src/io/AtomTypesSectionParser.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#include "io/AtomTypesSectionParser.hpp"
#include "types/AtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "utils/simError.h"
namespace oopse {

  AtomTypesSectionParser::AtomTypesSectionParser() {
    setSectionName("AtomTypes");
  }

  void AtomTypesSectionParser::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 mass
    if (nTokens < 2)  {
      sprintf(painCave.errMsg, "AtomTypesSectionParser Error: Not enough tokens at line %d\n",
              lineNo);
      painCave.isFatal = 1;
      simError();
            
    } else {

      std::string atomTypeName = tokenizer.nextToken();    
      AtomType* atomType = ff.getAtomType(atomTypeName);

      if (atomType == NULL) {
        atomType = new AtomType();
        int ident = ff.getNAtomType() + 1;
        atomType->setIdent(ident); 
        atomType->setName(atomTypeName);
        ff.addAtomType(atomTypeName, atomType);
      }
        
      double mass = tokenizer.nextTokenAsDouble();              
      atomType->setMass(mass);
      if (tokenizer.hasMoreTokens()) {
          double nelectron = tokenizer.nextTokenAsDouble();
          atomType->addProperty(new DoubleGenericData("nelectron", nelectron));
      }               
    }    


  }

} //end namespace oopse
Revision:	2257
Committed:	Mon Jun 13 18:25:30 2005 UTC (19 years ago) by tim
File size:	3500 byte(s)
Log Message:	working version of DensityPlot
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include "io/AtomTypesSectionParser.hpp"
43			#include "types/AtomType.hpp"
44			#include "UseTheForce/ForceField.hpp"
45	tim	1957	#include "utils/simError.h"
46	gezelter	1930	namespace oopse {
47
48	gezelter	2204	AtomTypesSectionParser::AtomTypesSectionParser() {
49	gezelter	1930	setSectionName("AtomTypes");
50	gezelter	2204	}
51	gezelter	1930
52	gezelter	2204	void AtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
53	gezelter	1930	StringTokenizer tokenizer(line);
54			int nTokens = tokenizer.countTokens();
55
56			//in AtomTypeSection, a line at least contains 2 tokens
57			//atomTypeName and mass
58			if (nTokens < 2) {
59	gezelter	2204	sprintf(painCave.errMsg, "AtomTypesSectionParser Error: Not enough tokens at line %d\n",
60			lineNo);
61			painCave.isFatal = 1;
62			simError();
63	tim	1957
64	gezelter	1930	} else {
65
66	gezelter	2204	std::string atomTypeName = tokenizer.nextToken();
67			AtomType* atomType = ff.getAtomType(atomTypeName);
68	gezelter	1930
69	gezelter	2204	if (atomType == NULL) {
70	tim	2257	atomType = new AtomType();
71			int ident = ff.getNAtomType() + 1;
72			atomType->setIdent(ident);
73			atomType->setName(atomTypeName);
74			ff.addAtomType(atomTypeName, atomType);
75	gezelter	2204	}
76	gezelter	1930
77	gezelter	2204	double mass = tokenizer.nextTokenAsDouble();
78			atomType->setMass(mass);
79	tim	2257	if (tokenizer.hasMoreTokens()) {
80			double nelectron = tokenizer.nextTokenAsDouble();
81			atomType->addProperty(new DoubleGenericData("nelectron", nelectron));
82			}
83	gezelter	1930	}
84
85
86	gezelter	2204	}
87	gezelter	1930
88			} //end namespace oopse