src/io/EAMAtomTypesSectionParser.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 "io/EAMAtomTypesSectionParser.hpp"
#include "types/AtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "utils/simError.h"
namespace oopse {

EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() {
    setSectionName("EAMAtomTypes");
}

void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){

    StringTokenizer tokenizer(line);

    if (tokenizer.countTokens() >= 2) {
        std::string atomTypeName = tokenizer.nextToken();
        std::string potentialParamFile = tokenizer.nextToken();

        AtomType* atomType = ff.getAtomType(atomTypeName);
        if (atomType != NULL) {
            atomType->setEAM();                            
            parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent());                                                    
        } else {

        }
        
    } else {
      
    }
            

}

void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType, 
    const std::string& potentialParamFile, int ident) {

    ifstrstream* ppfStream = ff.openForceFieldFile(potentialParamFile);
    const int bufferSize = 65535;
    char buffer[bufferSize];
    std::string line;

    //skip first line
    ppfStream->getline(buffer, bufferSize);


    //The Second line contains atomic number, atomic mass, a lattice constant and lattic type
    int junk;
    double mass;
    double latticeConstant; 
    std::string lattice;
    if (ppfStream->getline(buffer, bufferSize)) {       
        StringTokenizer tokenizer1(buffer);
        
        if (tokenizer1.countTokens() >= 4) {
            junk = tokenizer1.nextTokenAsInt();
            mass = tokenizer1.nextTokenAsDouble();
            latticeConstant = tokenizer1.nextTokenAsDouble();
            lattice = tokenizer1.nextToken();
        }else {
            std::cerr << "Not enought tokens" << std::endl;
        }
    } else {

    }
    
    // The third line is nrho, drho, nr, dr and rcut
    EAMParam eamParam;
    eamParam.latticeConstant = latticeConstant;
    
    if (ppfStream->getline(buffer, bufferSize)) {
        StringTokenizer tokenizer2(buffer);

        if (tokenizer2.countTokens() >= 5){
            eamParam.nrho = tokenizer2.nextTokenAsInt();
            eamParam.drho = tokenizer2.nextTokenAsDouble();
            eamParam.nr = tokenizer2.nextTokenAsInt();
            eamParam.dr = tokenizer2.nextTokenAsDouble();
            eamParam.rcut = tokenizer2.nextTokenAsDouble();
        }else {
            std::cerr << "Not enought tokens" << std::endl;
        }
    } else {

    }

    parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho);    
    parseEAMArray(*ppfStream, eamParam.rvals, eamParam.nr);
    parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr);
    
    atomType->addProperty(new EAMParamGenericData("EAM", eamParam));
}

void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input, 
    std::vector<double>& array, int num) {
    
    const int dataPerLine = 5;
    if (num % dataPerLine != 0) {

    }

    int nlinesToRead = num / dataPerLine;
    
    const int bufferSize = 65535;
    char buffer[bufferSize];
    std::string line;
    int readLines = num/dataPerLine;
    int lineCount = 0;

    while(lineCount < nlinesToRead && input.getline(buffer, bufferSize) ){

        StringTokenizer tokenizer(buffer);
        if (tokenizer.countTokens() >= dataPerLine) {
            for (int i = 0; i < dataPerLine; ++i) {
                array.push_back(tokenizer.nextTokenAsDouble());
            }
        } else {

        }
        ++lineCount;
    }

    if (lineCount < nlinesToRead) {
        
    }
    
}


} //end namespace oopse

Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	5780 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 "io/EAMAtomTypesSectionParser.hpp"
43	#include "types/AtomType.hpp"
44	#include "UseTheForce/ForceField.hpp"
45	#include "utils/simError.h"
46	namespace oopse {
47
48	EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() {
49	setSectionName("EAMAtomTypes");
50	}
51
52	void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
53
54	StringTokenizer tokenizer(line);
55
56	if (tokenizer.countTokens() >= 2) {
57	std::string atomTypeName = tokenizer.nextToken();
58	std::string potentialParamFile = tokenizer.nextToken();
59
60	AtomType* atomType = ff.getAtomType(atomTypeName);
61	if (atomType != NULL) {
62	atomType->setEAM();
63	parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent());
64	} else {
65
66	}
67
68	} else {
69
70	}
71
72
73	}
74
75	void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType,
76	const std::string& potentialParamFile, int ident) {
77
78	ifstrstream* ppfStream = ff.openForceFieldFile(potentialParamFile);
79	const int bufferSize = 65535;
80	char buffer[bufferSize];
81	std::string line;
82
83	//skip first line
84	ppfStream->getline(buffer, bufferSize);
85
86
87	//The Second line contains atomic number, atomic mass, a lattice constant and lattic type
88	int junk;
89	double mass;
90	double latticeConstant;
91	std::string lattice;
92	if (ppfStream->getline(buffer, bufferSize)) {
93	StringTokenizer tokenizer1(buffer);
94
95	if (tokenizer1.countTokens() >= 4) {
96	junk = tokenizer1.nextTokenAsInt();
97	mass = tokenizer1.nextTokenAsDouble();
98	latticeConstant = tokenizer1.nextTokenAsDouble();
99	lattice = tokenizer1.nextToken();
100	}else {
101	std::cerr << "Not enought tokens" << std::endl;
102	}
103	} else {
104
105	}
106
107	// The third line is nrho, drho, nr, dr and rcut
108	EAMParam eamParam;
109	eamParam.latticeConstant = latticeConstant;
110
111	if (ppfStream->getline(buffer, bufferSize)) {
112	StringTokenizer tokenizer2(buffer);
113
114	if (tokenizer2.countTokens() >= 5){
115	eamParam.nrho = tokenizer2.nextTokenAsInt();
116	eamParam.drho = tokenizer2.nextTokenAsDouble();
117	eamParam.nr = tokenizer2.nextTokenAsInt();
118	eamParam.dr = tokenizer2.nextTokenAsDouble();
119	eamParam.rcut = tokenizer2.nextTokenAsDouble();
120	}else {
121	std::cerr << "Not enought tokens" << std::endl;
122	}
123	} else {
124
125	}
126
127	parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho);
128	parseEAMArray(*ppfStream, eamParam.rvals, eamParam.nr);
129	parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr);
130
131	atomType->addProperty(new EAMParamGenericData("EAM", eamParam));
132	}
133
134	void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input,
135	std::vector<double>& array, int num) {
136
137	const int dataPerLine = 5;
138	if (num % dataPerLine != 0) {
139
140	}
141
142	int nlinesToRead = num / dataPerLine;
143
144	const int bufferSize = 65535;
145	char buffer[bufferSize];
146	std::string line;
147	int readLines = num/dataPerLine;
148	int lineCount = 0;
149
150	while(lineCount < nlinesToRead && input.getline(buffer, bufferSize) ){
151
152	StringTokenizer tokenizer(buffer);
153	if (tokenizer.countTokens() >= dataPerLine) {
154	for (int i = 0; i < dataPerLine; ++i) {
155	array.push_back(tokenizer.nextTokenAsDouble());
156	}
157	} else {
158
159	}
160	++lineCount;
161	}
162
163	if (lineCount < nlinesToRead) {
164
165	}
166
167	}
168
169
170	} //end namespace oopse
171