BALL 1.5.0
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spaceGroupParameters.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3
4#ifndef BALL_XRAY_SPACEGROUPPARAMETERS_H
5#define BALL_XRAY_SPACEGROUPPARAMETERS_H
6
7#ifndef BALL_FORMAT_PARAMETERSECTION_H
9#endif
10
11#ifndef BALL_MATHS_MATRIX44_H
12# include <BALL/MATHS/matrix44.h>
13#endif
14
15namespace BALL
16{
22 : public ParameterSection
23 {
24 public:
25
29
31 virtual void clear();
32 virtual bool extractSpaceGroup(Parameters& parameters, const String& space_group);
33 virtual bool extractSpaceGroup(Parameters& parameters, const Position iucr_no);
34 //std::vector<Matrix4x4> getSymMatrices();
35
36 protected:
37
38 std::vector<Matrix4x4> symops_;
39 };
40} // namespace BALL
41
42#endif // BALL_XRAY_SPACEGROUPPARAMETERS_H
std::vector< Matrix4x4 > symops_
virtual bool extractSpaceGroup(Parameters &parameters, const Position iucr_no)
virtual bool extractSpaceGroup(Parameters &parameters, const String &space_group)
#define BALL_EXPORT