src/io/TorsionTypesSectionParser.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/TorsionTypesSectionParser.hpp"

namespace oopse {

TorsionTypesSectionParser::TorsionTypesSectionParser() {
    setSectionName("TorsionTypes");
}

void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    std::string at1;
    std::string at2;
    std::string at3;
    std::string at4;
    std::string tt;
    TorsionType* torsionType = NULL;

    int nTokens = tokenizer.countTokens();

    if (nTokens < 5) {

        return;
    }
    
    at1 = tokenizer.nextToken();
    at2 = tokenizer.nextToken();
    at3 = tokenizer.nextToken();
    at4 = tokenizer.nextToken();
    tt = tokenizer.nextToken();

    nTokens -= 5;

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

            } else {

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

            } else {

                double k4 = tokenizer.nextTokenAsDouble();
                double k3 = tokenizer.nextTokenAsDouble();
                double k2 = tokenizer.nextTokenAsDouble();
                double k1 = tokenizer.nextTokenAsDouble();
                double k0 = tokenizer.nextTokenAsDouble();
                
                torsionType = new QuadraticTorsionType( k4, k3, k2, k1, k0);
            }
            break;

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

            } else {
                int nPairs = nTokens / 2;
                int power;
                double coefficient;
                PolynomialTorsionType* ptt = new PolynomialTorsionType();
                
                for (int i = 0; i < nPairs; ++i) {
                    power = tokenizer.nextTokenAsInt();
                    coefficient = tokenizer.nextTokenAsDouble();
                    ptt->setCoefficient(power, coefficient);
                }
            }
            
            break;
        case "Charmm" :
            
            if (nTokens < 3 || nTokens % 3 != 0) {

            } else {
                int nSets = nTokens / 3;
  
                CharmmTorsionType* ctt = new CharmmTorsionType();
                
                for (int i = 0; i < nSets; ++i) {
                    double kchi = tokenizer.nextTokenAsDouble();
                    int n = tokenizer.nextTokenAsInt();
                    double delta = tokenizer.nextTokenAsDouble();
    
                    ctt->setCharmmTorsionParameter(kchi, n, delta);
                }
            }
        default:
            
    }

    if (torsionType != NULL) {
        ff.addTorsionType(at1, at2, at3, at4, torsionType);
    }

}

} //end namespace oopse


Revision:	1768
Committed:	Tue Nov 23 04:35:55 2004 UTC (19 years, 9 months ago) by tim
File size:	4175 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/TorsionTypesSectionParser.hpp"
27
28			namespace oopse {
29
30			TorsionTypesSectionParser::TorsionTypesSectionParser() {
31			setSectionName("TorsionTypes");
32			}
33
34			void TorsionTypesSectionParser::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 at4;
40			std::string tt;
41			TorsionType* torsionType = 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			at4 = tokenizer.nextToken();
54			tt = tokenizer.nextToken();
55
56			nTokens -= 5;
57
58			switch(tt) {
59
60			case "Cubic" :
61			if (nTokens < 4) {
62
63			} else {
64
65			double k3 = tokenizer.nextTokenAsDouble();
66			double k2 = tokenizer.nextTokenAsDouble();
67			double k1 = tokenizer.nextTokenAsDouble();
68			double k0 = tokenizer.nextTokenAsDouble();
69
70			torsionType = new CubicTorsionType(k3, k2, k1, k0);
71			}
72			break;
73
74			case "Quartic" :
75			if (nTokens < 5) {
76
77			} else {
78
79			double k4 = tokenizer.nextTokenAsDouble();
80			double k3 = tokenizer.nextTokenAsDouble();
81			double k2 = tokenizer.nextTokenAsDouble();
82			double k1 = tokenizer.nextTokenAsDouble();
83			double k0 = tokenizer.nextTokenAsDouble();
84
85			torsionType = new QuadraticTorsionType( k4, k3, k2, k1, k0);
86			}
87			break;
88
89			case "Polynomial" :
90			if (nTokens < 2 \|\| nTokens % 2 != 0) {
91
92			} else {
93			int nPairs = nTokens / 2;
94			int power;
95			double coefficient;
96			PolynomialTorsionType* ptt = new PolynomialTorsionType();
97
98			for (int i = 0; i < nPairs; ++i) {
99			power = tokenizer.nextTokenAsInt();
100			coefficient = tokenizer.nextTokenAsDouble();
101			ptt->setCoefficient(power, coefficient);
102			}
103			}
104
105			break;
106			case "Charmm" :
107
108			if (nTokens < 3 \|\| nTokens % 3 != 0) {
109
110			} else {
111			int nSets = nTokens / 3;
112
113			CharmmTorsionType* ctt = new CharmmTorsionType();
114
115			for (int i = 0; i < nSets; ++i) {
116			double kchi = tokenizer.nextTokenAsDouble();
117			int n = tokenizer.nextTokenAsInt();
118			double delta = tokenizer.nextTokenAsDouble();
119
120			ctt->setCharmmTorsionParameter(kchi, n, delta);
121			}
122			}
123			default:
124
125			}
126
127			if (torsionType != NULL) {
128			ff.addTorsionType(at1, at2, at3, at4, torsionType);
129			}
130
131			}
132
133			} //end namespace oopse
134
135
136