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:	3152
Committed:	Fri Jul 6 18:14:35 2007 UTC (18 years, 4 months ago) by chuckv
File size:	5847 byte(s)
Log Message:	Non-bonded interactions added.
#	Content
1	/*
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