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"
#include "UseTheForce/DarkSide/shapes_interface.h"

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;
  }
  
  void ShapeAtomType::complete() {
    
    // first complete all the non-shape atomTypes
    DirectionalAtomType::complete();
    
    int isError = 0;
    
    //setup dipole atom  type in fortran side
    if (isShape()) {
       // vectors for shape transfer to fortran
      std::vector<RealSphericalHarmonic*> tempSHVector;
      std::vector<int> contactL;
      std::vector<int> contactM;
      std::vector<int> contactFunc;
      std::vector<double> contactCoeff;
      std::vector<int> rangeL;
      std::vector<int> rangeM;
      std::vector<int> rangeFunc;
      std::vector<double> rangeCoeff;
      std::vector<int> strengthL;
      std::vector<int> strengthM;
      std::vector<int> strengthFunc;
      std::vector<double> strengthCoeff;
      
      tempSHVector.clear();
      contactL.clear();
      contactM.clear();
      contactFunc.clear();
      contactCoeff.clear();
      
      tempSHVector = getContactFuncs();
      
      int nContact = tempSHVector.size();
      for (int i=0; i<nContact; i++){
        contactL.push_back(tempSHVector[i]->getL());
        contactM.push_back(tempSHVector[i]->getM());
        contactFunc.push_back(tempSHVector[i]->getFunctionType());
        contactCoeff.push_back(tempSHVector[i]->getCoefficient());
      }
      
      tempSHVector.clear();
      rangeL.clear();
      rangeM.clear();
      rangeFunc.clear();
      rangeCoeff.clear();
      
      tempSHVector = getRangeFuncs();
      
      int nRange = tempSHVector.size();
      for (int i=0; i<nRange; i++){
        rangeL.push_back(tempSHVector[i]->getL());
        rangeM.push_back(tempSHVector[i]->getM());
        rangeFunc.push_back(tempSHVector[i]->getFunctionType());
        rangeCoeff.push_back(tempSHVector[i]->getCoefficient());
      }
      
      tempSHVector.clear();
      strengthL.clear();
      strengthM.clear();
      strengthFunc.clear();
      strengthCoeff.clear();
      
      tempSHVector = getStrengthFuncs();
      
      int nStrength = tempSHVector.size();
      for (int i=0; i<nStrength; i++){
        strengthL.push_back(tempSHVector[i]->getL());
        strengthM.push_back(tempSHVector[i]->getM());
        strengthFunc.push_back(tempSHVector[i]->getFunctionType());
        strengthCoeff.push_back(tempSHVector[i]->getCoefficient());
      }
      
      int myATID = getIdent();
      
      makeShape( &nContact, &contactL[0], &contactM[0], &contactFunc[0], 
                 &contactCoeff[0],
                 &nRange, &rangeL[0], &rangeM[0], &rangeFunc[0], 
                 &rangeCoeff[0],
                 &nStrength, &strengthL[0], &strengthM[0], &strengthFunc[0], 
                 &strengthCoeff[0],
                 &myATID, 
                 &isError);
      
