src/io/MetalNonMetalInteractionsSectionParser.cpp

/*
 * Copyright (c) 2007 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/MetalNonMetalInteractionsSectionParser.hpp"
#include "types/AtomType.hpp"
#include "types/ShiftedMorseInteractionType.hpp"
#include "types/MAWInteractionType.hpp"
#include "types/LennardJonesInteractionType.hpp"
#include "types/RepulsiveMorseInteractionType.hpp"
#include "UseTheForce/ForceField.hpp"
#include "utils/simError.h"
namespace oopse {

  MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
    setSectionName("MetalNonMetalInteractions");

    stringToEnumMap_["MAW"] =  MAW;                
    stringToEnumMap_["ShiftedMorse"] =  ShiftedMorse;                                
    stringToEnumMap_["LennardJones"] = LennardJones;
    stringToEnumMap_["RepulsiveMorse"] = LennardJones;

  }

  void MetalNonMetalInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
    StringTokenizer tokenizer(line);
    NonBondedInteractionType* nbiType = NULL;
    int nTokens = tokenizer.countTokens();

    if (nTokens < 3) {
      sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
              lineNo);
      painCave.isFatal = 1;
      simError();
    }
    
    std::string at1 = tokenizer.nextToken();
    std::string at2 = tokenizer.nextToken();
        MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(tokenizer.nextToken());
    nTokens -= 3;
                NonBondedInteractionType* interactionType;
                
    //switch is a nightmare to maintain
    switch(nbit) {
    case MAW :
                if (nTokens < 6) {
                        sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
                                lineNo);
                        painCave.isFatal = 1;
                        simError();
                } else {
                        RealType r0 = tokenizer.nextTokenAsDouble();
                        RealType D0 = tokenizer.nextTokenAsDouble();
                        RealType beta0 = tokenizer.nextTokenAsDouble();
                        RealType betaH = tokenizer.nextTokenAsDouble();
                        RealType gamma = tokenizer.nextTokenAsDouble();
                        RealType alpha = tokenizer.nextTokenAsDouble();                 
      interactionType = new MAWInteractionType(D0, beta0, r0, betaH, gamma, alpha);
                }
                break;
            
    case ShiftedMorse :
                if (nTokens < 3) {
                        sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
                                lineNo);
                        painCave.isFatal = 1;
                        simError();
                } else {
                        RealType r0 = tokenizer.nextTokenAsDouble();
                        RealType D0 = tokenizer.nextTokenAsDouble();
                        RealType beta0 = tokenizer.nextTokenAsDouble();
      interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
                }
                break;

    case LennardJones :
                if (nTokens < 2) {
                        sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
                                lineNo);
                        painCave.isFatal = 1;
                        simError();
                } else {
                        RealType sigma = tokenizer.nextTokenAsDouble();
                        RealType epsilon = tokenizer.nextTokenAsDouble();
      interactionType = new LennardJonesInteractionType(sigma, epsilon);
                }
                break;

    case Unknown :
    default:
      sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
              lineNo);
      painCave.isFatal = 1;
      simError();

      break;
            
    }

    if (interactionType != NULL) {
      ff.addNonBondedInteractionType(at1, at2, interactionType);
    }

  }

  MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionTypeEnum MetalNonMetalInteractionsSectionParser::getMetalNonMetalInteractionTypeEnum(const std::string& str) {
    std::map<std::string, MetalNonMetalInteractionTypeEnum>::iterator i;
    i = stringToEnumMap_.find(str);

    return i == stringToEnumMap_.end() ? Unknown : i->second;
  }

} //end namespace oopse

Revision:	1150
Committed:	Fri Jul 6 18:14:35 2007 UTC (17 years, 9 months ago) by chuckv
File size:	5847 byte(s)
Log Message:	Non-bonded interactions added.
#	User	Rev	Content
1	chuckv	1150	/*
2			* Copyright (c) 2007 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/MetalNonMetalInteractionsSectionParser.hpp"
43			#include "types/AtomType.hpp"
44			#include "types/ShiftedMorseInteractionType.hpp"
45			#include "types/MAWInteractionType.hpp"
46			#include "types/LennardJonesInteractionType.hpp"
47			#include "types/RepulsiveMorseInteractionType.hpp"
48			#include "UseTheForce/ForceField.hpp"
49			#include "utils/simError.h"
50			namespace oopse {
51
52			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
53			setSectionName("MetalNonMetalInteractions");
54
55			stringToEnumMap_["MAW"] = MAW;
56			stringToEnumMap_["ShiftedMorse"] = ShiftedMorse;
57			stringToEnumMap_["LennardJones"] = LennardJones;
58			stringToEnumMap_["RepulsiveMorse"] = LennardJones;
59
60			}
61
62			void MetalNonMetalInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
63			StringTokenizer tokenizer(line);
64			NonBondedInteractionType* nbiType = NULL;
65			int nTokens = tokenizer.countTokens();
66
67			if (nTokens < 3) {
68			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
69			lineNo);
70			painCave.isFatal = 1;
71			simError();
72			}
73
74			std::string at1 = tokenizer.nextToken();
75			std::string at2 = tokenizer.nextToken();
76			MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(tokenizer.nextToken());
77			nTokens -= 3;
78			NonBondedInteractionType* interactionType;
79
80			//switch is a nightmare to maintain
81			switch(nbit) {
82			case MAW :
83			if (nTokens < 6) {
84			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
85			lineNo);
86			painCave.isFatal = 1;
87			simError();
88			} else {
89			RealType r0 = tokenizer.nextTokenAsDouble();
90			RealType D0 = tokenizer.nextTokenAsDouble();
91			RealType beta0 = tokenizer.nextTokenAsDouble();
92			RealType betaH = tokenizer.nextTokenAsDouble();
93			RealType gamma = tokenizer.nextTokenAsDouble();
94			RealType alpha = tokenizer.nextTokenAsDouble();
95			interactionType = new MAWInteractionType(D0, beta0, r0, betaH, gamma, alpha);
96			}
97			break;
98
99			case ShiftedMorse :
100			if (nTokens < 3) {
101			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
102			lineNo);
103			painCave.isFatal = 1;
104			simError();
105			} else {
106			RealType r0 = tokenizer.nextTokenAsDouble();
107			RealType D0 = tokenizer.nextTokenAsDouble();
108			RealType beta0 = tokenizer.nextTokenAsDouble();
109			interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
110			}
111			break;
112
113			case LennardJones :
114			if (nTokens < 2) {
115			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
116			lineNo);
117			painCave.isFatal = 1;
118			simError();
119			} else {
120			RealType sigma = tokenizer.nextTokenAsDouble();
121			RealType epsilon = tokenizer.nextTokenAsDouble();
122			interactionType = new LennardJonesInteractionType(sigma, epsilon);
123			}
124			break;
125
126			case Unknown :
127			default:
128			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
129			lineNo);
130			painCave.isFatal = 1;
131			simError();
132
133			break;
134
135			}
136
137			if (interactionType != NULL) {
138			ff.addNonBondedInteractionType(at1, at2, interactionType);
139			}
140
141			}
142
143			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionTypeEnum MetalNonMetalInteractionsSectionParser::getMetalNonMetalInteractionTypeEnum(const std::string& str) {
144			std::map<std::string, MetalNonMetalInteractionTypeEnum>::iterator i;
145			i = stringToEnumMap_.find(str);
146
147			return i == stringToEnumMap_.end() ? Unknown : i->second;
148			}
149
150			} //end namespace oopse
151