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"
namespace oopse {

ForceField::ForceField() : hasVariant_(false){ 
    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_);

}

bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
    std::vector<std::string> keys;
    keys.push_back(at);
    return atomTypeCont_.add(keys);
}

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);

}

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);
}

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);
}

double ForceField::getRcutFromAtomType(AtomType* at) {
    
}


ifstrstream* ForceField::openForceFiledFile(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:	1758
Committed:	Fri Nov 19 17:56:32 2004 UTC (19 years, 7 months ago) by tim
File size:	4876 byte(s)
Log Message:	DUFF is almost done except error checking
#	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	1720	namespace oopse {
36	gezelter	1711
37	tim	1720	ForceField::ForceField() : hasVariant_(false){
38			char* tempPath;
39			tempPath = getenv("FORCE_PARAM_PATH");
40	gezelter	1711
41	tim	1720	if (tempPath == NULL) {
42			//convert a macro from compiler to a string in c++
43			STR_DEFINE(ffPath_, FRC_PATH );
44			} else {
45			ffPath_ = tempPath;
46			}
47	gezelter	1711	}
48
49	tim	1720	AtomType* ForceField::getAtomType(const std::string &at) {
50			std::vector<std::string> keys;
51			keys.push_back(at);
52			return atomTypeCont_.find(keys);
53			}
54	gezelter	1711
55	tim	1720	BondType* ForceField::getBondType(const std::string &at1, const std::string &at2) {
56			std::vector<std::string> keys;
57			keys.push_back(at1);
58			keys.push_back(at2);
59			return bondTypeCont_.find(keys, wildCardAtomTypeName_);
60	gezelter	1711
61	tim	1720	}
62	gezelter	1711
63	tim	1720	BendType* ForceField::getBendType(const std::string &at1, const std::string &at2,
64			const std::string &at3) {
65			std::vector<std::string> keys;
66			keys.push_back(at1);
67			keys.push_back(at2);
68			keys.push_back(at3);
69			return bendTypeCont_.find(keys, wildCardAtomTypeName_);
70			}
71	gezelter	1711
72	tim	1720	TorsionType* ForceField::getTorsionType(const std::string &at1, const std::string &at2,
73			const std::string &at3, const std::string &at4) {
74			std::vector<std::string> keys;
75			keys.push_back(at1);
76			keys.push_back(at2);
77			keys.push_back(at3);
78			keys.push_back(at4);
79			return torsionTypeCont_.find(keys, wildCardAtomTypeName_);
80	gezelter	1711
81	tim	1720	}
82	gezelter	1711
83	tim	1758	bool ForceField::addAtomType(const std::string &at, AtomType* atomType) {
84	tim	1720	std::vector<std::string> keys;
85			keys.push_back(at);
86			return atomTypeCont_.add(keys);
87			}
88	gezelter	1711
89	tim	1758	bool ForceField::addBondType(const std::string &at1, const std::string &at2, BondType* bondType) {
90	tim	1720	std::vector<std::string> keys;
91			keys.push_back(at1);
92			keys.push_back(at2);
93			return bondTypeCont_.add(keys);
94	gezelter	1711
95	tim	1720	}
96	gezelter	1711
97	tim	1758	bool ForceField::addBendType(const std::string &at1, const std::string &at2,
98	tim	1720	const std::string &at3, BendType* bendType) {
99			std::vector<std::string> keys;
100			keys.push_back(at1);
101			keys.push_back(at2);
102			keys.push_back(at3);
103			return bendTypeCont_.add(keys);
104			}
105	gezelter	1711
106	tim	1758	bool ForceField::addTorsionType(const std::string &at1, const std::string &at2,
107	tim	1720	const std::string &at3, const std::string &at4, TorsionType* torsionType) {
108			std::vector<std::string> keys;
109			keys.push_back(at1);
110			keys.push_back(at2);
111			keys.push_back(at3);
112			keys.push_back(at4);
113			return torsionTypeCont_.add(keys);
114			}
115	gezelter	1711
116	tim	1735	double ForceField::getRcutFromAtomType(AtomType* at) {
117
118	tim	1720	}
119	gezelter	1711
120	tim	1740
121			ifstrstream* ForceField::openForceFiledFile(const std::string& filename) {
122			std::string forceFieldFilename(filename);
123			ifstrstream* ffStream = new ifstrstream();
124
125			//try to open the force filed file in current directory first
126			ffStream.open(forceFieldFilename.c_str());
127			if(!ffStream.is_open()){
128
129			forceFieldFilename = ffPath_ + "/" + forceFieldFilename;
130			ffStream.open( forceFieldFilename.c_str() );
131
132			//if current directory does not contain the force field file,
133			//try to open it in the path
134			if(!ffStream.is_open()){
135
136			sprintf( painCave.errMsg,
137			"Error opening the force field parameter file:\n"
138			"\t%s\n"
139			"\tHave you tried setting the FORCE_PARAM_PATH environment "
140			"variable?\n",
141			forceFieldFilename.c_str() );
142			painCave.severity = OOPSE_ERROR;
143			painCave.isFatal = 1;
144			simError();
145			}
146			}
147
148			return ffStream;
149
150			}
151
152	tim	1720	} //end namespace oopse