      if( isError ){
        sprintf( painCave.errMsg,
                 "Error initializing the \"%s\" shape in fortran\n",
                 (getName()).c_str() );
        painCave.severity = OOPSE_ERROR;
        painCave.isFatal = 1;
        simError();
      }
    }
  }  
}
Revision:	2214
Committed:	Wed Apr 27 20:14:03 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	7001 byte(s)
Log Message:	Got rid of write statements and am closer to a working shapes
#	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	chrisfen	2211	* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	gezelter	1930	* Parallel Simulation Engine for Molecular Dynamics,"
16	chrisfen	2211	* J. Comput. Chem. 26, pp. 252-271 (2005))
17	gezelter	1930	*
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	chrisfen	2211
42	gezelter	1652	#include "types/ShapeAtomType.hpp"
43	chrisfen	2211	#include "UseTheForce/DarkSide/shapes_interface.h"
44	gezelter	1652
45	chrisfen	2211	namespace oopse {
46	gezelter	1652
47	chrisfen	2211	ShapeAtomType::~ShapeAtomType() {
48			std::vector<RealSphericalHarmonic*>::iterator iter;
49			for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter)
50			delete (*iter);
51			for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter)
52			delete (*iter);
53			for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter)
54			delete (*iter);
55			contactFuncs.clear();
56			rangeFuncs.clear();
57			strengthFuncs.clear();
58			}
59	gezelter	1652
60	chrisfen	2211	double ShapeAtomType::getContactValueAt(double costheta, double phi) {
61
62			std::vector<RealSphericalHarmonic*>::iterator contactIter;
63			double contactVal;
64
65			contactVal = 0.0;
66
67			for(contactIter = contactFuncs.begin(); contactIter != contactFuncs.end();
68			++contactIter)
69			contactVal += (*contactIter)->getValueAt(costheta, phi);
70
71			return contactVal;
72			}
73	gezelter	1652
74	chrisfen	2211	double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
75
76			std::vector<RealSphericalHarmonic*>::iterator rangeIter;
77			double rangeVal;
78
79			rangeVal = 0.0;
80
81			for(rangeIter = rangeFuncs.begin(); rangeIter != rangeFuncs.end();
82			++rangeIter)
83			rangeVal += (*rangeIter)->getValueAt(costheta, phi);
84
85			return rangeVal;
86			}
87	gezelter	1652
88	chrisfen	2211	double ShapeAtomType::getStrengthValueAt(double costheta, double phi) {
89
90			std::vector<RealSphericalHarmonic*>::iterator strengthIter;
91			double strengthVal;
92
93			strengthVal = 0.0;
94
95			for(strengthIter = strengthFuncs.begin();
96			strengthIter != strengthFuncs.end();
97			++strengthIter)
98			strengthVal += (*strengthIter)->getValueAt(costheta, phi);
99
100			return strengthVal;
101			}
102	gezelter	1652
103	chrisfen	2211	void ShapeAtomType::complete() {
104
105			// first complete all the non-shape atomTypes
106			DirectionalAtomType::complete();
107
108			int isError = 0;
109
110			//setup dipole atom type in fortran side
111			if (isShape()) {
112			// vectors for shape transfer to fortran
113			std::vector<RealSphericalHarmonic*> tempSHVector;
114			std::vector<int> contactL;
115			std::vector<int> contactM;
116			std::vector<int> contactFunc;
117			std::vector<double> contactCoeff;
118			std::vector<int> rangeL;
119			std::vector<int> rangeM;
120			std::vector<int> rangeFunc;
121			std::vector<double> rangeCoeff;
122			std::vector<int> strengthL;
123			std::vector<int> strengthM;
124			std::vector<int> strengthFunc;
125			std::vector<double> strengthCoeff;
126
127			tempSHVector.clear();
128			contactL.clear();
129			contactM.clear();
130			contactFunc.clear();
131			contactCoeff.clear();
132
133			tempSHVector = getContactFuncs();
134
135			int nContact = tempSHVector.size();
136			for (int i=0; i<nContact; i++){
137			contactL.push_back(tempSHVector[i]->getL());
138			contactM.push_back(tempSHVector[i]->getM());
139			contactFunc.push_back(tempSHVector[i]->getFunctionType());
140			contactCoeff.push_back(tempSHVector[i]->getCoefficient());
141			}
142
143			tempSHVector.clear();
144			rangeL.clear();
145			rangeM.clear();
146			rangeFunc.clear();
147			rangeCoeff.clear();
148
149			tempSHVector = getRangeFuncs();
150
151			int nRange = tempSHVector.size();
152			for (int i=0; i<nRange; i++){
153			rangeL.push_back(tempSHVector[i]->getL());
154			rangeM.push_back(tempSHVector[i]->getM());
155			rangeFunc.push_back(tempSHVector[i]->getFunctionType());
156			rangeCoeff.push_back(tempSHVector[i]->getCoefficient());
157			}
158
159			tempSHVector.clear();
160			strengthL.clear();
161			strengthM.clear();
162			strengthFunc.clear();
163			strengthCoeff.clear();
164
165			tempSHVector = getStrengthFuncs();
166
167			int nStrength = tempSHVector.size();
168			for (int i=0; i<nStrength; i++){
169			strengthL.push_back(tempSHVector[i]->getL());
170			strengthM.push_back(tempSHVector[i]->getM());
171			strengthFunc.push_back(tempSHVector[i]->getFunctionType());
172			strengthCoeff.push_back(tempSHVector[i]->getCoefficient());
173			}
174
175			int myATID = getIdent();
176
177			makeShape( &nContact, &contactL[0], &contactM[0], &contactFunc[0],
178			&contactCoeff[0],
179	chrisfen	2214	&nRange, &rangeL[0], &rangeM[0], &rangeFunc[0],
180			&rangeCoeff[0],
181	chrisfen	2211	&nStrength, &strengthL[0], &strengthM[0], &strengthFunc[0],
182			&strengthCoeff[0],
183			&myATID,
184			&isError);
185
186			if( isError ){
187			sprintf( painCave.errMsg,
188			"Error initializing the \"%s\" shape in fortran\n",
189			(getName()).c_str() );
190			painCave.severity = OOPSE_ERROR;
191			painCave.isFatal = 1;
192			simError();
193			}
194			}
195			}
196	gezelter	1652	}