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"
#include "types/FixedBondType.hpp"
#include "types/HarmonicBondType.hpp"
#include "types/CubicBondType.hpp"
#include "types/QuarticBondType.hpp"
#include "types/PolynomialBondType.hpp"
#include "UseTheForce/ForceField.hpp"
namespace oopse {

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

    stringToEnumMap_["Fixed"] =  btFixed;                
    stringToEnumMap_["Harmonic"] =  btHarmonic;                                
    stringToEnumMap_["Cubic"] = btCubic;
    stringToEnumMap_["Quartic"] = btQuartic;
    stringToEnumMap_["Polynomial"] = btPolynomial;
}

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();
    BondTypeEnum bt = getTorsionTypeEnum(tokenizer.nextToken());
    b0 = tokenizer.nextTokenAsDouble();
    nTokens -= 4;

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

            } else {

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

            break;

        case btCubic :
            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 btQuartic :
            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 QuarticBondType(b0, k4, k3, k2, k1, k0);
            }
            break;

        case btPolynomial :
            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);
    }

}

BondTypeEnum BondTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
    std::map<std::string, BondTypeEnum>::iterator i;
    i = stringToEnumMap_.find(str);

    return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second;
}

} //end namespace oopse

Revision:	1800
Committed:	Tue Nov 30 04:14:43 2004 UTC (19 years, 9 months ago) by tim
File size:	4694 byte(s)
Log Message:	minor fixed
#	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	tim	1784	#include "types/FixedBondType.hpp"
28			#include "types/HarmonicBondType.hpp"
29			#include "types/CubicBondType.hpp"
30	tim	1790	#include "types/QuarticBondType.hpp"
31	tim	1784	#include "types/PolynomialBondType.hpp"
32	tim	1800	#include "UseTheForce/ForceField.hpp"
33	tim	1768	namespace oopse {
34
35			BondTypesSectionParser::BondTypesSectionParser() {
36			setSectionName("BondTypes");
37	tim	1800
38			stringToEnumMap_["Fixed"] = btFixed;
39			stringToEnumMap_["Harmonic"] = btHarmonic;
40			stringToEnumMap_["Cubic"] = btCubic;
41			stringToEnumMap_["Quartic"] = btQuartic;
42			stringToEnumMap_["Polynomial"] = btPolynomial;
43	tim	1768	}
44
45			void BondTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
46			StringTokenizer tokenizer(line);
47			std::string at1;
48			std::string at2;
49			std::string bt;
50			BondType* bondType = NULL;
51			double b0;
52
53			int nTokens = tokenizer.countTokens();
54
55			if (nTokens < 4) {
56
57			return;
58			}
59
60			at1 = tokenizer.nextToken();
61			at2 = tokenizer.nextToken();
62	tim	1800	BondTypeEnum bt = getTorsionTypeEnum(tokenizer.nextToken());
63	tim	1768	b0 = tokenizer.nextTokenAsDouble();
64			nTokens -= 4;
65
66			//switch is a maintain nightmare
67			switch(bt) {
68	tim	1800	case btFixed :
69	tim	1768	bondType = new FixedBondType();
70			break;
71
72	tim	1800	case btHarmonic :
73	tim	1768	if (nTokens < 1) {
74
75			} else {
76
77			double kb = tokenizer.nextTokenAsDouble();
78			bondType = new HarmonicBondType(b0, kb);
79			}
80
81			break;
82
83	tim	1800	case btCubic :
84	tim	1768	if (nTokens < 4) {
85
86			} else {
87
88			double k3 = tokenizer.nextTokenAsDouble();
89			double k2 = tokenizer.nextTokenAsDouble();
90			double k1 = tokenizer.nextTokenAsDouble();
91			double k0 = tokenizer.nextTokenAsDouble();
92
93			bondType = new CubicBondType(b0, k3, k2, k1, k0);
94			}
95			break;
96
97	tim	1800	case btQuartic :
98	tim	1768	if (nTokens < 5) {
99
100			} else {
101
102			b0 = tokenizer.nextTokenAsDouble();
103			double k4 = tokenizer.nextTokenAsDouble();
104			double k3 = tokenizer.nextTokenAsDouble();
105			double k2 = tokenizer.nextTokenAsDouble();
106			double k1 = tokenizer.nextTokenAsDouble();
107			double k0 = tokenizer.nextTokenAsDouble();
108
109	tim	1785	bondType = new QuarticBondType(b0, k4, k3, k2, k1, k0);
110	tim	1768	}
111			break;
112
113	tim	1800	case btPolynomial :
114	tim	1768	if (nTokens < 2 \|\| nTokens % 2 != 0) {
115
116			} else {
117			int nPairs = nTokens / 2;
118			int power;
119			double coefficient;
120			PolynomialBondType pbt = new PolynomialBondType();
121
122			for (int i = 0; i < nPairs; ++i) {
123			power = tokenizer.nextTokenAsInt();
124			coefficient = tokenizer.nextTokenAsDouble();
125			pbt->setCoefficient(power, coefficient);
126			}
127			}
128
129			break;
130
131			default:
132
133			}
134
135			if (bondType != NULL) {
136			ff.addBondType(at1, at2, bondType);
137			}
138
139			}
140
141	tim	1800	BondTypeEnum BondTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
142			std::map<std::string, BondTypeEnum>::iterator i;
143			i = stringToEnumMap_.find(str);
144
145			return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second;
146			}
147
148	tim	1768	} //end namespace oopse
149