sprintf(buffer,
334                  "%s%15.8f%15.8f%15.8f%15.8f%15.8f%15.8f",
335 <                atomInfo->atomTypeName.c_str(),
335 >                bn.c_str(),
336                  atomInfo->pos[0],
337                  atomInfo->pos[1],
338                  atomInfo->pos[2],
339                  atomInfo->dipole[0],
340                  atomInfo->dipole[1],
341                  atomInfo->dipole[2]);
342 +        }
343          frame.push_back(buffer);
344        }
345      }
# Line 350 | Line 376 | namespace oopse {
376        outStream << *i << std::endl;
377    }
378  
379 +  std::string XYZVisitor::trimmedName(const std::string&atomTypeName) {    
380 +    return atomTypeName.substr(0, atomTypeName.find('-'));
381 +  }
382 +
383 +  std::string XYZVisitor::baseTypeName(AtomType* at) {
384 +    std::vector<AtomType*> ayb = at->allYourBase();
385 +    return ayb[ayb.size()-1]->getName();
386 +  }
387 +
388    const std::string XYZVisitor::toString() {
389      char        buffer[65535];
390      std::string result;
# Line 517 | Line 552 | namespace oopse {
552      return result;
553    }
554  
555 < } //namespace oopse
555 > } //namespace OpenMD

Comparing trunk/src/visitors/OtherVisitor.cpp (property svn:keywords):
Revision 1118 by chuckv, Tue Jan 16 22:18:04 2007 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

# Line 0 | Line 1
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