| 40 |
|
* |
| 41 |
|
* NanoVolume.hpp |
| 42 |
|
* |
| 43 |
– |
* Purpose: To calculate convexhull, hull volume and radius |
| 44 |
– |
* using the CGAL library. |
| 45 |
– |
* |
| 43 |
|
* Created by Charles F. Vardeman II on 14 Dec 2006. |
| 44 |
|
* @author Charles F. Vardeman II |
| 45 |
< |
* @version $Id: NanoVolume.hpp,v 1.1 2007-09-17 20:11:47 chuckv Exp $ |
| 45 |
> |
* @version $Id: NanoVolume.hpp,v 1.7 2009-10-22 14:19:26 gezelter Exp $ |
| 46 |
|
* |
| 47 |
|
*/ |
| 48 |
|
#ifndef APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_ |
| 49 |
|
#define APPLICATIONS_STATICPROPS_NANOVOLUME_HPP_ |
| 53 |
– |
|
| 50 |
|
#include <vector> |
| 51 |
< |
#include "math/vector3.hpp" |
| 51 |
> |
#include "config.h" |
| 52 |
> |
#include "math/Vector3.hpp" |
| 53 |
|
#include "selection/SelectionEvaluator.hpp" |
| 54 |
|
#include "selection/SelectionManager.hpp" |
| 55 |
|
#include "applications/staticProps/StaticAnalyser.hpp" |
| 56 |
|
|
| 57 |
+ |
#ifdef HAVE_QHULL |
| 58 |
+ |
#include "math/ConvexHull.hpp" |
| 59 |
+ |
#endif |
| 60 |
|
|
| 61 |
|
namespace oopse { |
| 62 |
|
class NanoVolume : public StaticAnalyser { |
| 69 |
|
std::string selectionScript_; |
| 70 |
|
SelectionManager seleMan_; |
| 71 |
|
SelectionEvaluator evaluator_; |
| 72 |
< |
std::vector<Vector3d> pos_; |
| 72 |
> |
std::vector<StuntDouble*> theAtoms_; |
| 73 |
|
int frameCounter_; |
| 74 |
+ |
RealType totalVolume_; |
| 75 |
|
|
| 76 |
|
}; |
| 77 |
|
} |
