src/UseTheForce/DUFF.cpp

/*
 * Copyright (c) 2005 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/DUFF.hpp"
#include "UseTheForce/DarkSide/lj_interface.h"
#include "UseTheForce/DarkSide/sticky_interface.h"
#include "UseTheForce/DarkSide/gb_interface.h"
#include "UseTheForce/ForceFieldFactory.hpp"
#include "io/BaseAtomTypesSectionParser.hpp"
#include "io/DirectionalAtomTypesSectionParser.hpp"
#include "io/AtomTypesSectionParser.hpp"
#include "io/BaseAtomTypesSectionParser.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/OptionSectionParser.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"

namespace OpenMD {
    
  DUFF::DUFF(){

    //set default force field filename
    setForceFieldFileName("DUFF2.frc");

    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 TorsionTypesSectionParser(forceFieldOptions_));
    
  }

  void DUFF::parse(const std::string& filename) {
    ifstrstream* ffStream;
    bool hasGBtypes;

    ffStream = openForceFieldFile(filename);

    spMan_.parse(*ffStream, *this);

    ForceField::AtomTypeContainer::MapTypeIterator i;
    AtomType* at;

    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();
    }

    hasGBtypes = false;
    for (at = atomTypeCont_.beginType(i); at != NULL; 
         at = atomTypeCont_.nextType(i)) {
      if (at->isGayBerne()) 
        hasGBtypes = true;
    }
    
    int isError = 0;

    if (hasGBtypes) {
      completeGBFF(&isError);
    }

    delete ffStream;
    
  }

  DUFF::~DUFF(){
    destroyLJTypes();
    destroyStickyTypes();
    destroyGayBerneTypes();
  }
} //end namespace OpenMD
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path:	*trunk/src/UseTheForce/DUFF.cpp*
File size:	5392 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	246	/*
2			* Copyright (c) 2005 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	gezelter	246	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	246	* 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	gezelter	246	*/
41	gezelter	2
42
43	gezelter	246	#include "UseTheForce/DUFF.hpp"
44	gezelter	141	#include "UseTheForce/DarkSide/lj_interface.h"
45	chuckv	124	#include "UseTheForce/DarkSide/sticky_interface.h"
46	kdaily	668	#include "UseTheForce/DarkSide/gb_interface.h"
47	gezelter	246	#include "UseTheForce/ForceFieldFactory.hpp"
48	gezelter	1269	#include "io/BaseAtomTypesSectionParser.hpp"
49	gezelter	246	#include "io/DirectionalAtomTypesSectionParser.hpp"
50			#include "io/AtomTypesSectionParser.hpp"
51	cli2	1275	#include "io/BaseAtomTypesSectionParser.hpp"
52	gezelter	246	#include "io/LennardJonesAtomTypesSectionParser.hpp"
53	tim	413	#include "io/ChargeAtomTypesSectionParser.hpp"
54			#include "io/MultipoleAtomTypesSectionParser.hpp"
55	gezelter	246	#include "io/StickyAtomTypesSectionParser.hpp"
56	chrisfen	523	#include "io/StickyPowerAtomTypesSectionParser.hpp"
57	chrisfen	532	#include "io/GayBerneAtomTypesSectionParser.hpp"
58	gezelter	246	#include "io/BondTypesSectionParser.hpp"
59			#include "io/BendTypesSectionParser.hpp"
60			#include "io/TorsionTypesSectionParser.hpp"
61	tim	749	#include "io/OptionSectionParser.hpp"
62	gezelter	246	#include "UseTheForce/ForceFieldCreator.hpp"
63	gezelter	2
64	gezelter	1390	namespace OpenMD {
65	gezelter	2
66	gezelter	507	DUFF::DUFF(){
67	gezelter	2
68	gezelter	246	//set default force field filename
69			setForceFieldFileName("DUFF2.frc");
70	gezelter	2
71	tim	749	spMan_.push_back(new OptionSectionParser(forceFieldOptions_));
72	gezelter	1269	spMan_.push_back(new BaseAtomTypesSectionParser());
73	gezelter	246	spMan_.push_back(new AtomTypesSectionParser());
74	gezelter	1282	spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_));
75	chuckv	801	spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_));
76	chuckv	802	spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_));
77			spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_));
78			spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_));
79			spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_));
80			spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_));
81			spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_));
82			spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_));
83			spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_));
84	gezelter	2
85	gezelter	507	}
86	gezelter	2
87	gezelter	507	void DUFF::parse(const std::string& filename) {
88	gezelter	246	ifstrstream* ffStream;
89	gezelter	981	bool hasGBtypes;
90
91	gezelter	246	ffStream = openForceFieldFile(filename);
92	gezelter	2
93	gezelter	246	spMan_.parse(ffStream, this);
94	gezelter	2
95	gezelter	246	ForceField::AtomTypeContainer::MapTypeIterator i;
96			AtomType* at;
97	gezelter	2
98	chrisfen	523	for (at = atomTypeCont_.beginType(i); at != NULL;
99			at = atomTypeCont_.nextType(i)) {
100	gezelter	1280	// useBase sets the responsibilities, and these have to be done
101			// after the atomTypes and Base types have all been scanned:
102
103			std::vector<AtomType*> ayb = at->allYourBase();
104			if (ayb.size() > 1) {
105			for (int j = ayb.size()-1; j > 0; j--) {
106
107			ayb[j-1]->useBase(ayb[j]);
108
109			}
110			}
111	gezelter	507	at->makeFortranAtomType();
112	gezelter	2	}
113
114	chrisfen	523	for (at = atomTypeCont_.beginType(i); at != NULL;
115			at = atomTypeCont_.nextType(i)) {
116	gezelter	507	at->complete();
117	gezelter	2	}
118	tim	425
119	gezelter	981	hasGBtypes = false;
120			for (at = atomTypeCont_.beginType(i); at != NULL;
121			at = atomTypeCont_.nextType(i)) {
122			if (at->isGayBerne())
123			hasGBtypes = true;
124			}
125
126	kdaily	668	int isError = 0;
127
128	gezelter	981	if (hasGBtypes) {
129			completeGBFF(&isError);
130			}
131
132	tim	425	delete ffStream;
133	gezelter	2
134	gezelter	507	}
135	gezelter	2
136	gezelter	507	DUFF::~DUFF(){
137			destroyLJTypes();
138			destroyStickyTypes();
139	kdaily	668	destroyGayBerneTypes();
140	gezelter	507	}
141	gezelter	1390	} //end namespace OpenMD