OpenStructure
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
structure_analysis.hh
Go to the documentation of this file.
1 //------------------------------------------------------------------------------
2 // This file is part of the OpenStructure project <www.openstructure.org>
3 //
4 // Copyright (C) 2008-2011 by the OpenStructure authors
5 //
6 // This library is free software; you can redistribute it and/or modify it under
7 // the terms of the GNU Lesser General Public License as published by the Free
8 // Software Foundation; either version 3.0 of the License, or (at your option)
9 // any later version.
10 // This library is distributed in the hope that it will be useful, but WITHOUT
11 // ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
12 // FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
13 // details.
14 //
15 // You should have received a copy of the GNU Lesser General Public License
16 // along with this library; if not, write to the Free Software Foundation, Inc.,
17 // 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
18 //------------------------------------------------------------------------------
19 
20 /*
21  * Niklaus Johner
22  */
23 #ifndef OST_STRUCTURE_ANALYSIS_HH
24 #define OST_STRUCTURE_ANALYSIS_HH
25 
27 
28 #include <ost/mol/entity_view.hh>
29 #include <ost/mol/entity_handle.hh>
30 #if OST_IMG_ENABLED
31 # include <ost/img/map.hh>
32 #endif
33 
34 namespace ost { namespace mol { namespace alg {
36 #if OST_IMG_ENABLED
37  std::vector<Real> DLLEXPORT_OST_MOL_ALG CalculateAgreementWithDensityMap(const geom::Vec3List& vl, img::MapHandle& density_map);
38  Real DLLEXPORT_OST_MOL_ALG CalculateAverageAgreementWithDensityMap(const geom::Vec3List& vl, img::MapHandle& density_map);
39 #endif
40  void DLLEXPORT_OST_MOL_ALG WrapEntityInPeriodicCell(EntityHandle eh, const geom::Vec3 cell_center, const geom::Vec3 ucell_size, const geom::Vec3 ucell_angles=geom::Vec3(), bool group_res=true, bool follow_bond=true);
41  std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view1, const EntityView& view2);
42  std::vector< std::vector<Real> > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView& view);
43 }}}//ns
44 #endif
#define DLLEXPORT_OST_MOL_ALG
float Real
Definition: base.hh:44
geom::Vec3List DLLEXPORT_OST_MOL_ALG GetPosListFromView(const EntityView &view)
std::vector< std::vector< Real > > DLLEXPORT_OST_MOL_ALG PariwiseDistanceMatrix(const EntityView &view1, const EntityView &view2)
Three dimensional vector class, using Real precision.
Definition: vec3.hh:42
ImageHandle MapHandle
Definition: map.hh:26
void DLLEXPORT_OST_MOL_ALG WrapEntityInPeriodicCell(EntityHandle eh, const geom::Vec3 cell_center, const geom::Vec3 ucell_size, const geom::Vec3 ucell_angles=geom::Vec3(), bool group_res=true, bool follow_bond=true)