src/io/ChargeAtomTypesSectionParser.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/ChargeAtomTypesSectionParser.hpp"
#include "UseTheForce/ForceField.hpp"
#include "utils/NumericConstant.hpp"
#include "utils/simError.h"
namespace oopse {

  ChargeAtomTypesSectionParser::ChargeAtomTypesSectionParser(ForceFieldOptions& options) : options_(options) {
    setSectionName("ChargeAtomTypes");
  }

  void ChargeAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    int nTokens = tokenizer.countTokens();    
    
    if (nTokens < 2)  {
      sprintf(painCave.errMsg, "ChargeAtomTypesSectionParser 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) {
        double charge = tokenizer.nextTokenAsDouble();

        atomType->addProperty(new DoubleGenericData("Charge", charge));
        atomType->setCharge();
      } else {

        sprintf(painCave.errMsg, "ChargeAtomTypesSectionParser Error: Can not find matched AtomType at line %d\n",
                lineNo);
        painCave.isFatal = 1;
        simError();
      }
                       
    }

  }


} //end namespace oopse


Revision:	2501
Committed:	Thu Dec 8 15:38:49 2005 UTC (18 years, 7 months ago) by chuckv
File size:	3328 byte(s)
Log Message:	Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
#	User	Rev	Content
1	gezelter	2204	/*
2	tim	2097	* 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/ChargeAtomTypesSectionParser.hpp"
43			#include "UseTheForce/ForceField.hpp"
44			#include "utils/NumericConstant.hpp"
45			#include "utils/simError.h"
46			namespace oopse {
47
48	chuckv	2501	ChargeAtomTypesSectionParser::ChargeAtomTypesSectionParser(ForceFieldOptions& options) : options_(options) {
49	tim	2097	setSectionName("ChargeAtomTypes");
50	gezelter	2204	}
51	tim	2097
52	gezelter	2204	void ChargeAtomTypesSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
53	tim	2097	StringTokenizer tokenizer(line);
54			int nTokens = tokenizer.countTokens();
55
56			if (nTokens < 2) {
57	gezelter	2204	sprintf(painCave.errMsg, "ChargeAtomTypesSectionParser Error: Not enough tokens at line %d\n",
58			lineNo);
59			painCave.isFatal = 1;
60			simError();
61	tim	2097	} else {
62
63	gezelter	2204	std::string atomTypeName = tokenizer.nextToken();
64	tim	2097
65	gezelter	2204	AtomType* atomType = ff.getAtomType(atomTypeName);
66			if (atomType != NULL) {
67			double charge = tokenizer.nextTokenAsDouble();
68	tim	2097
69	gezelter	2204	atomType->addProperty(new DoubleGenericData("Charge", charge));
70			atomType->setCharge();
71			} else {
72	tim	2097
73	gezelter	2204	sprintf(painCave.errMsg, "ChargeAtomTypesSectionParser Error: Can not find matched AtomType at line %d\n",
74			lineNo);
75			painCave.isFatal = 1;
76			simError();
77			}
78	tim	2097
79			}
80
81	gezelter	2204	}
82	tim	2097
83
84			} //end namespace oopse
85
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88