Main Page   Namespace List   Class Hierarchy   Alphabetical List   Compound List   File List   Namespace Members   Compound Members   Related Pages  

GeomStructFactor.h

00001 // This file declares all the functions used to compute the geometrical
00002 //structure factors
00003 
00004 //Use pointers for the calculation of geometrical structure factors ?
00005 //Else use the blitz library...
00006 //This is *not* useful for performance reasons, but rather
00007 //for memory /disk space reasons when using the GNU gcc compiler.
00008 //(complex array expressions using blitz take a *huge* space
00009 //on disk and in memory when compiling). Performance is still the best...
00010 
00011 #ifndef _VFN_RC_CRISTALLO_GEOM_STRUCT_FACTOR_H_
00012 #define _VFN_RC_CRISTALLO_GEOM_STRUCT_FACTOR_H_
00013 
00014 #include "CrystVector/CrystVector.h"
00015 
00016 #include <cmath>
00017 
00018 namespace ObjCryst
00019 {
00020 
00021 // This is the default fonction, which does *not* use
00022 //the geometrical structure factor, but calculates all the symmetric
00023 //positions of the atom. This is done for SpaceGroups which
00024 //do not yet have a coded Geom Structure factor, or for those
00025 //where it does not make much difference
00027 void RealGeomStructFactor      (const double x,
00028                                 const double y,
00029                                 const double z,
00030                                 const CrystVector_double&h,
00031                                 const CrystVector_double&k,
00032                                 const CrystVector_double&l,
00033                                 CrystVector_double& rsf);
00034 // Same for the imaginary part
00036 void ImagGeomStructFactor      (const double x,
00037                                 const double y,
00038                                 const double z,
00039                                 const CrystVector_double&h,
00040                                 const CrystVector_double&k,
00041                                 const CrystVector_double&l,
00042                                 CrystVector_double& rsf);
00043 
00044 
00046 void RealGeomStructFactor_1    (const double x,
00047                                 const double y,
00048                                 const double z,
00049                                 const CrystVector_double&h,
00050                                 const CrystVector_double&k,
00051                                 const CrystVector_double&l,
00052                                 CrystVector_double& rsf);
00053 
00055 void RealGeomStructFactor_2    (const double x,
00056                                 const double y,
00057                                 const double z,
00058                                 const CrystVector_double&h,
00059                                 const CrystVector_double&k,
00060                                 const CrystVector_double&l,
00061                                 CrystVector_double& rsf);
00062 
00064 void RealGeomStructFactor_67   (const double x,
00065                                 const double y,
00066                                 const double z,
00067                                 const CrystVector_double&h,
00068                                 const CrystVector_double&k,
00069                                 const CrystVector_double&l,
00070                                 CrystVector_double& rsf);
00071 
00073 void RealGeomStructFactor_67ba_c(const double x,
00074                                 const double y,
00075                                 const double z,
00076                                 const CrystVector_double&h,
00077                                 const CrystVector_double&k,
00078                                 const CrystVector_double&l,
00079                                 CrystVector_double& rsf);
00080 
00082 void RealGeomStructFactor_67cab(const double x,
00083                                 const double y,
00084                                 const double z,
00085                                 const CrystVector_double&h,
00086                                 const CrystVector_double&k,
00087                                 const CrystVector_double&l,
00088                                 CrystVector_double& rsf);
00089 
00091 void RealGeomStructFactor_67_cba(const double x,
00092                                 const double y,
00093                                 const double z,
00094                                 const CrystVector_double&h,
00095                                 const CrystVector_double&k,
00096                                 const CrystVector_double&l,
00097                                 CrystVector_double& rsf);
00098 
00100 void RealGeomStructFactor_67bca(const double x,
00101                                 const double y,
00102                                 const double z,
00103                                 const CrystVector_double&h,
00104                                 const CrystVector_double&k,
00105                                 const CrystVector_double&l,
00106                                 CrystVector_double& rsf);
00107                                 
00109 void RealGeomStructFactor_67a_cb(const double x,
00110                                 const double y,
00111                                 const double z,
00112                                 const CrystVector_double&h,
00113                                 const CrystVector_double&k,
00114                                 const CrystVector_double&l,
00115                                 CrystVector_double& rsf);
00116                                 
00118 void RealGeomStructFactor_97   (const double x,
00119                                 const double y,
