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"
#include "types/TorsionType.hpp"
#include "types/CubicTorsionType.hpp"
#include "types/QuarticTorsionType.hpp"
#include "types/PolynomialTorsionType.hpp"
#include "types/CharmmTorsionType.hpp"
#include "UseTheForce/ForceField.hpp"

namespace oopse {

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


    stringToEnumMap_["Cubic"] = ttCubic;
    stringToEnumMap_["Quartic"] = ttQuartic;
    stringToEnumMap_["Polynomial"] = ttPolynomial;
    stringToEnumMap_["Charmm"] =  ttCharmm;

}

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

    int nTokens = tokenizer.countTokens();

    if (nTokens < 5) {

        return;
    }
    
    std::string at1 = tokenizer.nextToken();
    std::string at2 = tokenizer.nextToken();
    std::string at3 = tokenizer.nextToken();
    std::string at4 = tokenizer.nextToken();
    TorsionTypeEnum tt = getTorsionTypeEnum(tokenizer.nextToken());

    nTokens -= 5;

    switch(tt) {
            
        case TorsionTypesSectionParser::ttCubic :
            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 TorsionTypesSectionParser::ttQuartic:
            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 QuarticTorsionType( k4, k3, k2, k1, k0);
            }
            break;

        
        case TorsionTypesSectionParser::ttPolynomial:
            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 TorsionTypesSectionParser::ttCharmm:
            
            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);
                }
            }

            break;
            
        case TorsionTypesSectionParser::ttUnknown :
        default:

            break;
            
    }

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

}

TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
    std::map<std::string, TorsionTypeEnum>::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:	5075 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	tim	1799
26	tim	1768	#include "io/TorsionTypesSectionParser.hpp"
27	tim	1784	#include "types/TorsionType.hpp"
28			#include "types/CubicTorsionType.hpp"
29	tim	1798	#include "types/QuarticTorsionType.hpp"
30	tim	1799	#include "types/PolynomialTorsionType.hpp"
31	tim	1784	#include "types/CharmmTorsionType.hpp"
32			#include "UseTheForce/ForceField.hpp"
33	tim	1768
34			namespace oopse {
35
36			TorsionTypesSectionParser::TorsionTypesSectionParser() {
37			setSectionName("TorsionTypes");
38	tim	1799
39
40			stringToEnumMap_["Cubic"] = ttCubic;
41			stringToEnumMap_["Quartic"] = ttQuartic;
42			stringToEnumMap_["Polynomial"] = ttPolynomial;
43			stringToEnumMap_["Charmm"] = ttCharmm;
44
45	tim	1768	}
46
47			void TorsionTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
48			StringTokenizer tokenizer(line);
49			TorsionType* torsionType = NULL;
50
51			int nTokens = tokenizer.countTokens();
52
53			if (nTokens < 5) {
54
55			return;
56			}
57
58	tim	1799	std::string at1 = tokenizer.nextToken();
59			std::string at2 = tokenizer.nextToken();
60			std::string at3 = tokenizer.nextToken();
61			std::string at4 = tokenizer.nextToken();
62			TorsionTypeEnum tt = getTorsionTypeEnum(tokenizer.nextToken());
63	tim	1768
64			nTokens -= 5;
65
66			switch(tt) {
67
68	tim	1799	case TorsionTypesSectionParser::ttCubic :
69	tim	1768	if (nTokens < 4) {
70
71			} else {
72
73			double k3 = tokenizer.nextTokenAsDouble();
74			double k2 = tokenizer.nextTokenAsDouble();
75			double k1 = tokenizer.nextTokenAsDouble();
76			double k0 = tokenizer.nextTokenAsDouble();
77
78			torsionType = new CubicTorsionType(k3, k2, k1, k0);
79			}
80			break;
81
82	tim	1799	case TorsionTypesSectionParser::ttQuartic:
83	tim	1768	if (nTokens < 5) {
84
85			} else {
86
87			double k4 = tokenizer.nextTokenAsDouble();
88			double k3 = tokenizer.nextTokenAsDouble();
89			double k2 = tokenizer.nextTokenAsDouble();
90			double k1 = tokenizer.nextTokenAsDouble();
91			double k0 = tokenizer.nextTokenAsDouble();
92
93	tim	1799	torsionType = new QuarticTorsionType( k4, k3, k2, k1, k0);
94	tim	1768	}
95			break;
96
97	tim	1800
98	tim	1799	case TorsionTypesSectionParser::ttPolynomial:
99	tim	1768	if (nTokens < 2 \|\| nTokens % 2 != 0) {
100
101			} else {
102			int nPairs = nTokens / 2;
103			int power;
104			double coefficient;
105			PolynomialTorsionType* ptt = new PolynomialTorsionType();
106
107			for (int i = 0; i < nPairs; ++i) {
108			power = tokenizer.nextTokenAsInt();
109			coefficient = tokenizer.nextTokenAsDouble();
110			ptt->setCoefficient(power, coefficient);
111			}
112			}
113
114			break;
115	tim	1800
116	tim	1799	case TorsionTypesSectionParser::ttCharmm:
117	tim	1768
118			if (nTokens < 3 \|\| nTokens % 3 != 0) {
119
120			} else {
121			int nSets = nTokens / 3;
122
123			CharmmTorsionType* ctt = new CharmmTorsionType();
124
125			for (int i = 0; i < nSets; ++i) {
126			double kchi = tokenizer.nextTokenAsDouble();
127			int n = tokenizer.nextTokenAsInt();
128			double delta = tokenizer.nextTokenAsDouble();
129
130			ctt->setCharmmTorsionParameter(kchi, n, delta);
131			}
132			}
133	tim	1799
134			break;
135
136			case TorsionTypesSectionParser::ttUnknown :
137	tim	1768	default:
138	tim	1799
139			break;
140	tim	1768
141			}
142
143			if (torsionType != NULL) {
144			ff.addTorsionType(at1, at2, at3, at4, torsionType);
145			}
146
147			}
148
149	tim	1800	TorsionTypeEnum TorsionTypesSectionParser::getTorsionTypeEnum(const std::string& str) {
150	tim	1799	std::map<std::string, TorsionTypeEnum>::iterator i;
151			i = stringToEnumMap_.find(str);
152
153			return i == stringToEnumMap_.end() ? TorsionTypesSectionParser::ttUnknown : i->second;
154			}
155
156	tim	1768	} //end namespace oopse
157
158
159