FOX/ObjCryst++  1.10.X (development)
1 /* ObjCryst++ Object-Oriented Crystallographic Library
2  (c) 2000-2002 Vincent Favre-Nicolin
3  2000-2001 University of Geneva (Switzerland)
5  This program is free software; you can redistribute it and/or modify
6  it under the terms of the GNU General Public License as published by
7  the Free Software Foundation; either version 2 of the License, or
8  (at your option) any later version.
10  This program is distributed in the hope that it will be useful,
11  but WITHOUT ANY WARRANTY; without even the implied warranty of
13  GNU General Public License for more details.
15  You should have received a copy of the GNU General Public License
16  along with this program; if not, write to the Free Software
17  Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
18 */
19 /* ScatteringPowerSphere.h
20 * header file for the Spherical scattering power (fullerenes, etc..)
21 *
22 */
27 #include "ObjCryst/CrystVector/CrystVector.h"
28 #include "ObjCryst/ObjCryst/ScatteringPower.h"
30 namespace ObjCryst
31 {
42 {
43  public:
56  ScatteringPowerSphere(const string &name,const REAL radius,const REAL bIso=1.0);
59  void Init(const string &name,const REAL radius,const REAL bIso=1.0);
60  virtual const string& GetClassName() const;
61  virtual CrystVector_REAL GetScatteringFactor(const ScatteringData &data,
62  const int spgSymPosIndex=0) const;
63  virtual REAL GetForwardScatteringFactor(const RadiationType) const;
64  virtual CrystVector_REAL GetTemperatureFactor(const ScatteringData &data,
65  const int spgSymPosIndex=0) const;
66  virtual CrystMatrix_REAL GetResonantScattFactReal(const ScatteringData &data,
67  const int spgSymPosIndex=0) const;
68  virtual CrystMatrix_REAL GetResonantScattFactImag(const ScatteringData &data,
69  const int spgSymPosIndex=0) const;
70  REAL GetRadius()const;
71  virtual void Print()const;
72  virtual void XMLOutput(ostream &os,int indent=0)const;
73  virtual void XMLInput(istream &is,const XMLCrystTag &tag);
74  private:
75  virtual void InitRefParList();
76  // Avoid compiler warnings. Explicitly hide the base-class method.
77  void Init();
79  REAL mBiso;
82  REAL mRadius;
83  #ifdef __WX__CRYST__
84  public:
85  virtual WXCrystObjBasic* WXCreate(wxWindow*);
86  friend class WXScatteringPowerSphere;
87  #endif
88 };
90 }//namespace
91 #endif
virtual void XMLOutput(ostream &os, int indent=0) const
Output to stream in well-formed XML.
virtual const string & GetClassName() const
Name for this class ("RefinableObj", "Crystal",...).
virtual CrystVector_REAL GetTemperatureFactor(const ScatteringData &data, const int spgSymPosIndex=0) const
Get the temperature factor for all reflections of a given ScatteringData object.
virtual CrystMatrix_REAL GetResonantScattFactImag(const ScatteringData &data, const int spgSymPosIndex=0) const
Get the imaginary part of the resonant scattering factor.
Class to compute structure factors for a set of reflections and a Crystal.
Default constructor.
virtual CrystVector_REAL GetScatteringFactor(const ScatteringData &data, const int spgSymPosIndex=0) const
Get the Scattering factor for all reflections of a given ScatteringData object.
Abstract base class for all objects in wxCryst.
Definition: wxCryst.h:127
\ brief ScatteringPower for a spherical particule
REAL mBiso
Isotropic temperature B-factor.
REAL GetRadius() const
Return the physical radius of this type of scatterer (for 3D display purposes).
virtual CrystMatrix_REAL GetResonantScattFactReal(const ScatteringData &data, const int spgSymPosIndex=0) const
Get the real part of the resonant scattering factor.
void Init()
Initialization of the object, used by all constructors, and operator=.
virtual void XMLInput(istream &is, const XMLCrystTag &tag)
Input From stream.
virtual REAL GetForwardScatteringFactor(const RadiationType) const
Get the scattering factor at (0,0,0).
The namespace which includes all objects (crystallographic and algorithmic) in ObjCryst++.
Definition: Atom.cpp:47
REAL mRadius
Radius of the sphere.
Type of radiation used.
Definition: General.h:94
class to input or output a well-formatted xml beginning or ending tag.
wxCryst class for ScatteringPowerSphere
Abstract Base Class to describe the scattering power of any Scatterer component in a crystal...