1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
|
/* ObjCryst++ Object-Oriented Crystallographic Library
(c) 2000-2002 Vincent Favre-Nicolin vincefn@users.sourceforge.net
2000-2001 University of Geneva (Switzerland)
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
*/
/*
* Minimal example on CaF2.
*
*/
#include <stdlib.h>
#include <fstream>
#include "Quirks/VFNStreamFormat.h"
#include "Quirks/Chronometer.h"
#include "Quirks/VFNDebug.h"
#include "RefinableObj/GlobalOptimObj.h"
#include "ObjCryst/General.h"
#include "ObjCryst/IO.h"
#include "ObjCryst/ScatteringPower.h"
#include "ObjCryst/Atom.h"
#include "ObjCryst/Crystal.h"
#include "ObjCryst/PowderPattern.h"
using namespace ObjCryst;
void fluorine()
{
//Create crystal structure
Crystal caf2(5.46,5.46,5.46,"Fm3m");
caf2.SetName("CaF2");
// Create atom types
ScatteringPowerAtom *ScattPowCa=new ScatteringPowerAtom("Ca","Pb",0.6);
ScatteringPowerAtom *ScattPowF =new ScatteringPowerAtom("F" ,"F" ,0.8);
//add atom types to the crystal
caf2.AddScatteringPower(ScattPowCa);
caf2.AddScatteringPower(ScattPowF);
//create the atoms
Atom *ca=new Atom(.0 ,.0 ,.0 ,"Ca",ScattPowCa ,1.);
Atom *f=new Atom( .25,.25,.25,"F" ,ScattPowF ,1.);
caf2.AddScatterer(ca);
caf2.AddScatterer(f);
//Create Diffraction data object, for Cu-Alpha1
PowderPattern data;
data.SetWavelength("CuA1");
//add CaF2 as a Crystalline phase
PowderPatternDiffraction * diffData=new PowderPatternDiffraction;
diffData->SetCrystal(caf2);
data.AddPowderPatternComponent(*diffData);
//we don't have data, so just simulate (0->Pi/2)..
//give a constant 'obs pattern of unit intensity
data.SetPowderPatternPar(0,M_PI/10000.,5000);
CrystVector_REAL obs(5000);
obs=1;
data.SetPowderPatternObs(obs);
data.Prepare();
// Save the powder pattern in text format
data.SavePowderPattern("caf2.dat");
// Save everything in xml so that we can reload it later
XMLCrystFileSaveGlobal("caf2.xml");
}
int main (int argc, char *argv[])
{
TAU_PROFILE_SET_NODE(0); // sequential code
TAU_PROFILE("main()","int()",TAU_DEFAULT);
cout << " Beginning CaF2 example...." << endl ;
int level =10;
if(argc==2)//debug level hase been supplied
{
level=atoi(argv[1]);
}
VFN_DEBUG_GLOBAL_LEVEL(level);
fluorine();
cout << " End of CaF2 example." << endl ;
TAU_REPORT_STATISTICS();
return 0;
}
|
