src/io/EAMAtomTypesSectionParser.cpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */
 
#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){
            AtomType* atomType;
            std::string atomTypeName;
            double mass;        
            StringTokenizer tokenizer(line);
            
            if (tokenizer.countTokens() >= 2) {
                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);
        ident = tokenizer1.nextTokenAsInt();
        
        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.rvals, eamParam.nr);
    parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr);
    parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho);
    
    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) {

    }
    
    const int bufferSize = 65535;
    char buffer[bufferSize];
    std::string line;
    int readLines = num/dataPerLine;
    int lineCount = 0;
    while(input.getline(buffer, bufferSize) && lineCount < num){

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

        }
        ++lineCount;
    }

    if (lineCount < num) {
        
    }
    
}


} //end namespace oopse

Revision:	1789
Committed:	Mon Nov 29 15:27:43 2004 UTC (19 years, 8 months ago) by tim
File size:	5047 byte(s)
Log Message:	part of io get built
#	User	Rev	Content
1	tim	1769	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25
26			#include "io/EAMAtomTypesSectionParser.hpp"
27	tim	1784	#include "types/AtomType.hpp"
28	tim	1789	#include "UseTheForce/ForceField.hpp"
29			#include "utils/simError.h"
30	tim	1769	namespace oopse {
31
32			EAMAtomTypesSectionParser::EAMAtomTypesSectionParser() {
33			setSectionName("EAMAtomTypes");
34			}
35
36			void EAMAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
37			AtomType* atomType;
38			std::string atomTypeName;
39			double mass;
40			StringTokenizer tokenizer(line);
41
42			if (tokenizer.countTokens() >= 2) {
43			atomTypeName = tokenizer.nextToken();
44			std::string potentialParamFile = tokenizer.nextToken();
45
46			AtomType* atomType = ff.getAtomType(atomTypeName);
47			if (atomType != NULL) {
48			atomType->setEAM();
49	tim	1789	parseEAMParamFile(ff, atomType, potentialParamFile, atomType->getIdent());
50	tim	1769	} else {
51
52			}
53
54			} else {
55	tim	1789
56	tim	1769	}
57
58
59			}
60
61	tim	1789	void EAMAtomTypesSectionParser::parseEAMParamFile(ForceField& ff, AtomType* atomType,
62	tim	1769	const std::string& potentialParamFile, int ident) {
63
64	tim	1789	ifstrstream* ppfStream = ff.openForceFieldFile(potentialParamFile);
65	tim	1769	const int bufferSize = 65535;
66			char buffer[bufferSize];
67			std::string line;
68
69			//skip first line
70			ppfStream->getline(buffer, bufferSize);
71
72
73			//The Second line contains atomic number, atomic mass, a lattice constant and lattic type
74			int junk;
75			double mass;
76			double latticeConstant;
77			std::string lattice;
78			if (ppfStream->getline(buffer, bufferSize)) {
79			StringTokenizer tokenizer1(buffer);
80			ident = tokenizer1.nextTokenAsInt();
81
82			if (tokenizer1.countTokens() >= 4) {
83			junk = tokenizer1.nextTokenAsInt();
84			mass = tokenizer1.nextTokenAsDouble();
85			latticeConstant = tokenizer1.nextTokenAsDouble();
86			lattice = tokenizer1.nextToken();
87			}else {
88			std::cerr << "Not enought tokens" << std::endl;
89			}
90			} else {
91
92			}
93
94			// The third line is nrho, drho, nr, dr and rcut
95			EAMParam eamParam;
96			eamParam.latticeConstant = latticeConstant;
97
98			if (ppfStream->getline(buffer, bufferSize)) {
99			StringTokenizer tokenizer2(buffer);
100
101			if (tokenizer2.countTokens() >= 5){
102			eamParam.nrho = tokenizer2.nextTokenAsInt();
103			eamParam.drho = tokenizer2.nextTokenAsDouble();
104			eamParam.nr = tokenizer2.nextTokenAsInt();
105			eamParam.dr = tokenizer2.nextTokenAsDouble();
106			eamParam.rcut = tokenizer2.nextTokenAsDouble();
107			}else {
108			std::cerr << "Not enought tokens" << std::endl;
109			}
110			} else {
111
112			}
113
114	tim	1789	parseEAMArray(*ppfStream, eamParam.rvals, eamParam.nr);
115			parseEAMArray(*ppfStream, eamParam.rhovals, eamParam.nr);
116			parseEAMArray(*ppfStream, eamParam.Frhovals, eamParam.nrho);
117	tim	1769
118	tim	1789	atomType->addProperty(new EAMParamGenericData("EAM", eamParam));
119	tim	1769	}
120
121	tim	1789	void EAMAtomTypesSectionParser::parseEAMArray(std::istream& input,
122	tim	1769	std::vector<double>& array, int num) {
123
124			const int dataPerLine = 5;
125			if (num % dataPerLine != 0) {
126
127			}
128
129			const int bufferSize = 65535;
130			char buffer[bufferSize];
131			std::string line;
132			int readLines = num/dataPerLine;
133			int lineCount = 0;
134	tim	1789	while(input.getline(buffer, bufferSize) && lineCount < num){
135	tim	1769
136			StringTokenizer tokenizer(buffer);
137			if (tokenizer.countTokens() >= dataPerLine) {
138	tim	1770	for (int i = 0; i < dataPerLine; ++i) {
139	tim	1789	array.push_back(tokenizer.nextTokenAsDouble());
140	tim	1769	}
141			} else {
142
143			}
144			++lineCount;
145			}
146
147			if (lineCount < num) {
148
149			}
150
151			}
152
153
154			} //end namespace oopse
155