src/UseTheForce/ForceField.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.
 *
 */
 
 /**
  * @file ForceField.cpp
  * @author tlin
  * @date 11/04/2004
  * @time 22:51am
  * @version 1.0
  */
  
#include "UseTheForce/ForceField.hpp"
#include "utils/simError.h"
namespace oopse {

ForceField::ForceField() { 
    char* tempPath; 
    tempPath = getenv("FORCE_PARAM_PATH");

    if (tempPath == NULL) {
        //convert a macro from compiler to a string in c++
        STR_DEFINE(ffPath_, FRC_PATH );
    } else {
        ffPath_ = tempPath;
    }
}

AtomType* ForceField::getAtomType(const std::string &at) {
    std::vector<std::string> keys;
    keys.push_back(at);
    return atomTypeCont_.find(keys);
}

BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    return bondTypeCont_.find(keys, wildCardAtomTypeName_);

}

BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
                        const std::string &at3) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    return bendTypeCont_.find(keys, wildCardAtomTypeName_);
}

TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
                              const std::string &at3, const std::string &at4) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    keys.push_back(at4);    
    return torsionTypeCont_.find(keys, wildCardAtomTypeName_);

}

BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){ 
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    return bondTypeCont_.find(keys);
}

BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
                            const std::string &at3){ 
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    return bendTypeCont_.find(keys);
}

TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
                                  const std::string &at3, const std::string &at4){ 
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    keys.push_back(at4);   
    return torsionTypeCont_.find(keys);
}
bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
    std::vector<std::string> keys;
    keys.push_back(at);
    return atomTypeCont_.add(keys, atomType);
}

bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    return bondTypeCont_.add(keys, bondType);

}

bool ForceField::addBendType(const std::string &at1, const std::string &at2,
                        const std::string &at3, BendType* bendType) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    return bendTypeCont_.add(keys, bendType);
}

bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
                              const std::string &at3, const std::string &at4, TorsionType* torsionType) {
    std::vector<std::string> keys;
    keys.push_back(at1);
    keys.push_back(at2);    
    keys.push_back(at3);    
    keys.push_back(at4);    
    return torsionTypeCont_.add(keys, torsionType);
}

double ForceField::getRcutFromAtomType(AtomType* at) {
    /**@todo */
    GenericData* data;
    double rcut = 0.0;

    if (at->isLennardJones()) {
        data = at->getPropertyByName("LennardJones");
        if (data != NULL) {
            LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);

            if (ljData != NULL) {
                LJParam ljParam = ljData->getData();

                //by default use 2.5*sigma as cutoff radius
                rcut = 2.5 * ljParam.sigma;
                
            } else {
                    sprintf( painCave.errMsg,
                           "Can not cast GenericData to LJParam\n");
                    painCave.severity = OOPSE_ERROR;
                    painCave.isFatal = 1;
                    simError();          
            }            
        } else {
            sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
        }
    }

    return rcut;    
}


ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
    std::string forceFieldFilename(filename);
    ifstrstream* ffStream = new ifstrstream();
    
    //try to open the force filed file in current directory first    
    ffStream->open(forceFieldFilename.c_str());
    if(!ffStream->is_open()){

        forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
        ffStream->open( forceFieldFilename.c_str() );

        //if current directory does not contain the force field file,
        //try to open it in the path        
        if(!ffStream->is_open()){

            sprintf( painCave.errMsg,
               "Error opening the force field parameter file:\n"
               "\t%s\n"
               "\tHave you tried setting the FORCE_PARAM_PATH environment "
               "variable?\n",
               forceFieldFilename.c_str() );
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();
        }
    }  

    return ffStream;

