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, 7 months ago) by tim
File size:	4587 byte(s)
Log Message:	add BondTypesSectionParser, BendTypesSectionParser and TorsionTypeSectionParser
#	Content
1	/*
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