src/UseTheForce/MnM_FF.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 "UseTheForce/MnM_FF.hpp"
#include "UseTheForce/ForceFieldFactory.hpp"
#include "io/DirectionalAtomTypesSectionParser.hpp"
#include "io/BaseAtomTypesSectionParser.hpp"
#include "io/AtomTypesSectionParser.hpp"
#include "io/LennardJonesAtomTypesSectionParser.hpp"
#include "io/ChargeAtomTypesSectionParser.hpp"
#include "io/MultipoleAtomTypesSectionParser.hpp"
#include "io/StickyAtomTypesSectionParser.hpp"
#include "io/StickyPowerAtomTypesSectionParser.hpp"
#include "io/GayBerneAtomTypesSectionParser.hpp"
#include "io/BondTypesSectionParser.hpp"
#include "io/BendTypesSectionParser.hpp"
#include "io/TorsionTypesSectionParser.hpp"
#include "io/MetalNonMetalInteractionsSectionParser.hpp"
#include "io/EAMAtomTypesSectionParser.hpp"
#include "io/SCAtomTypesSectionParser.hpp"
#include "io/OptionSectionParser.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"


namespace OpenMD {
   
  MnM_FF::MnM_FF() {    
    
    //set default force field filename
    setForceFieldFileName("MnM.frc");
    
    //The order of adding section parsers is important.
    //OptionSectionParser must come first to set options for other parsers
    //DirectionalAtomTypesSectionParser should be added before
    //AtomTypesSectionParser, and these two section parsers will actually
    //create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
    //DirectionalAtomTypesSectionParser will create DirectionalAtomType, which
    //is a subclass of AtomType and should come first). Other AtomTypes Section
    //Parser will not create the "real" AtomType, they only add and set some
    //attribute of the AtomType. Thus their order are not important.
    //AtomTypesSectionParser should be added before other atom type section
    //parsers. Make sure they are added after DirectionalAtomTypesSectionParser
    //and AtomTypesSectionParser. The order of BondTypesSectionParser,
    //BendTypesSectionParser and TorsionTypesSectionParser are not important.
    spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
    spMan_.push_back(new BaseAtomTypesSectionParser());
    spMan_.push_back(new AtomTypesSectionParser());
    spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new MetalNonMetalInteractionsSectionParser(forceFieldOptions_));
    spMan_.push_back(new SCAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new EAMAtomTypesSectionParser(forceFieldOptions_));
    spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
    
  }
  
  void MnM_FF::parse(const std::string& filename) {
    ifstrstream* ffStream;
        
    ffStream = openForceFieldFile(filename);
    
    spMan_.parse(*ffStream, *this);
    
    ForceField::AtomTypeContainer::MapTypeIterator i;
    AtomType* at;
    ForceField::AtomTypeContainer::MapTypeIterator j;
    AtomType* at2;
    ForceField::NonBondedInteractionTypeContainer::MapTypeIterator k;
    NonBondedInteractionType* nbit;
    
    for (at = atomTypeCont_.beginType(i); at != NULL;
         at = atomTypeCont_.nextType(i)) {
      // useBase sets the responsibilities, and these have to be done 
      // after the atomTypes and Base types have all been scanned:

      std::vector<AtomType*> ayb = at->allYourBase();      
      if (ayb.size() > 1) {
        for (int j = ayb.size()-1; j > 0; j--) {
          
          ayb[j-1]->useBase(ayb[j]);

        }
      }
      at->makeFortranAtomType();
    }
    
    for (at = atomTypeCont_.beginType(i); at != NULL;
         at = atomTypeCont_.nextType(i)) {
      at->complete();
    }
    
    hasSCtypes_ = false;
    for (at = atomTypeCont_.beginType(i); at != NULL;
         at = atomTypeCont_.nextType(i)) {
      if (at->isSC())
        hasSCtypes_ = true;
    }
    
    hasEAMtypes_ = false;
    for (at = atomTypeCont_.beginType(i); at != NULL;
         at = atomTypeCont_.nextType(i)) {
      if (at->isEAM())
        hasEAMtypes_ = true;
    }
    
    if (hasEAMtypes_ && hasSCtypes_) {
      sprintf(painCave.errMsg,
              "MnM_FF forcefield cannot use both EAM and Sutton-Chen at the same time\n");
      painCave.severity = OPENMD_ERROR;
      painCave.isFatal = 1;
      simError();
    }
    
    /* to handle metal-nonmetal interactions, first we loop over
       all atom types: */ 
    
    for (at = atomTypeCont_.beginType(i); at != NULL;
         at = atomTypeCont_.nextType(i)) {
      
      /* if we find a metallic atom, we need to compare against
         all other atom types */ 
      
      if (at->isEAM() || at->isSC()) {
        
        /* loop over all other atom types */
        for (at2 = atomTypeCont_.beginType(j); at2 != NULL;
             at2 = atomTypeCont_.nextType(j)) {
          
          /* if the other partner is not a metallic type, we need to
             look for explicit non-bonded interactions */
          if (!at2->isEAM() && !at2->isSC()) {
          
