src/io/BendTypesSectionParser.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/BendTypesSectionParser.hpp"

namespace oopse {

BendTypesSectionParser::BendTypesSectionParser() {
    setSectionName("BendTypes");
}

void BendTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    std::string at1;
    std::string at2;
    std::string at3;
    std::string bt;
    double theta0;
    BendType* bendType = NULL;

    int nTokens = tokenizer.countTokens();

    if (nTokens < 5) {

        return;
    }
    
    at1 = tokenizer.nextToken();
    at2 = tokenizer.nextToken();
    at3 = tokenizer.nextToken();
    bt = tokenizer.nextToken();
    theta0 = tokenizer.nextTokenAsDouble();
    nTokens -= 5;

    //switch is a maintain nightmare
    switch(bt) {
            
        case "Harmonic" :
            
            if (nTokens < 1) {

            } else {

                double ktheta = tokenizer.nextTokenAsDouble();
                bendType = new HarmonicBendType(theta0, ktheta);
            }
            break;
        case "GhostBend" :
            if (nTokens < 1) {

            } else {
                double ktheta = tokenizer.nextTokenAsDouble();
                bendType = new HarmonicBendType(theta0, ktheta);                
            }
            break;            

        case "UreyBradley" :
            if (nTokens < 3) {

            } else {
                double ktheta = tokenizer.nextTokenAsDouble();
                double s0 =  tokenizer.nextTokenAsDouble();
                double kub = tokenizer.nextTokenAsDouble();
                bendType = new UreyBradleyBendType(theta0, ktheta, s0, kub);                
            }
            break; 
            
        case "Cubic" :
            if (nTokens < 4) {

            } else {

                double k3 = tokenizer.nextTokenAsDouble();
                double k2 = tokenizer.nextTokenAsDouble();
                double k1 = tokenizer.nextTokenAsDouble();
                double k0 = tokenizer.nextTokenAsDouble();
                
                bendType = new CubicBendType(theta0, k3, k2, k1, k0);
            }
            break;
            
        case "Quartic" :
            if (nTokens < 5) {

            } else {

                theta0 = tokenizer.nextTokenAsDouble();
                double k4 = tokenizer.nextTokenAsDouble();
                double k3 = tokenizer.nextTokenAsDouble();
                double k2 = tokenizer.nextTokenAsDouble();
                double k1 = tokenizer.nextTokenAsDouble();
                double k0 = tokenizer.nextTokenAsDouble();
                
                bendType = new QuadraticBendType(theta0, k4, k3, k2, k1, k0);
            }
            break;

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

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

        default:
            
    }

    if (bendType != NULL) {
        ff.addBendType(at1, at2, at3, bendType);
    }
}

} //end namespace oopse


Revision:	1768
Committed:	Tue Nov 23 04:35:55 2004 UTC (19 years, 9 months ago) by tim
File size:	4587 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/BendTypesSectionParser.hpp"
27
28			namespace oopse {
29
30			BendTypesSectionParser::BendTypesSectionParser() {
31			setSectionName("BendTypes");
32			}
33
34			void BendTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
35			StringTokenizer tokenizer(line);
36			std::string at1;
37			std::string at2;
38			std::string at3;
39			std::string bt;
40			double theta0;
41			BendType* bendType = NULL;
42
43			int nTokens = tokenizer.countTokens();
44
45			if (nTokens < 5) {
46
47			return;
48			}
49
50			at1 = tokenizer.nextToken();
51			at2 = tokenizer.nextToken();
52			at3 = tokenizer.nextToken();
53			bt = tokenizer.nextToken();
54			theta0 = tokenizer.nextTokenAsDouble();
55			nTokens -= 5;
56
57			//switch is a maintain nightmare
58			switch(bt) {
59
60			case "Harmonic" :
61
62			if (nTokens < 1) {
63
64			} else {
65
66			double ktheta = tokenizer.nextTokenAsDouble();
67			bendType = new HarmonicBendType(theta0, ktheta);
68			}
69			break;
70			case "GhostBend" :
71			if (nTokens < 1) {
72
73			} else {
74			double ktheta = tokenizer.nextTokenAsDouble();
75			bendType = new HarmonicBendType(theta0, ktheta);
76			}
77			break;
78
79			case "UreyBradley" :
80			if (nTokens < 3) {
81
82			} else {
83			double ktheta = tokenizer.nextTokenAsDouble();
84			double s0 = tokenizer.nextTokenAsDouble();
85			double kub = tokenizer.nextTokenAsDouble();
86			bendType = new UreyBradleyBendType(theta0, ktheta, s0, kub);
87			}
88			break;
89
90			case "Cubic" :
91			if (nTokens < 4) {
92
93			} else {
94
95			double k3 = tokenizer.nextTokenAsDouble();
96			double k2 = tokenizer.nextTokenAsDouble();
97			double k1 = tokenizer.nextTokenAsDouble();
98			double k0 = tokenizer.nextTokenAsDouble();
99
100			bendType = new CubicBendType(theta0, k3, k2, k1, k0);
101			}
102			break;
103
104			case "Quartic" :
105			if (nTokens < 5) {
106
107			} else {
108
109			theta0 = tokenizer.nextTokenAsDouble();
110			double k4 = tokenizer.nextTokenAsDouble();
111			double k3 = tokenizer.nextTokenAsDouble();
112			double k2 = tokenizer.nextTokenAsDouble();
113			double k1 = tokenizer.nextTokenAsDouble();
114			double k0 = tokenizer.nextTokenAsDouble();
115
116			bendType = new QuadraticBendType(theta0, k4, k3, k2, k1, k0);
117			}
118			break;
119
120			case "Polynomial" :
121			if (nTokens < 2 \|\| nTokens % 2 != 0) {
122
123			} else {
124			int nPairs = nTokens / 2;
125			int power;
126			double coefficient;
127			PolynomialBendType* pbt = new PolynomialBendType();
128
129			for (int i = 0; i < nPairs; ++i) {
130			power = tokenizer.nextTokenAsInt();
131			coefficient = tokenizer.nextTokenAsDouble();
132			pbt->setCoefficient(power, coefficient);
133			}
134			}
135
136			break;
137
138			default:
139
140			}
141
142			if (bendType != NULL) {
143			ff.addBendType(at1, at2, at3, bendType);
144			}
145			}
146
147			} //end namespace oopse
148
149