src/types/ShapeAtomType.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 "types/ShapeAtomType.hpp"

using namespace oopse;

ShapeAtomType::~ShapeAtomType() {
   std::vector<RealSphericalHarmonic*>::iterator iter;
  for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter) 
    delete (*iter);
  for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter) 
    delete (*iter);
  for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter) 
    delete (*iter);
  contactFuncs.clear();
  rangeFuncs.clear();
  strengthFuncs.clear();
}

double ShapeAtomType::getContactValueAt(double costheta, double phi) {
  
   std::vector<RealSphericalHarmonic*>::iterator contactIter;
  double contactVal;
  
  contactVal = 0.0;
  
  for(contactIter = contactFuncs.begin();  contactIter != contactFuncs.end(); 
      ++contactIter) 
    contactVal += (*contactIter)->getValueAt(costheta, phi);

  return contactVal;
}

double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
  
   std::vector<RealSphericalHarmonic*>::iterator rangeIter;
  double rangeVal;
  
  rangeVal = 0.0;
  
  for(rangeIter = rangeFuncs.begin();  rangeIter != rangeFuncs.end(); 
      ++rangeIter)     
    rangeVal += (*rangeIter)->getValueAt(costheta, phi);
  
  return rangeVal;
}

double ShapeAtomType::getStrengthValueAt(double costheta, double phi) {
  
   std::vector<RealSphericalHarmonic*>::iterator strengthIter;
  double strengthVal;
  
  strengthVal = 0.0;
  
  for(strengthIter = strengthFuncs.begin();  
      strengthIter != strengthFuncs.end(); 
      ++strengthIter)     
    strengthVal += (*strengthIter)->getValueAt(costheta, phi);
  
  return strengthVal;
}
Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	3693 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
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	gezelter	1652	#include "types/ShapeAtomType.hpp"
43
44			using namespace oopse;
45
46			ShapeAtomType::~ShapeAtomType() {
47	gezelter	1930	std::vector<RealSphericalHarmonic*>::iterator iter;
48	gezelter	1652	for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter)
49			delete (*iter);
50			for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter)
51			delete (*iter);
52			for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter)
53			delete (*iter);
54			contactFuncs.clear();
55			rangeFuncs.clear();
56			strengthFuncs.clear();
57			}
58
59			double ShapeAtomType::getContactValueAt(double costheta, double phi) {
60
61	gezelter	1930	std::vector<RealSphericalHarmonic*>::iterator contactIter;
62	gezelter	1652	double contactVal;
63
64			contactVal = 0.0;
65
66			for(contactIter = contactFuncs.begin(); contactIter != contactFuncs.end();
67	chrisfen	1689	++contactIter)
68	gezelter	1652	contactVal += (*contactIter)->getValueAt(costheta, phi);
69	chrisfen	1689
70	gezelter	1652	return contactVal;
71			}
72
73			double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
74
75	gezelter	1930	std::vector<RealSphericalHarmonic*>::iterator rangeIter;
76	gezelter	1652	double rangeVal;
77
78			rangeVal = 0.0;
79
80			for(rangeIter = rangeFuncs.begin(); rangeIter != rangeFuncs.end();
81			++rangeIter)
82			rangeVal += (*rangeIter)->getValueAt(costheta, phi);
83
84			return rangeVal;
85			}
86
87			double ShapeAtomType::getStrengthValueAt(double costheta, double phi) {
88
89	gezelter	1930	std::vector<RealSphericalHarmonic*>::iterator strengthIter;
90	gezelter	1652	double strengthVal;
91
92			strengthVal = 0.0;
93
94			for(strengthIter = strengthFuncs.begin();
95			strengthIter != strengthFuncs.end();
96			++strengthIter)
97			strengthVal += (*strengthIter)->getValueAt(costheta, phi);
98
99			return strengthVal;
100			}