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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#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 OpenMD {

  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);
      }
      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 OpenMD

Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
File size:	6556 byte(s)
Log Message:	Adding property set to svn entries
#	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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	chuckv	1150	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	chuckv	1150	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	chuckv	1150	*/
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	gezelter	1390	namespace OpenMD {
51	chuckv	1150
52			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
53			setSectionName("MetalNonMetalInteractions");
54
55			stringToEnumMap_["MAW"] = MAW;
56			stringToEnumMap_["ShiftedMorse"] = ShiftedMorse;
57			stringToEnumMap_["LennardJones"] = LennardJones;
58	chuckv	1229	stringToEnumMap_["RepulsiveMorse"] = RepulsiveMorse;
59	chuckv	1150
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	chuckv	1229	std::string itype = tokenizer.nextToken();
77
78	gezelter	1238	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
79	chuckv	1150	nTokens -= 3;
80	gezelter	1238	NonBondedInteractionType* interactionType;
81	chuckv	1229
82	chuckv	1150	//switch is a nightmare to maintain
83			switch(nbit) {
84			case MAW :
85	gezelter	1238	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	chuckv	1150	case ShiftedMorse :
101	gezelter	1238	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	chuckv	1150
114	gezelter	1238	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	chuckv	1162
128	chuckv	1150	case LennardJones :
129	gezelter	1238	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			}
139			break;
140	chuckv	1150
141			case Unknown :
142			default:
143			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
144			lineNo);
145			painCave.isFatal = 1;
146			simError();
147
148			break;
149
150			}
151
152			if (interactionType != NULL) {
153			ff.addNonBondedInteractionType(at1, at2, interactionType);
154			}
155
156			}
157
158			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionTypeEnum MetalNonMetalInteractionsSectionParser::getMetalNonMetalInteractionTypeEnum(const std::string& str) {
159			std::map<std::string, MetalNonMetalInteractionTypeEnum>::iterator i;
160			i = stringToEnumMap_.find(str);
161
162			return i == stringToEnumMap_.end() ? Unknown : i->second;
163			}
164
165	gezelter	1390	} //end namespace OpenMD
166	chuckv	1150