00120                                 const double z,
00121                                 const CrystVector_double&h,
00122                                 const CrystVector_double&k,
00123                                 const CrystVector_double&l,
00124                                 CrystVector_double& rsf);
00125 
00127 void RealGeomStructFactor_230  (const double x,
00128                                 const double y,
00129                                 const double z,
00130                                 const CrystVector_double&h,
00131                                 const CrystVector_double&k,
00132                                 const CrystVector_double&l,
00133                                 CrystVector_double& rsf);
00134 
00137 
00139 void ImagGeomStructFactor_centro(const double x,
00140                                 const double y,
00141                                 const double z,
00142                                 const CrystVector_double&h,
00143                                 const CrystVector_double&k,
00144                                 const CrystVector_double&l,
00145                                 CrystVector_double& isf); //do nothing
00146 
00148 void ImagGeomStructFactor_1    (const double x,
00149                                 const double y,
00150                                 const double z,
00151                                 const CrystVector_double&h,
00152                                 const CrystVector_double&k,
00153                                 const CrystVector_double&l,
00154                                 CrystVector_double& isf);
00155 
00157 void ImagGeomStructFactor_2    (const double x,
00158                                 const double y,
00159                                 const double z,
00160                                 const CrystVector_double&h,
00161                                 const CrystVector_double&k,
00162                                 const CrystVector_double&l,
00163                                 CrystVector_double& isf);
00164 
00166 void ImagGeomStructFactor_67   (const double x,
00167                                 const double y,
00168                                 const double z,
00169                                 const CrystVector_double&h,
00170                                 const CrystVector_double&k,
00171                                 const CrystVector_double&l,
00172                                 CrystVector_double& isf);
00173 
00175 void ImagGeomStructFactor_67ba_c(const double x,
00176                                 const double y,
00177                                 const double z,
00178                                 const CrystVector_double&h,
00179                                 const CrystVector_double&k,
00180                                 const CrystVector_double&l,
00181                                 CrystVector_double& rsf);
00182 
00184 void ImagGeomStructFactor_67cab(const double x,
00185                                 const double y,
00186                                 const double z,
00187                                 const CrystVector_double&h,
00188                                 const CrystVector_double&k,
00189                                 const CrystVector_double&l,
00190                                 CrystVector_double& rsf);
00191 
00193 void ImagGeomStructFactor_67_cba(const double x,
00194                                 const double y,
00195                                 const double z,
00196                                 const CrystVector_double&h,
00197                                 const CrystVector_double&k,
00198                                 const CrystVector_double&l,
00199                                 CrystVector_double& rsf);
00200 
00202 void ImagGeomStructFactor_67bca(const double x,
00203                                 const double y,
00204                                 const double z,
00205                                 const CrystVector_double&h,
00206                                 const CrystVector_double&k,
00207                                 const CrystVector_double&l,
00208                                 CrystVector_double& rsf);
00209                                 
00211 void ImagGeomStructFactor_67a_cb(const double x,
00212                                 const double y,
00213                                 const double z,
00214                                 const CrystVector_double&h,
00215                                 const CrystVector_double&k,
00216                                 const CrystVector_double&l,
00217                                 CrystVector_double& rsf);
00218                                 
00220 void ImagGeomStructFactor_97   (const double x,
00221                                 const double y,
00222                                 const double z,
00223                                 const CrystVector_double&h,
00224                                 const CrystVector_double&k,
00225                                 const CrystVector_double&l,
00226                                 CrystVector_double& isf);
00227 
00229 void ImagGeomStructFactor_230  (const double x,
00230                                 const double y,
00231                                 const double z,
00232                                 const CrystVector_double&h,
00233                                 const CrystVector_double&k,
00234                                 const CrystVector_double&l,
00235                                 CrystVector_double& isf);
00236 
00237 }//namespace
00238 
00239 #endif

Generated on Wed Nov 14 19:48:35 2001 for ObjCryst++ by doxygen1.2.11.1 written by Dimitri van Heesch, © 1997-2001