src/lattice/CubicLattice.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */

#include <cstdlib> 
#include "lattice/CubicLattice.hpp"

namespace OpenMD {

  CubicLattice::CubicLattice(){
    latticeParam = 1.0;
  
    cellLen[0] = latticeParam;
    cellLen[1] = latticeParam;
    cellLen[2] = latticeParam;
  
  }

  std::vector<RealType> CubicLattice::getLatticeConstant(){
    std::vector<RealType> lc;
  
    lc.push_back(cellLen.x());
    return lc;
  }

  void CubicLattice::setLatticeConstant(const  std::vector<RealType>& lc){
  
    if(lc.size() < 1){
      std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector  is 0" << std::endl;
      exit(1);
    }
    else if (lc.size() > 1){
      std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector  is " << lc.size() << std::endl;
    }
  
    latticeParam = lc[0];
  
    cellLen[0] = latticeParam;
    cellLen[1] = latticeParam;
    cellLen[2] = latticeParam;
  
    update();
  }

}
Revision:	1465
Committed:	Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File size:	3051 byte(s)
Log Message:	Creating busticated version of OpenMD
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	* [4] Vardeman & Gezelter, in progress (2009).
40	*/
41
42	#include <cstdlib>
43	#include "lattice/CubicLattice.hpp"
44
45	namespace OpenMD {
46
47	CubicLattice::CubicLattice(){
48	latticeParam = 1.0;
49
50	cellLen[0] = latticeParam;
51	cellLen[1] = latticeParam;
52	cellLen[2] = latticeParam;
53
54	}
55
56	std::vector<RealType> CubicLattice::getLatticeConstant(){
57	std::vector<RealType> lc;
58
59	lc.push_back(cellLen.x());
60	return lc;
61	}
62
63	void CubicLattice::setLatticeConstant(const std::vector<RealType>& lc){
64
65	if(lc.size() < 1){
66	std::cerr << "CubicLattice::setLatticeConstant Error: the size of lattice constant vector is 0" << std::endl;
67	exit(1);
68	}
69	else if (lc.size() > 1){
70	std::cerr << "CubicLattice::setLatticeConstant Warning: the size of lattice constant vector is " << lc.size() << std::endl;
71	}
72
73	latticeParam = lc[0];
74
75	cellLen[0] = latticeParam;
76	cellLen[1] = latticeParam;
77	cellLen[2] = latticeParam;
78
79	update();
80	}
81
82	}