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/RepulsivePowerInteractionType.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;
    stringToEnumMap_["RepulsivePower"] = RepulsivePower;

  }

  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 RepulsivePower :
      if (nTokens < 3) {
        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();
        int nRep = tokenizer.nextTokenAsInt();
        interactionType = new RepulsivePowerInteractionType(sigma, epsilon, nRep);
      }
      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:	1622
Committed:	Mon Sep 12 21:49:12 2011 UTC (13 years, 7 months ago) by gezelter
File size:	7152 byte(s)
Log Message:	Adding repulsive power potential
#	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	gezelter	1622	#include "types/RepulsivePowerInteractionType.hpp"
48	chuckv	1150	#include "types/RepulsiveMorseInteractionType.hpp"
49			#include "UseTheForce/ForceField.hpp"
50			#include "utils/simError.h"
51	gezelter	1390	namespace OpenMD {
52	chuckv	1150
53			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionsSectionParser(ForceFieldOptions& options) : options_(options){
54			setSectionName("MetalNonMetalInteractions");
55
56			stringToEnumMap_["MAW"] = MAW;
57	gezelter	1622	stringToEnumMap_["ShiftedMorse"] = ShiftedMorse;
58	chuckv	1150	stringToEnumMap_["LennardJones"] = LennardJones;
59	chuckv	1229	stringToEnumMap_["RepulsiveMorse"] = RepulsiveMorse;
60	gezelter	1622	stringToEnumMap_["RepulsivePower"] = RepulsivePower;
61	chuckv	1150
62			}
63
64			void MetalNonMetalInteractionsSectionParser::parseLine(ForceField& ff,const std::string& line, int lineNo){
65			StringTokenizer tokenizer(line);
66			NonBondedInteractionType* nbiType = NULL;
67			int nTokens = tokenizer.countTokens();
68
69			if (nTokens < 3) {
70			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
71			lineNo);
72			painCave.isFatal = 1;
73			simError();
74			}
75
76			std::string at1 = tokenizer.nextToken();
77			std::string at2 = tokenizer.nextToken();
78	chuckv	1229	std::string itype = tokenizer.nextToken();
79
80	gezelter	1238	MetalNonMetalInteractionTypeEnum nbit = getMetalNonMetalInteractionTypeEnum(itype);
81	chuckv	1150	nTokens -= 3;
82	gezelter	1238	NonBondedInteractionType* interactionType;
83	chuckv	1229
84	chuckv	1150	//switch is a nightmare to maintain
85			switch(nbit) {
86			case MAW :
87	gezelter	1238	if (nTokens < 5) {
88			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
89			lineNo);
90			painCave.isFatal = 1;
91			simError();
92			} else {
93			RealType r_e = tokenizer.nextTokenAsDouble();
94			RealType D_e = tokenizer.nextTokenAsDouble();
95			RealType beta = tokenizer.nextTokenAsDouble();
96			RealType ca1 = tokenizer.nextTokenAsDouble();
97			RealType cb1 = tokenizer.nextTokenAsDouble();
98			interactionType = new MAWInteractionType(D_e, beta, r_e, ca1, cb1);
99			}
100			break;
101
102	chuckv	1150	case ShiftedMorse :
103	gezelter	1238	if (nTokens < 3) {
104			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
105			lineNo);
106			painCave.isFatal = 1;
107			simError();
108			} else {
109			RealType r0 = tokenizer.nextTokenAsDouble();
110			RealType D0 = tokenizer.nextTokenAsDouble();
111			RealType beta0 = tokenizer.nextTokenAsDouble();
112			interactionType = new ShiftedMorseInteractionType(D0, beta0, r0);
113			}
114			break;
115	chuckv	1150
116	gezelter	1238	case RepulsiveMorse :
117			if (nTokens < 3) {
118			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
119			lineNo);
120			painCave.isFatal = 1;
121			simError();
122			} else {
123			RealType r0 = tokenizer.nextTokenAsDouble();
124			RealType D0 = tokenizer.nextTokenAsDouble();
125			RealType beta0 = tokenizer.nextTokenAsDouble();
126			interactionType = new RepulsiveMorseInteractionType(D0, beta0, r0);
127			}
128			break;
129	chuckv	1162
130	chuckv	1150	case LennardJones :
131	gezelter	1238	if (nTokens < 2) {
132			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
133			lineNo);
134			painCave.isFatal = 1;
135			simError();
136			} else {
137			RealType sigma = tokenizer.nextTokenAsDouble();
138			RealType epsilon = tokenizer.nextTokenAsDouble();
139			interactionType = new LennardJonesInteractionType(sigma, epsilon);
140			}
141			break;
142	chuckv	1150
143	gezelter	1622	case RepulsivePower :
144			if (nTokens < 3) {
145			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Not enough tokens at line %d\n",
146			lineNo);
147			painCave.isFatal = 1;
148			simError();
149			} else {
150			RealType sigma = tokenizer.nextTokenAsDouble();
151			RealType epsilon = tokenizer.nextTokenAsDouble();
152			int nRep = tokenizer.nextTokenAsInt();
153			interactionType = new RepulsivePowerInteractionType(sigma, epsilon, nRep);
154			}
155			break;
156
157	chuckv	1150	case Unknown :
158			default:
159			sprintf(painCave.errMsg, "MetalNonMetalInteractionsSectionParser Error: Unknown Interaction Type at line %d\n",
160			lineNo);
161			painCave.isFatal = 1;
162			simError();
163
164			break;
165
166			}
167
168			if (interactionType != NULL) {
169			ff.addNonBondedInteractionType(at1, at2, interactionType);
170			}
171
172			}
173
174			MetalNonMetalInteractionsSectionParser::MetalNonMetalInteractionTypeEnum MetalNonMetalInteractionsSectionParser::getMetalNonMetalInteractionTypeEnum(const std::string& str) {
175			std::map<std::string, MetalNonMetalInteractionTypeEnum>::iterator i;
176			i = stringToEnumMap_.find(str);
177
178			return i == stringToEnumMap_.end() ? Unknown : i->second;
179			}
180
181	gezelter	1390	} //end namespace OpenMD
182	chuckv	1150