src/io/BondTypesSectionParser.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/BondTypesSectionParser.hpp"

namespace oopse {

BondTypesSectionParser::BondTypesSectionParser() {
    setSectionName("BondTypes");
}

void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    std::string at1;
    std::string at2;
    std::string bt;
    BondType* bondType = NULL;
    double b0;
    
    int nTokens = tokenizer.countTokens();

    if (nTokens < 4) {

        return;
    }
    
    at1 = tokenizer.nextToken();
    at2 = tokenizer.nextToken();
    bt = tokenizer.nextToken();
    b0 = tokenizer.nextTokenAsDouble();
    nTokens -= 4;

    //switch is a maintain nightmare
    switch(bt) {
        case "Fixed" :
            bondType = new FixedBondType();
            break;
            
        case "Harmonic" :
            if (nTokens < 1) {

            } else {

                double kb = tokenizer.nextTokenAsDouble();
                bondType = new HarmonicBondType(b0, kb);
            }

            break;

        case "Cubic" :
            if (nTokens < 4) {

            } else {

                double k3 = tokenizer.nextTokenAsDouble();
                double k2 = tokenizer.nextTokenAsDouble();
                double k1 = tokenizer.nextTokenAsDouble();
                double k0 = tokenizer.nextTokenAsDouble();
                
                bondType = new CubicBondType(b0, k3, k2, k1, k0);
            }
            break;
            
        case "Quartic" :
            if (nTokens < 5) {

            } else {

                b0 = tokenizer.nextTokenAsDouble();
                double k4 = tokenizer.nextTokenAsDouble();
                double k3 = tokenizer.nextTokenAsDouble();
                double k2 = tokenizer.nextTokenAsDouble();
                double k1 = tokenizer.nextTokenAsDouble();
                double k0 = tokenizer.nextTokenAsDouble();
                
                bondType = new QuadraticBondType(b0, k4, k3, k2, k1, k0);
            }
            break;

        case "Polynomial" :
            if (nTokens < 2 || nTokens % 2 != 0) {

            } else {
                int nPairs = nTokens / 2;
                int power;
                double coefficient;
                PolynomialBondType pbt = new PolynomialBondType();
                
                for (int i = 0; i < nPairs; ++i) {
                    power = tokenizer.nextTokenAsInt();
                    coefficient = tokenizer.nextTokenAsDouble();
                    pbt->setCoefficient(power, coefficient);
                }
            }
            
            break;

        default:
            
    }

    if (bondType != NULL) {
        ff.addBondType(at1, at2, bondType);
    }

}

} //end namespace oopse

Revision:	1768
Committed:	Tue Nov 23 04:35:55 2004 UTC (19 years, 9 months ago) by tim
File size:	3899 byte(s)
Log Message:	add BondTypesSectionParser, BendTypesSectionParser and TorsionTypeSectionParser
#	User	Rev	Content
1	tim	1768	/*
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/BondTypesSectionParser.hpp"
27
28			namespace oopse {
29
30			BondTypesSectionParser::BondTypesSectionParser() {
31			setSectionName("BondTypes");
32			}
33
34			void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
35			StringTokenizer tokenizer(line);
36			std::string at1;
37			std::string at2;
38			std::string bt;
39			BondType* bondType = NULL;
40			double b0;
41
42			int nTokens = tokenizer.countTokens();
43
44			if (nTokens < 4) {
45
46			return;
47			}
48
49			at1 = tokenizer.nextToken();
50			at2 = tokenizer.nextToken();
51			bt = tokenizer.nextToken();
52			b0 = tokenizer.nextTokenAsDouble();
53			nTokens -= 4;
54
55			//switch is a maintain nightmare
56			switch(bt) {
57			case "Fixed" :
58			bondType = new FixedBondType();
59			break;
60
61			case "Harmonic" :
62			if (nTokens < 1) {
63
64			} else {
65
66			double kb = tokenizer.nextTokenAsDouble();
67			bondType = new HarmonicBondType(b0, kb);
68			}
69
70			break;
71
72			case "Cubic" :
73			if (nTokens < 4) {
74
75			} else {
76
77			double k3 = tokenizer.nextTokenAsDouble();
78			double k2 = tokenizer.nextTokenAsDouble();
79			double k1 = tokenizer.nextTokenAsDouble();
80			double k0 = tokenizer.nextTokenAsDouble();
81
82			bondType = new CubicBondType(b0, k3, k2, k1, k0);
83			}
84			break;
85
86			case "Quartic" :
87			if (nTokens < 5) {
88
89			} else {
90
91			b0 = tokenizer.nextTokenAsDouble();
92			double k4 = tokenizer.nextTokenAsDouble();
93			double k3 = tokenizer.nextTokenAsDouble();
94			double k2 = tokenizer.nextTokenAsDouble();
95			double k1 = tokenizer.nextTokenAsDouble();
96			double k0 = tokenizer.nextTokenAsDouble();
97
98			bondType = new QuadraticBondType(b0, k4, k3, k2, k1, k0);
99			}
100			break;
101
102			case "Polynomial" :
103			if (nTokens < 2 \|\| nTokens % 2 != 0) {
104
105			} else {
106			int nPairs = nTokens / 2;
107			int power;
108			double coefficient;
109			PolynomialBondType pbt = new PolynomialBondType();
110
111			for (int i = 0; i < nPairs; ++i) {
112			power = tokenizer.nextTokenAsInt();
113			coefficient = tokenizer.nextTokenAsDouble();
114			pbt->setCoefficient(power, coefficient);
115			}
116			}
117
118			break;
119
120			default:
121
122			}
123
124			if (bondType != NULL) {
125			ff.addBondType(at1, at2, bondType);
126			}
127
128			}
129
130			} //end namespace oopse
131