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/**********************************************************************
* testcell -- test the cell computations *
* *
* Version 0.7.6 28 June 2006 *
* *
* Paul Ellis and *
* Herbert J. Bernstein (yaya@bernstein-plus-sons.com) *
* *
* (C) Copyright 2006 Herbert J. Bernstein *
* *
**********************************************************************/
/**********************************************************************
* *
* YOU MAY REDISTRIBUTE THE CBFLIB PACKAGE UNDER THE TERMS OF THE GPL *
* WHILE YOU MAY ALTERNATIVE DISTRIBUTE THE API UNDER THE LGPL *
* YOU MAY ***NOT*** DISTRBUTE THIS PROGRAM UNDER THE LGPL *
* * *
**********************************************************************/
/*************************** GPL NOTICES ******************************
* *
* 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 *
* *
**********************************************************************/
/**********************************************************************
* *
* Stanford University Notices *
* for the CBFlib software package that incorporates SLAC software *
* on which copyright is disclaimed *
* *
* This software *
* ------------- *
* The term 'this software', as used in these Notices, refers to *
* those portions of the software package CBFlib that were created by *
* employees of the Stanford Linear Accelerator Center, Stanford *
* University. *
* *
* Stanford disclaimer of copyright *
* -------------------------------- *
* Stanford University, owner of the copyright, hereby disclaims its *
* copyright and all other rights in this software. Hence, anyone *
* may freely use it for any purpose without restriction. *
* *
* Acknowledgement of sponsorship *
* ------------------------------ *
* This software was produced by the Stanford Linear Accelerator *
* Center, Stanford University, under Contract DE-AC03-76SFO0515 with *
* the Department of Energy. *
* *
* Government disclaimer of liability *
* ---------------------------------- *
* Neither the United States nor the United States Department of *
* Energy, nor any of their employees, makes any warranty, express or *
* implied, or assumes any legal liability or responsibility for the *
* accuracy, completeness, or usefulness of any data, apparatus, *
* product, or process disclosed, or represents that its use would *
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* *
* Stanford disclaimer of liability *
* -------------------------------- *
* Stanford University makes no representations or warranties, *
* express or implied, nor assumes any liability for the use of this *
* software. *
* *
* Maintenance of notices *
* ---------------------- *
* In the interest of clarity regarding the origin and status of this *
* software, this and all the preceding Stanford University notices *
* are to remain affixed to any copy or derivative of this software *
* made or distributed by the recipient and are to be affixed to any *
* copy of software made or distributed by the recipient that *
* contains a copy or derivative of this software. *
* *
* Based on SLAC Software Notices, Set 4 *
* OTT.002a, 2004 FEB 03 *
**********************************************************************/
/**********************************************************************
* *
* The IUCr Policy *
* for the Protection and the Promotion of the STAR File and *
* CIF Standards for Exchanging and Archiving Electronic Data *
* *
* Overview *
* *
* The Crystallographic Information File (CIF)[1] is a standard for *
* information interchange promulgated by the International Union of *
* Crystallography (IUCr). CIF (Hall, Allen & Brown, 1991) is the *
* recommended method for submitting publications to Acta *
* Crystallographica Section C and reports of crystal structure *
* determinations to other sections of Acta Crystallographica *
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* Statement of intent *
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* The IUCr, through its Committee on CIF Standards, will assist *
* any developer to verify that software meets these conformance *
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* *
* Glossary of terms *
* *
* [1] CIF: is a data file conformant to the file syntax defined *
* at http://www.iucr.org/iucr-top/cif/spec/index.html *
* *
* [2] STAR File: is a data file conformant to the file syntax *
* defined at http://www.iucr.org/iucr-top/cif/spec/star/index.html *
* *
* [3] DDL: is a language used in a data dictionary to define data *
* items in terms of "attributes". Dictionaries currently approved *
* by the IUCr, and the DDL versions used to construct these *
* dictionaries, are listed at *
* http://www.iucr.org/iucr-top/cif/spec/ddl/index.html *
* *
* Last modified: 30 September 2000 *
* *
* IUCr Policy Copyright (C) 2000 International Union of *
* Crystallography *
**********************************************************************/
using namespace std;
#include <iostream>
#include "cbf.h"
#include "cbf_simple.h"
int main (int argc, char ** argv) {
double cell[6], rcell[6], ncell[6], volume;
cout << "Type a,b,c,alpha,beta,gamma\n" << endl;
cin >> cell[0] >> cell[1] >> cell[2] >> cell[3] >> cell[4] >> cell[5];;
cout << " Cell: " << cell[0]<< ", "
<< cell[1]<< ", "
<< cell[2]<< ", "
<< cell[3]<< ", "
<< cell[4]<< ", "
<< cell[5] << endl;
cbf_failnez(cbf_compute_cell_volume(cell, &volume))
cbf_failnez(cbf_compute_reciprocal_cell(cell, rcell))
cbf_failnez(cbf_compute_reciprocal_cell(rcell, ncell))
cout << " Volume: " << volume;
cout << " Reciprocal Cell: " << rcell[0]<< ", "
<< rcell[1]<< ", "
<< rcell[2]<< ", "
<< rcell[3]<< ", "
<< rcell[4]<< ", "
<< rcell[5] << endl;
cout << " Recomputed Cell: " << ncell[0]<< ", "
<< ncell[1]<< ", "
<< ncell[2]<< ", "
<< ncell[3]<< ", "
<< ncell[4]<< ", "
<< ncell[5] << endl;
return 0;
}
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