src/io/StickyPowerAtomTypesSectionParser.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/StickyPowerAtomTypesSectionParser.hpp"
#include "types/AtomType.hpp"
#include "types/DirectionalAtomType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "utils/simError.h"
namespace oopse {
  
  StickyPowerAtomTypesSectionParser::StickyPowerAtomTypesSectionParser(ForceFieldOptions& options) : options_(options){
    setSectionName("StickyPowerAtomTypes");
  }
  
  void StickyPowerAtomTypesSectionParser::parseLine(ForceField& ff,
                                               const std::string& line, 
                                               int lineNo){
    StringTokenizer tokenizer(line);
    int nTokens = tokenizer.countTokens();    
    
    //in AtomTypeSection, a line at least contains 8 tokens
    //atomTypeName and 7 different sticky parameters
    if (nTokens < 8)  {
      sprintf(painCave.errMsg, 
              "StickyPowerAtomTypesSectionParser 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) {
        DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
        
        if (dAtomType != NULL) {
          StickyParam sticky; 
          sticky.w0 = tokenizer.nextTokenAsDouble();
          sticky.v0 = tokenizer.nextTokenAsDouble();
          sticky.v0p = tokenizer.nextTokenAsDouble();
          sticky.rl = tokenizer.nextTokenAsDouble();
          sticky.ru = tokenizer.nextTokenAsDouble();
          sticky.rlp = tokenizer.nextTokenAsDouble();
          sticky.rup = tokenizer.nextTokenAsDouble();   
          
          dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky));
          dAtomType->setStickyPower();
        } else {
          sprintf(painCave.errMsg, 
                  "StickyPowerAtomTypesSectionParser Error: Not enough tokens "
                  "at line %d\n",
                  lineNo);
          painCave.isFatal = 1;
          simError();            
          std::cerr << "StickyPowerAtomTypesSectionParser Warning:" 
            << std::endl;
        }
      } else {
        sprintf(painCave.errMsg, 
                "StickyPowerAtomTypesSectionParser Error: Can not find matched "
                "AtomType %s\n",
                atomTypeName.c_str());
        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:	4649 byte(s)
Log Message:	Wow thats alot o' files. Now passing forceFieldOptions to all of the parsers.
#	Content
1	/*
2	* 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/StickyPowerAtomTypesSectionParser.hpp"
43	#include "types/AtomType.hpp"
44	#include "types/DirectionalAtomType.hpp"
45	#include "UseTheForce/ForceField.hpp"
46	#include "utils/simError.h"
47	namespace oopse {
48
49	StickyPowerAtomTypesSectionParser::StickyPowerAtomTypesSectionParser(ForceFieldOptions& options) : options_(options){
50	setSectionName("StickyPowerAtomTypes");
51	}
52
53	void StickyPowerAtomTypesSectionParser::parseLine(ForceField& ff,
54	const std::string& line,
55	int lineNo){
56	StringTokenizer tokenizer(line);
57	int nTokens = tokenizer.countTokens();
58
59	//in AtomTypeSection, a line at least contains 8 tokens
60	//atomTypeName and 7 different sticky parameters
61	if (nTokens < 8) {
62	sprintf(painCave.errMsg,
63	"StickyPowerAtomTypesSectionParser Error: Not enough tokens at "
64	"line %d\n",
65	lineNo);
66	painCave.isFatal = 1;
67	simError();
68	} else {
69
70	std::string atomTypeName = tokenizer.nextToken();
71	AtomType* atomType = ff.getAtomType(atomTypeName);
72
73	if (atomType != NULL) {
74	DirectionalAtomType* dAtomType = dynamic_cast<DirectionalAtomType*>(atomType);
75
76	if (dAtomType != NULL) {
77	StickyParam sticky;
78	sticky.w0 = tokenizer.nextTokenAsDouble();
79	sticky.v0 = tokenizer.nextTokenAsDouble();
80	sticky.v0p = tokenizer.nextTokenAsDouble();
81	sticky.rl = tokenizer.nextTokenAsDouble();
82	sticky.ru = tokenizer.nextTokenAsDouble();
83	sticky.rlp = tokenizer.nextTokenAsDouble();
84	sticky.rup = tokenizer.nextTokenAsDouble();
85
86	dAtomType->addProperty(new StickyParamGenericData("Sticky", sticky));
87	dAtomType->setStickyPower();
88	} else {
89	sprintf(painCave.errMsg,
90	"StickyPowerAtomTypesSectionParser Error: Not enough tokens "
91	"at line %d\n",
92	lineNo);
93	painCave.isFatal = 1;
94	simError();
95	std::cerr << "StickyPowerAtomTypesSectionParser Warning:"
96	<< std::endl;
97	}
98	} else {
99	sprintf(painCave.errMsg,
100	"StickyPowerAtomTypesSectionParser Error: Can not find matched "
101	"AtomType %s\n",
102	atomTypeName.c_str());
103	painCave.isFatal = 1;
104	simError();
105
106	}
107
108	}
109
110	}
111
112	} //end namespace oopse
113
114
115