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"
#include "types/HarmonicBendType.hpp"
#include "types/UreyBradleyBendType.hpp"
#include "types/CubicBendType.hpp"
#include "types/QuarticBendType.hpp"
#include "types/PolynomialBendType.hpp"
#include "UseTheForce/ForceField.hpp"
namespace oopse {

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

    stringToEnumMap_["Harmonic"] =  btHarmonic;       
    stringToEnumMap_["GhostBend"] =  btGhostBend;                
    stringToEnumMap_["UreyBradley"] =  btUreyBradley;                    
    stringToEnumMap_["Cubic"] = btCubic;
    stringToEnumMap_["Quartic"] = btQuartic;
    stringToEnumMap_["Polynomial"] = btPolynomial;    
}

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 btHarmonic :
            
            if (nTokens < 1) {

            } else {

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

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

        case btUreyBradley :
            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 btCubic :
            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 btQuartic :
            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 QuarticBendType(theta0, k4, k3, k2, k1, k0);
            }
            break;

        case btPolynomial :
            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);
    }
}

BendTypeEnum BendTypesSectionParser::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:	5416 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/BendTypesSectionParser.hpp"
27	tim	1784	#include "types/HarmonicBendType.hpp"
28			#include "types/UreyBradleyBendType.hpp"
29			#include "types/CubicBendType.hpp"
30	tim	1789	#include "types/QuarticBendType.hpp"
31	tim	1784	#include "types/PolynomialBendType.hpp"
32	tim	1800	#include "UseTheForce/ForceField.hpp"
33	tim	1768	namespace oopse {
34
35			BendTypesSectionParser::BendTypesSectionParser() {
36			setSectionName("BendTypes");
37	tim	1800
38			stringToEnumMap_["Harmonic"] = btHarmonic;
39			stringToEnumMap_["GhostBend"] = btGhostBend;
40			stringToEnumMap_["UreyBradley"] = btUreyBradley;
41			stringToEnumMap_["Cubic"] = btCubic;
42			stringToEnumMap_["Quartic"] = btQuartic;
43			stringToEnumMap_["Polynomial"] = btPolynomial;
44	tim	1768	}
45
46			void BendTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
47			StringTokenizer tokenizer(line);
48			std::string at1;
49			std::string at2;
50			std::string at3;
51			std::string bt;
52			double theta0;
53			BendType* bendType = NULL;
54
55			int nTokens = tokenizer.countTokens();
56
57			if (nTokens < 5) {
58
59			return;
60			}
61
62			at1 = tokenizer.nextToken();
63			at2 = tokenizer.nextToken();
64			at3 = tokenizer.nextToken();
65			bt = tokenizer.nextToken();
66			theta0 = tokenizer.nextTokenAsDouble();
67			nTokens -= 5;
68
69			//switch is a maintain nightmare
70			switch(bt) {
71
72	tim	1800	case btHarmonic :
73	tim	1768
74			if (nTokens < 1) {
75
76			} else {
77
78			double ktheta = tokenizer.nextTokenAsDouble();
79			bendType = new HarmonicBendType(theta0, ktheta);
80			}
81			break;
82	tim	1800	case btGhostBend :
83	tim	1768	if (nTokens < 1) {
84
85			} else {
86			double ktheta = tokenizer.nextTokenAsDouble();
87			bendType = new HarmonicBendType(theta0, ktheta);
88			}
89			break;
90
91	tim	1800	case btUreyBradley :
92	tim	1768	if (nTokens < 3) {
93
94			} else {
95			double ktheta = tokenizer.nextTokenAsDouble();
96			double s0 = tokenizer.nextTokenAsDouble();
97			double kub = tokenizer.nextTokenAsDouble();
98			bendType = new UreyBradleyBendType(theta0, ktheta, s0, kub);
99			}
100			break;
101
102	tim	1800	case btCubic :
103	tim	1768	if (nTokens < 4) {
104
105			} else {
106
107			double k3 = tokenizer.nextTokenAsDouble();
108			double k2 = tokenizer.nextTokenAsDouble();
109			double k1 = tokenizer.nextTokenAsDouble();
110			double k0 = tokenizer.nextTokenAsDouble();
111
112			bendType = new CubicBendType(theta0, k3, k2, k1, k0);
113			}
114			break;
115
116	tim	1800	case btQuartic :
117	tim	1768	if (nTokens < 5) {
118
119			} else {
120
121			theta0 = tokenizer.nextTokenAsDouble();
122			double k4 = tokenizer.nextTokenAsDouble();
123			double k3 = tokenizer.nextTokenAsDouble();
124			double k2 = tokenizer.nextTokenAsDouble();
125			double k1 = tokenizer.nextTokenAsDouble();
126			double k0 = tokenizer.nextTokenAsDouble();
127
128	tim	1789	bendType = new QuarticBendType(theta0, k4, k3, k2, k1, k0);
129	tim	1768	}
130			break;
131
132	tim	1800	case btPolynomial :
133	tim	1768	if (nTokens < 2 \|\| nTokens % 2 != 0) {
134
135			} else {
136			int nPairs = nTokens / 2;
137			int power;
138			double coefficient;
139			PolynomialBendType* pbt = new PolynomialBendType();
140
141			for (int i = 0; i < nPairs; ++i) {
142			power = tokenizer.nextTokenAsInt();
143			coefficient = tokenizer.nextTokenAsDouble();
144			pbt->setCoefficient(power, coefficient);
145			}
146			}
147
148			break;
149
150			default:
151
152			}
153
154			if (bendType != NULL) {
155			ff.addBendType(at1, at2, at3, bendType);
156			}
157			}
158
159	tim	1800	BendTypeEnum BendTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
160			std::map<std::string, BondTypeEnum>::iterator i;
161			i = stringToEnumMap_.find(str);
162
163			return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second;
164			}
165
166	tim	1768	} //end namespace oopse
167
168