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"] = RepulsiveMorse;

  }

  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();
    std::string itype = tokenizer.nextToken();

    MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
    nTokens -= 3;
    NonBondedInteractionType* interactionType;
        
    //switch is a nightmare to maintain
    switch(nbit) {
    case MAW :
      if (nTokens < 5) {
        sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
                lineNo);
        painCave.isFatal = 1;
        simError();
      } else {
        RealType r_e = tokenizer.nextTokenAsDouble();
        RealType D_e = tokenizer.nextTokenAsDouble();
        RealType beta = tokenizer.nextTokenAsDouble();
        RealType ca1 = tokenizer.nextTokenAsDouble();
        RealType cb1 = tokenizer.nextTokenAsDouble();
        interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1);
      }
      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 RepulsiveMorse :
      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 RepulsiveMorseInteractionType(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);
        std::cerr << "Interaction sigma, epsilon: " << sigma << "\t" << epsilon <<std::endl;
      }
      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:	3407
Committed:	Thu Jun 5 15:53:59 2008 UTC (16 years, 10 months ago) by chuckv
File size:	6606 byte(s)
Log Message:	Fixed typo in LJinteraction types. LJ-metal appears to work now.
#	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"] = RepulsiveMorse;
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	std::string itype = tokenizer.nextToken();
77
78	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
79	nTokens -= 3;
80	NonBondedInteractionType* interactionType;
81
82	//switch is a nightmare to maintain
83	switch(nbit) {
84	case MAW :
85	if (nTokens < 5) {
86	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
87	lineNo);
88	painCave.isFatal = 1;
89	simError();
90	} else {
91	RealType r_e = tokenizer.nextTokenAsDouble();
92	RealType D_e = tokenizer.nextTokenAsDouble();
93	RealType beta = tokenizer.nextTokenAsDouble();
94	RealType ca1 = tokenizer.nextTokenAsDouble();
95	RealType cb1 = tokenizer.nextTokenAsDouble();
96	interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1);
97	}
98	break;
99
100	case ShiftedMorse :
101	if (nTokens < 3) {
102	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
103	lineNo);
104	painCave.isFatal = 1;
105	simError();
106	} else {
107	RealType r0 = tokenizer.nextTokenAsDouble();
108	RealType D0 = tokenizer.nextTokenAsDouble();
109	RealType beta0 = tokenizer.nextTokenAsDouble();
110	interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
111	}
112	break;
113
114	case RepulsiveMorse :
115	if (nTokens < 3) {
116	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
117	lineNo);
118	painCave.isFatal = 1;
119	simError();
120	} else {
121	RealType r0 = tokenizer.nextTokenAsDouble();
122	RealType D0 = tokenizer.nextTokenAsDouble();
123	RealType beta0 = tokenizer.nextTokenAsDouble();
124	interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
125	}
126	break;
127
128	case LennardJones :
129	if (nTokens < 2) {
130	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
131	lineNo);
132	painCave.isFatal = 1;
133	simError();
134	} else {
135	RealType sigma = tokenizer.nextTokenAsDouble();
136	RealType epsilon = tokenizer.nextTokenAsDouble();
137	interactionType = new LennardJonesInteractionType(sigma, epsilon);
138	std::cerr << "Interaction sigma, epsilon: " << sigma << "\t" << epsilon <<std::endl;
139	}
140	break;
141
142	case Unknown :
143	default:
144	sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
145	lineNo);
146	painCave.isFatal = 1;
147	simError();
148
149	break;
150
151	}
152
153	if (interactionType != NULL) {
154	ff.addNonBondedInteractionType(at1, at2, interactionType);
155	}
156
157	}
158
159	MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionTypeEnum MetalNonMetalInteractionsSectionParser::getMetalNonMetalInteractionTypeEnum(const std::string& str) {
160	std::map<std::string, MetalNonMetalInteractionTypeEnum>::iterator i;
161	i = stringToEnumMap_.find(str);
162
163	return i == stringToEnumMap_.end() ? Unknown : i->second;
164	}
165
166	} //end namespace oopse
167