src/io/ElectrostaticAtomTypesSectionParser.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/ElectrostaticAtomTypesSectionParser.hpp"

#include "types/AtomType.hpp"
#include "types/DirectionalAtomType.hpp"
#include "UseTheForce/ForceField.hpp"

namespace oopse {

ElectrostaticAtomTypesSectionParser::ElectrostaticAtomTypesSectionParser() {
    setSectionName("ElectrostaticAtomTypes");
}

void ElectrostaticAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    int nTokens = tokenizer.countTokens();    

    //in AtomTypeSection, a line at least contains 2 tokens
    //atomTypeName and biggest rank
    //for the time being, we only support up to quadrupole
    // "name" must match the name in the AtomTypes section
    // charge is given in units of electrons (1.61 x 10^-19 C)
    // Directionality for dipoles and quadrupoles must be given because the body-fixed
    // reference frame for directional atoms is determined by the *mass* distribution and
    // not by the charge distribution.  
    // Dipoles are given in units of Debye  
    // Quadrupoles are given in units of 
    // name 0 charge
    // name 1 charge |u| [theta phi psi]
    // name 2 charge |u| Qxx Qyy Qzz [theta phi psi]
    
    if (nTokens < 2)  {
        std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl;                  
    } else {

        std::string atomTypeName = tokenizer.nextToken();    
        int biggestRank = tokenizer.nextTokenAsInt();
        nTokens -=  2;

        if (nTokens < requiredTokens(biggestRank)) {

        }
        
        AtomType* atomType = ff.getAtomType(atomTypeName);

        if (atomType != NULL) {
            //parse charge


            //parse dipole
            DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);            
            if (dAtomType != NULL) {

            } else {
                std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl;
            }

            //parse quadrupole
            //QuadrupoleParam quadParam;
            //double quadParam.Qxx = tokenizer.nextTokenAsDouble();
            //double quadParam.Qyy = tokenizer.nextTokenAsDouble();            
            //double quadParam.Qzz = tokenizer.nextTokenAsDouble();
            //dAtomType->setQuadrupole()
            //dAtomType->addProperty(new QuadrupoleParamGenericData("Quadrupole", quadParam));
            
        } else {
            std::cerr << "ElectrostaticAtomTypesSectionParser Error: Can not find matched AtomType " << atomTypeName
                          << "at line " << lineNo << std::endl;
        }
                       
    }    


}


void ElectrostaticAtomTypesSectionParser::parseCharge(StringTokenizer& tokenizer,
    AtomType* atomType) {

    double charge = tokenizer.nextTokenAsDouble();
    atomType->addProperty(new DoubleGenericData("Charge", charge));
    atomType->setCharge();
    
}
void ElectrostaticAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer, 
    DirectionalAtomType* dAtomType) {

    double Dipole = tokenizer.nextTokenAsDouble();
    dAtomType->addProperty(new DoubleGenericData("Dipole", Dipole));
    dAtomType->setDipole();
}

void ElectrostaticAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
    DirectionalAtomType* dAtomType) {

    Vector3d Q;
    double Q[0] = tokenizer.nextTokenAsDouble();
    double Q[1] = tokenizer.nextTokenAsDouble();
    double Q[2] = tokenizer.nextTokenAsDouble();
    
    dAtomType->addProperty(new Vector3dGenericData("Quadrupole", Q));
    dAtomType->setQuadrupole();
}
void ElectrostaticAtomTypesSectionParser::parseElectroBodyFrame(StringTokenizer& tokenizer,
    DirectionalAtomType* dAtomType) {

    double phi = tokenizer.nextTokenAsDouble();
    double theta = tokenizer.nextTokenAsDouble();
    double psi = tokenizer.nextTokenAsDouble();

    RotMat3x3d electroBodyFrame(phi, theta, psi);
    dAtomType->setElectroBodyFrame(electroBodyFrame);
        