            /* get the name and ident of the metallic atom type */
            std::string at1s = at->getName();
            int atid1 = at->getIdent();
          
            /* get the name and ident of the nonmetallic atom type */
            std::string at2s = at2->getName();
            int atid2 = at2->getIdent();
          
            /* look for a match in the non-bonded interactions parsed
               from the force field file */ 
            nbit = getNonBondedInteractionType(at1s, at2s);
          
            /* if we found a match (even a partial match), punt to the
               interaction to poke our info down to fortran. */
            if (nbit != NULL)   nbit->tellFortran(atid1, atid2);
          }                     
        }
      }
    }
  
    delete ffStream;
  
  }
  
  
  RealType MnM_FF::getRcutFromAtomType(AtomType* at) {
    RealType rcut = 0.0;
    if (at->isEAM()) {
      GenericData* data = at->getPropertyByName("EAM");
      if (data != NULL) {
        EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
        
        if (eamData != NULL) {
          
          EAMParam& eamParam = eamData->getData();
          rcut =  eamParam.rcut;
        }
        else {
          sprintf(painCave.errMsg,
                  "Can not cast GenericData to EAMParam\n");
          painCave.severity = OPENMD_ERROR;
          painCave.isFatal = 1;
          simError();
        }
      }
      else {
        sprintf(painCave.errMsg, "Can not find EAM Parameters\n");
        painCave.severity = OPENMD_ERROR;
        painCave.isFatal = 1;
        simError();
      }
    }
    else {
      rcut = ForceField::getRcutFromAtomType(at);
    }
    