}

} //end namespace oopse
Revision:	1809
Committed:	Wed Dec 1 02:24:57 2004 UTC (19 years, 7 months ago) by tim
File size:	6829 byte(s)
Log Message:	minor fix
#	User	Rev	Content
1	tim	1720	/*
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			/**
27			* @file ForceField.cpp
28			* @author tlin
29			* @date 11/04/2004
30			* @time 22:51am
31			* @version 1.0
32			*/
33
34	gezelter	1711	#include "UseTheForce/ForceField.hpp"
35	tim	1783	#include "utils/simError.h"
36	tim	1720	namespace oopse {
37	gezelter	1711
38	tim	1809	ForceField::ForceField() {
39	tim	1720	char* tempPath;
40			tempPath = getenv("FORCE_PARAM_PATH");
41	gezelter	1711
42	tim	1720	if (tempPath == NULL) {
43			//convert a macro from compiler to a string in c++
44			STR_DEFINE(ffPath_, FRC_PATH );
45			} else {
46			ffPath_ = tempPath;
47			}
48	gezelter	1711	}
49
50	tim	1720	AtomType* ForceField::getAtomType(const std::string &at) {
51			std::vector<std::string> keys;
52			keys.push_back(at);
53			return atomTypeCont_.find(keys);
54			}
55	gezelter	1711
56	tim	1720	BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
57			std::vector<std::string> keys;
58			keys.push_back(at1);
59			keys.push_back(at2);
60			return bondTypeCont_.find(keys, wildCardAtomTypeName_);
61	gezelter	1711
62	tim	1720	}
63	gezelter	1711
64	tim	1720	BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
65			const std::string &at3) {
66			std::vector<std::string> keys;
67			keys.push_back(at1);
68			keys.push_back(at2);
69			keys.push_back(at3);
70			return bendTypeCont_.find(keys, wildCardAtomTypeName_);
71			}
72	gezelter	1711
73	tim	1720	TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
74			const std::string &at3, const std::string &at4) {
75			std::vector<std::string> keys;
76			keys.push_back(at1);
77			keys.push_back(at2);
78			keys.push_back(at3);
79			keys.push_back(at4);
80			return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
81	gezelter	1711
82	tim	1720	}
83	gezelter	1711
84	tim	1783	BondType* ForceField::getExactBondType(const std::string &at1, const std::string &at2){
85	tim	1770	std::vector<std::string> keys;
86			keys.push_back(at1);
87			keys.push_back(at2);
88			return bondTypeCont_.find(keys);
89			}
90
91	tim	1783	BendType* ForceField::getExactBendType(const std::string &at1, const std::string &at2,
92	tim	1770	const std::string &at3){
93			std::vector<std::string> keys;
94			keys.push_back(at1);
95			keys.push_back(at2);
96			keys.push_back(at3);
97			return bendTypeCont_.find(keys);
98			}
99
100	tim	1783	TorsionType* ForceField::getExactTorsionType(const std::string &at1, const std::string &at2,
101	tim	1770	const std::string &at3, const std::string &at4){
102			std::vector<std::string> keys;
103			keys.push_back(at1);
104			keys.push_back(at2);
105			keys.push_back(at3);
106			keys.push_back(at4);
107			return torsionTypeCont_.find(keys);
108			}
109	tim	1758	bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
110	tim	1720	std::vector<std::string> keys;
111			keys.push_back(at);
112	tim	1783	return atomTypeCont_.add(keys, atomType);
113	tim	1720	}
114	gezelter	1711
115	tim	1758	bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
116	tim	1720	std::vector<std::string> keys;
117			keys.push_back(at1);
118			keys.push_back(at2);
119	tim	1783	return bondTypeCont_.add(keys, bondType);
120	gezelter	1711
121	tim	1720	}
122	gezelter	1711
123	tim	1758	bool ForceField::addBendType(const std::string &at1, const std::string &at2,
124	tim	1720	const std::string &at3, BendType* bendType) {
125			std::vector<std::string> keys;
126			keys.push_back(at1);
127			keys.push_back(at2);
128			keys.push_back(at3);
129	tim	1783	return bendTypeCont_.add(keys, bendType);
130	tim	1720	}
131	gezelter	1711
132	tim	1758	bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
133	tim	1720	const std::string &at3, const std::string &at4, TorsionType* torsionType) {
134			std::vector<std::string> keys;
135			keys.push_back(at1);
136			keys.push_back(at2);
137			keys.push_back(at3);
138			keys.push_back(at4);
139	tim	1783	return torsionTypeCont_.add(keys, torsionType);
140	tim	1720	}
141	gezelter	1711
142	tim	1735	double ForceField::getRcutFromAtomType(AtomType* at) {
143	tim	1783	/*@todo /
144			GenericData* data;
145			double rcut = 0.0;
146
147			if (at->isLennardJones()) {
148			data = at->getPropertyByName("LennardJones");
149			if (data != NULL) {
150			LJParamGenericData* ljData = dynamic_cast<LJParamGenericData*>(data);
151
152			if (ljData != NULL) {
153			LJParam ljParam = ljData->getData();
154
155			//by default use 2.5*sigma as cutoff radius
156			rcut = 2.5 * ljParam.sigma;
157
158			} else {
159			sprintf( painCave.errMsg,
160			"Can not cast GenericData to LJParam\n");
161			painCave.severity = OOPSE_ERROR;
162			painCave.isFatal = 1;
163			simError();
164			}
165			} else {
166			sprintf( painCave.errMsg, "Can not find Parameters for LennardJones\n");
167			painCave.severity = OOPSE_ERROR;
168			painCave.isFatal = 1;
169			simError();
170			}
171			}
172
173			return rcut;
174	tim	1720	}
175	gezelter	1711
176	tim	1740
177	tim	1783	ifstrstream* ForceField::openForceFieldFile(const std::string& filename) {
178	tim	1740	std::string forceFieldFilename(filename);
179			ifstrstream* ffStream = new ifstrstream();
180
181			//try to open the force filed file in current directory first
182	tim	1783	ffStream->open(forceFieldFilename.c_str());
183			if(!ffStream->is_open()){
184	tim	1740
185			forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
186	tim	1783	ffStream->open( forceFieldFilename.c_str() );
187	tim	1740
188			//if current directory does not contain the force field file,
189			//try to open it in the path
190	tim	1783	if(!ffStream->is_open()){
191	tim	1740
192			sprintf( painCave.errMsg,
193			"Error opening the force field parameter file:\n"
194			"\t%s\n"
195			"\tHave you tried setting the FORCE_PARAM_PATH environment "
196			"variable?\n",
197			forceFieldFilename.c_str() );
198			painCave.severity = OOPSE_ERROR;
199			painCave.isFatal = 1;
200			simError();
201			}
202			}
203
204			return ffStream;
205
206			}
207
208	tim	1720	} //end namespace oopse