}

} //end namespace oopse


Revision:	1813
Committed:	Wed Dec 1 17:38:32 2004 UTC (19 years, 7 months ago) by tim
File size:	5189 byte(s)
Log Message:	refactory AtomType
#	User	Rev	Content
1	tim	1770	/*
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/ElectrostaticAtomTypesSectionParser.hpp"
27
28	tim	1784	#include "types/AtomType.hpp"
29			#include "types/DirectionalAtomType.hpp"
30	tim	1790	#include "UseTheForce/ForceField.hpp"
31	tim	1784
32	tim	1770	namespace oopse {
33
34			ElectrostaticAtomTypesSectionParser::ElectrostaticAtomTypesSectionParser() {
35			setSectionName("ElectrostaticAtomTypes");
36			}
37
38			void ElectrostaticAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
39			StringTokenizer tokenizer(line);
40			int nTokens = tokenizer.countTokens();
41
42			//in AtomTypeSection, a line at least contains 2 tokens
43			//atomTypeName and biggest rank
44			//for the time being, we only support up to quadrupole
45	tim	1775	// "name" must match the name in the AtomTypes section
46			// charge is given in units of electrons (1.61 x 10^-19 C)
47			// Directionality for dipoles and quadrupoles must be given because the body-fixed
48			// reference frame for directional atoms is determined by the mass distribution and
49			// not by the charge distribution.
50			// Dipoles are given in units of Debye
51			// Quadrupoles are given in units of
52			// name 0 charge
53			// name 1 charge \|u\| [theta phi psi]
54			// name 2 charge \|u\| Qxx Qyy Qzz [theta phi psi]
55	tim	1770
56			if (nTokens < 2) {
57			std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl;
58			} else {
59
60			std::string atomTypeName = tokenizer.nextToken();
61			int biggestRank = tokenizer.nextTokenAsInt();
62			nTokens -= 2;
63
64			if (nTokens < requiredTokens(biggestRank)) {
65
66			}
67
68	tim	1790	AtomType* atomType = ff.getAtomType(atomTypeName);
69	tim	1770
70			if (atomType != NULL) {
71			//parse charge
72
73	tim	1813
74	tim	1770	//parse dipole
75			DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
76			if (dAtomType != NULL) {
77	tim	1813
78	tim	1770	} else {
79			std::cerr << "ElectrostaticAtomTypesSectionParser Warning:" << std::endl;
80			}
81
82			//parse quadrupole
83			//QuadrupoleParam quadParam;
84			//double quadParam.Qxx = tokenizer.nextTokenAsDouble();
85			//double quadParam.Qyy = tokenizer.nextTokenAsDouble();
86			//double quadParam.Qzz = tokenizer.nextTokenAsDouble();
87			//dAtomType->setQuadrupole()
88			//dAtomType->addProperty(new QuadrupoleParamGenericData("Quadrupole", quadParam));
89
90			} else {
91			std::cerr << "ElectrostaticAtomTypesSectionParser Error: Can not find matched AtomType " << atomTypeName
92			<< "at line " << lineNo << std::endl;
93			}
94
95			}
96
97
98			}
99
100	tim	1813
101			void ElectrostaticAtomTypesSectionParser::parseCharge(StringTokenizer& tokenizer,
102			AtomType* atomType) {
103
104			double charge = tokenizer.nextTokenAsDouble();
105			atomType->addProperty(new DoubleGenericData("Charge", charge));
106			atomType->setCharge();
107
108			}
109			void ElectrostaticAtomTypesSectionParser::parseDipole(StringTokenizer& tokenizer,
110			DirectionalAtomType* dAtomType) {
111
112			double Dipole = tokenizer.nextTokenAsDouble();
113			dAtomType->addProperty(new DoubleGenericData("Dipole", Dipole));
114			dAtomType->setDipole();
115			}
116
117			void ElectrostaticAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer,
118			DirectionalAtomType* dAtomType) {
119
120			Vector3d Q;
121			double Q[0] = tokenizer.nextTokenAsDouble();
122			double Q[1] = tokenizer.nextTokenAsDouble();
123			double Q[2] = tokenizer.nextTokenAsDouble();
124
125			dAtomType->addProperty(new Vector3dGenericData("Quadrupole", Q));
126			dAtomType->setQuadrupole();
127			}
128			void ElectrostaticAtomTypesSectionParser::parseElectroBodyFrame(StringTokenizer& tokenizer,
129			DirectionalAtomType* dAtomType) {
130
131			double phi = tokenizer.nextTokenAsDouble();
132			double theta = tokenizer.nextTokenAsDouble();
133			double psi = tokenizer.nextTokenAsDouble();
134
135			RotMat3x3d electroBodyFrame(phi, theta, psi);
136			dAtomType->setElectroBodyFrame(electroBodyFrame);
137
138			}
139
140	tim	1770	} //end namespace oopse
141
142
143