    return rcut;
  }
} //end namespace OpenMD

Revision:	1489
Committed:	Tue Aug 10 18:34:59 2010 UTC (14 years, 8 months ago) by gezelter
File size:	9357 byte(s)
Log Message:	Migrating Sutton-Chen from Fortran over to C++
#	User	Rev	Content
1	chuckv	1152	/*
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	1152	* 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	1152	* 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	1152	*/
41
42
43			#include "UseTheForce/MnM_FF.hpp"
44			#include "UseTheForce/ForceFieldFactory.hpp"
45			#include "io/DirectionalAtomTypesSectionParser.hpp"
46	gezelter	1280	#include "io/BaseAtomTypesSectionParser.hpp"
47	chuckv	1152	#include "io/AtomTypesSectionParser.hpp"
48			#include "io/LennardJonesAtomTypesSectionParser.hpp"
49			#include "io/ChargeAtomTypesSectionParser.hpp"
50			#include "io/MultipoleAtomTypesSectionParser.hpp"
51			#include "io/StickyAtomTypesSectionParser.hpp"
52			#include "io/StickyPowerAtomTypesSectionParser.hpp"
53			#include "io/GayBerneAtomTypesSectionParser.hpp"
54			#include "io/BondTypesSectionParser.hpp"
55			#include "io/BendTypesSectionParser.hpp"
56			#include "io/TorsionTypesSectionParser.hpp"
57			#include "io/MetalNonMetalInteractionsSectionParser.hpp"
58			#include "io/EAMAtomTypesSectionParser.hpp"
59			#include "io/SCAtomTypesSectionParser.hpp"
60			#include "io/OptionSectionParser.hpp"
61			#include "UseTheForce/ForceFieldCreator.hpp"
62
63
64	gezelter	1390	namespace OpenMD {
65	gezelter	1238
66			MnM_FF::MnM_FF() {
67
68			//set default force field filename
69			setForceFieldFileName("MnM.frc");
70
71			//The order of adding section parsers is important.
72			//OptionSectionParser must come first to set options for other parsers
73			//DirectionalAtomTypesSectionParser should be added before
74			//AtomTypesSectionParser, and these two section parsers will actually
75			//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
76			//DirectionalAtomTypesSectionParser will create DirectionalAtomType, which
77			//is a subclass of AtomType and should come first). Other AtomTypes Section
78			//Parser will not create the "real" AtomType, they only add and set some
79			//attribute of the AtomType. Thus their order are not important.
80			//AtomTypesSectionParser should be added before other atom type section
81			//parsers. Make sure they are added after DirectionalAtomTypesSectionParser
82			//and AtomTypesSectionParser. The order of BondTypesSectionParser,
83			//BendTypesSectionParser and TorsionTypesSectionParser are not important.
84			spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
85	gezelter	1280	spMan_.push_back(new BaseAtomTypesSectionParser());
86	gezelter	1282	spMan_.push_back(new AtomTypesSectionParser());
87	gezelter	1238	spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
88			spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
89			spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
90			spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
91			spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
92			spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
93			spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
94			spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
95			spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
96			spMan_.push_back(new MetalNonMetalInteractionsSectionParser(forceFieldOptions_));
97			spMan_.push_back(new SCAtomTypesSectionParser(forceFieldOptions_));
98			spMan_.push_back(new EAMAtomTypesSectionParser(forceFieldOptions_));
99			spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
100
101	chuckv	1162	}
102
103	gezelter	1238	void MnM_FF::parse(const std::string& filename) {
104			ifstrstream* ffStream;
105
106			ffStream = openForceFieldFile(filename);
107	chuckv	1152
108	gezelter	1238	spMan_.parse(ffStream, this);
109	chuckv	1162
110	gezelter	1238	ForceField::AtomTypeContainer::MapTypeIterator i;
111			AtomType* at;
112			ForceField::AtomTypeContainer::MapTypeIterator j;
113			AtomType* at2;
114			ForceField::NonBondedInteractionTypeContainer::MapTypeIterator k;
115			NonBondedInteractionType* nbit;
116
117			for (at = atomTypeCont_.beginType(i); at != NULL;
118			at = atomTypeCont_.nextType(i)) {
119	gezelter	1280	// useBase sets the responsibilities, and these have to be done
120			// after the atomTypes and Base types have all been scanned:
121
122			std::vector<AtomType*> ayb = at->allYourBase();
123			if (ayb.size() > 1) {
124			for (int j = ayb.size()-1; j > 0; j--) {
125
126			ayb[j-1]->useBase(ayb[j]);
127
128			}
129			}
130	gezelter	1238	at->makeFortranAtomType();
131			}
132
133			for (at = atomTypeCont_.beginType(i); at != NULL;
134			at = atomTypeCont_.nextType(i)) {
135			at->complete();
136			}
137
138			hasSCtypes_ = false;
139			for (at = atomTypeCont_.beginType(i); at != NULL;
140			at = atomTypeCont_.nextType(i)) {
141			if (at->isSC())
142			hasSCtypes_ = true;
143			}
144
145			hasEAMtypes_ = false;
146			for (at = atomTypeCont_.beginType(i); at != NULL;
147			at = atomTypeCont_.nextType(i)) {
148			if (at->isEAM())
149			hasEAMtypes_ = true;
150			}
151
152			if (hasEAMtypes_ && hasSCtypes_) {
153			sprintf(painCave.errMsg,
154			"MnM_FF forcefield cannot use both EAM and Sutton-Chen at the same time\n");
155	gezelter	1390	painCave.severity = OPENMD_ERROR;
156	gezelter	1238	painCave.isFatal = 1;
157			simError();
158			}
159
160			/* to handle metal-nonmetal interactions, first we loop over
161			all atom types: */
162
163			for (at = atomTypeCont_.beginType(i); at != NULL;
164			at = atomTypeCont_.nextType(i)) {
165	chuckv	1162
166	gezelter	1238	/* if we find a metallic atom, we need to compare against
167			all other atom types */
168
169			if (at->isEAM() \|\| at->isSC()) {
170
171			/* loop over all other atom types */
172			for (at2 = atomTypeCont_.beginType(j); at2 != NULL;
173			at2 = atomTypeCont_.nextType(j)) {
174
175			/* if the other partner is not a metallic type, we need to
176			look for explicit non-bonded interactions */
177			if (!at2->isEAM() && !at2->isSC()) {
178	chuckv	1162
179	gezelter	1238	/* get the name and ident of the metallic atom type */
180			std::string at1s = at->getName();
181			int atid1 = at->getIdent();
182	chuckv	1162
183	gezelter	1238	/* get the name and ident of the nonmetallic atom type */
184			std::string at2s = at2->getName();
185			int atid2 = at2->getIdent();
186	chuckv	1162
187	gezelter	1238	/* look for a match in the non-bonded interactions parsed
188			from the force field file */
189			nbit = getNonBondedInteractionType(at1s, at2s);
190	chuckv	1252
191	gezelter	1238	/* if we found a match (even a partial match), punt to the
192			interaction to poke our info down to fortran. */
193			if (nbit != NULL) nbit->tellFortran(atid1, atid2);
194			}
195			}
196	chuckv	1162	}
197	chuckv	1152	}
198	gezelter	1238
199			delete ffStream;
200
201	chuckv	1152	}
202	chuckv	1162
203
204	gezelter	1238	RealType MnM_FF::getRcutFromAtomType(AtomType* at) {
205			RealType rcut = 0.0;
206			if (at->isEAM()) {
207			GenericData* data = at->getPropertyByName("EAM");
208			if (data != NULL) {
209			EAMParamGenericData* eamData = dynamic_cast<EAMParamGenericData*>(data);
210
211			if (eamData != NULL) {
212
213			EAMParam& eamParam = eamData->getData();
214			rcut = eamParam.rcut;
215			}
216			else {
217			sprintf(painCave.errMsg,
218			"Can not cast GenericData to EAMParam\n");
219	gezelter	1390	painCave.severity = OPENMD_ERROR;
220	gezelter	1238	painCave.isFatal = 1;
221			simError();
222			}
223			}
224			else {
225			sprintf(painCave.errMsg, "Can not find EAM Parameters\n");
226	gezelter	1390	painCave.severity = OPENMD_ERROR;
227	gezelter	1238	painCave.isFatal = 1;
228			simError();
229			}
230			}
231			else {
232			rcut = ForceField::getRcutFromAtomType(at);
233			}
234
235			return rcut;
236			}
237	gezelter	1390	} //end namespace OpenMD
238	chuckv	1162