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
#	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	#include "types/ShapeAtomType.hpp"
43
44	using namespace oopse;
45
46	ShapeAtomType::~ShapeAtomType() {
47	std::vector<RealSphericalHarmonic*>::iterator iter;
48	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	std::vector<RealSphericalHarmonic*>::iterator contactIter;
62	double contactVal;
63
64	contactVal = 0.0;
65
66	for(contactIter = contactFuncs.begin(); contactIter != contactFuncs.end();
67	++contactIter)
68	contactVal += (*contactIter)->getValueAt(costheta, phi);
69
70	return contactVal;
71	}
72
73	double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
74
75	std::vector<RealSphericalHarmonic*>::iterator rangeIter;
76	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	std::vector<RealSphericalHarmonic*>::iterator strengthIter;
90	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	}