src/types/AtomStamp.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. 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.
 */
 
#include <stdlib.h>
#include <stdio.h>
#include <string.h>
#include <iostream>

#include "types/AtomStamp.hpp"

namespace oopse {
AtomStamp::AtomStamp(int index) : havePos_(false), haveOrt_(false),  index_(index) {
    DefineParameter(Type, "type");
}

bool AtomStamp::setPosition(const std::vector<double>& pos) {
    bool ret = false;
    if (pos.size() == 3) {
        position_[0] = pos[0];
        position_[1] = pos[1];
        position_[2] = pos[2];
        havePos_ = true;
    }else {
        std::ostringstream oss;
        oss << "position" << containerToString(pos) << " is invalid" << std::endl;
        throw OOPSEException(oss.str());    
    }
    return ret;
}

bool AtomStamp::setOrientation(const std::vector<double>& ort) {
    bool ret = false;
    if (ort.size() == 3) {
        orientation_[0] = ort[0];
        orientation_[1] = ort[1];
        orientation_[2] = ort[2];
        haveOrt_ = true;
    }else {
        std::ostringstream oss;
        oss << "orientation" << containerToString(ort) << " is invalid" << std::endl;
        throw OOPSEException(oss.str());    
    }
    
    return ret;
}

void AtomStamp::validate() {
    DataHolder::validate();
    CheckParameter(Type, isNotEmpty());
}

}
Revision:	2583
Committed:	Thu Feb 2 17:14:15 2006 UTC (18 years, 5 months ago) by tim
File size:	3302 byte(s)
Log Message:	adding transpose into SquareMatrix3; fix a bug in AtomStamp where orientation is not set correctly.
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* 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	gezelter	1490	#include <stdlib.h>
43			#include <stdio.h>
44			#include <string.h>
45			#include <iostream>
46
47	tim	1492	#include "types/AtomStamp.hpp"
48	gezelter	1490
49	tim	2469	namespace oopse {
50			AtomStamp::AtomStamp(int index) : havePos_(false), haveOrt_(false), index_(index) {
51			DefineParameter(Type, "type");
52	gezelter	1490	}
53
54	tim	2469	bool AtomStamp::setPosition(const std::vector<double>& pos) {
55			bool ret = false;
56			if (pos.size() == 3) {
57			position_[0] = pos[0];
58			position_[1] = pos[1];
59			position_[2] = pos[2];
60			havePos_ = true;
61			}else {
62	tim	2544	std::ostringstream oss;
63			oss << "position" << containerToString(pos) << " is invalid" << std::endl;
64			throw OOPSEException(oss.str());
65	tim	2469	}
66			return ret;
67	gezelter	1490	}
68
69	tim	2469	bool AtomStamp::setOrientation(const std::vector<double>& ort) {
70			bool ret = false;
71			if (ort.size() == 3) {
72	tim	2583	orientation_[0] = ort[0];
73			orientation_[1] = ort[1];
74			orientation_[2] = ort[2];
75	tim	2469	haveOrt_ = true;
76			}else {
77	tim	2544	std::ostringstream oss;
78			oss << "orientation" << containerToString(ort) << " is invalid" << std::endl;
79			throw OOPSEException(oss.str());
80	tim	2469	}
81
82			return ret;
83	gezelter	1490	}
84
85	tim	2469	void AtomStamp::validate() {
86			DataHolder::validate();
87			CheckParameter(Type, isNotEmpty());
88	gezelter	1490	}
89
90	tim	2469	}