src/utils/Utility.hpp

/*
 * 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. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 */
 
#ifndef UTILS_UTILITY_HPP
#define UTILS_UTILITY_HPP
#include <vector>
#include <math.h>
#include "config.h"
#include "utils/next_combination.hpp"

namespace oopse {
  inline RealType roundMe( RealType x ){
    return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
  }

  /**
   * @brief iteratively replace the sequence with wild cards
   * @return true if more combination sequence is avaliable, otherwise return true
   * @param cont iterator container, if expect the whole series of combinations,  pass an empty iterator 
   * container. The user should not modify this iterator container
   * @param sequence the whole sequence used to generate combination
   * @param result a possible combination sequence which is set on return
   * @param wildCard the wild card string. Its value is "X" by default
   * @note since next_combination never returns an empty sequence, replaceWildCard will not generate 
   * one special combination, which is n identical wild cards (n is equal to the size of the passing sequence)
   * 
   * @code
   * std::vector<std::string> sv;
   * std::vector<std::vector<std::string>::iterator> sic;
   * std::vector<std::string> resultString;
   * sv.push_back("H");
   * sv.push_back("C");
   * sv.push_back("N");

   * while (replaceWithWildCard(sic, sv, resultString)) {   
   *     for(std::vector<std::string>::iterator i = resultString.begin(); i != resultString.end(); ++i) {
   *         std::cout << *i << "\t";
   *     }
   *     std::cout << std::endl;
   * }
   * //output
   * //H X X
   * //X C X
   * //X X N
   * //H C X
   * //H X N
   * //X C N
   * //H C N
   * @endcode
   */
  bool replaceWithWildCard(std::vector<std::vector<std::string>::iterator>& cont,
                           std::vector<std::string>& sequence, std::vector<std::string>& result, const std::string& wildCard = "X");
}
#endif

Revision:	2759
Committed:	Wed May 17 21:51:42 2006 UTC (18 years, 1 month ago) by tim
File size:	3908 byte(s)
Log Message:	Adding single precision capabilities to c++ side
#	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. Acknowledgement of the program authors must be made in any
10	* publication of scientific results based in part on use of the
11	* program. An acceptable form of acknowledgement is citation of
12	* the article in which the program was described (Matthew
13	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	* Parallel Simulation Engine for Molecular Dynamics,"
16	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	*
18	* 2. Redistributions of source code must retain the above copyright
19	* notice, this list of conditions and the following disclaimer.
20	*
21	* 3. Redistributions in binary form must reproduce the above copyright
22	* notice, this list of conditions and the following disclaimer in the
23	* documentation and/or other materials provided with the
24	* distribution.
25	*
26	* This software is provided "AS IS," without a warranty of any
27	* kind. All express or implied conditions, representations and
28	* warranties, including any implied warranty of merchantability,
29	* fitness for a particular purpose or non-infringement, are hereby
30	* excluded. The University of Notre Dame and its licensors shall not
31	* be liable for any damages suffered by licensee as a result of
32	* using, modifying or distributing the software or its
33	* derivatives. In no event will the University of Notre Dame or its
34	* licensors be liable for any lost revenue, profit or data, or for
35	* direct, indirect, special, consequential, incidental or punitive
36	* damages, however caused and regardless of the theory of liability,
37	* arising out of the use of or inability to use software, even if the
38	* University of Notre Dame has been advised of the possibility of
39	* such damages.
40	*/
41
42	#ifndef UTILS_UTILITY_HPP
43	#define UTILS_UTILITY_HPP
44	#include <vector>
45	#include <math.h>
46	#include "config.h"
47	#include "utils/next_combination.hpp"
48
49	namespace oopse {
50	inline RealType roundMe( RealType x ){
51	return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
52	}
53
54	/**
55	* @brief iteratively replace the sequence with wild cards
56	* @return true if more combination sequence is avaliable, otherwise return true
57	* @param cont iterator container, if expect the whole series of combinations, pass an empty iterator
58	* container. The user should not modify this iterator container
59	* @param sequence the whole sequence used to generate combination
60	* @param result a possible combination sequence which is set on return
61	* @param wildCard the wild card string. Its value is "X" by default
62	* @note since next_combination never returns an empty sequence, replaceWildCard will not generate
63	* one special combination, which is n identical wild cards (n is equal to the size of the passing sequence)
64	*
65	* @code
66	* std::vector<std::string> sv;
67	* std::vector<std::vector<std::string>::iterator> sic;
68	* std::vector<std::string> resultString;
69	* sv.push_back("H");
70	* sv.push_back("C");
71	* sv.push_back("N");
72
73	* while (replaceWithWildCard(sic, sv, resultString)) {
74	* for(std::vector<std::string>::iterator i = resultString.begin(); i != resultString.end(); ++i) {
75	* std::cout << *i << "\t";
76	* }
77	* std::cout << std::endl;
78	* }
79	* //output
80	* //H X X
81	* //X C X
82	* //X X N
83	* //H C X
84	* //H X N
85	* //X C N
86	* //H C N
87	* @endcode
88	*/
89	bool replaceWithWildCard(std::vector<std::vector<std::string>::iterator>& cont,
90	std::vector<std::string>& sequence, std::vector<std::string>& result, const std::string& wildCard = "X");
91	}
92	#endif
93