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. 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 "UseTheForce/DUFF.hpp"
#include "UseTheForce/DarkSide/lj_interface.h"
#include "UseTheForce/DarkSide/sticky_interface.h"
#include "UseTheForce/ForceFieldFactory.hpp"
#include "io/DirectionalAtomTypesSectionParser.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/BondTypesSectionParser.hpp"
#include "io/BendTypesSectionParser.hpp"
#include "io/TorsionTypesSectionParser.hpp"
#include "UseTheForce/ForceFieldCreator.hpp"

namespace oopse {
    
  DUFF::DUFF(){

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

    //The order of adding section parsers is important.
    //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 DirectionalAtomTypesSectionParser());
    spMan_.push_back(new AtomTypesSectionParser());
    spMan_.push_back(new LennardJonesAtomTypesSectionParser());
    spMan_.push_back(new ChargeAtomTypesSectionParser());
    spMan_.push_back(new MultipoleAtomTypesSectionParser());
    spMan_.push_back(new StickyAtomTypesSectionParser());
    spMan_.push_back(new StickyPowerAtomTypesSectionParser());
    spMan_.push_back(new BondTypesSectionParser());
    spMan_.push_back(new BendTypesSectionParser());
    spMan_.push_back(new TorsionTypesSectionParser());
    
  }

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

    spMan_.parse(*ffStream, *this);

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

    for (at = atomTypeCont_.beginType(i); at != NULL; 
         at = atomTypeCont_.nextType(i)) {
      at->makeFortranAtomType();
    }

    for (at = atomTypeCont_.beginType(i); at != NULL; 
         at = atomTypeCont_.nextType(i)) {
      at->complete();
    }

    delete ffStream;
    
  }

  DUFF::~DUFF(){
    destroyLJTypes();
    destroyStickyTypes();
  }
} //end namespace oopse
Revision:	2220
Committed:	Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	4987 byte(s)
Log Message:	OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
#	User	Rev	Content
1	gezelter	1930	/*
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			* 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	gezelter	1490
42
43	gezelter	1930	#include "UseTheForce/DUFF.hpp"
44	gezelter	1634	#include "UseTheForce/DarkSide/lj_interface.h"
45	chuckv	1617	#include "UseTheForce/DarkSide/sticky_interface.h"
46	gezelter	1930	#include "UseTheForce/ForceFieldFactory.hpp"
47			#include "io/DirectionalAtomTypesSectionParser.hpp"
48			#include "io/AtomTypesSectionParser.hpp"
49			#include "io/LennardJonesAtomTypesSectionParser.hpp"
50	tim	2097	#include "io/ChargeAtomTypesSectionParser.hpp"
51			#include "io/MultipoleAtomTypesSectionParser.hpp"
52	gezelter	1930	#include "io/StickyAtomTypesSectionParser.hpp"
53	chrisfen	2220	#include "io/StickyPowerAtomTypesSectionParser.hpp"
54	gezelter	1930	#include "io/BondTypesSectionParser.hpp"
55			#include "io/BendTypesSectionParser.hpp"
56			#include "io/TorsionTypesSectionParser.hpp"
57			#include "UseTheForce/ForceFieldCreator.hpp"
58	gezelter	1490
59	gezelter	1930	namespace oopse {
60	gezelter	1490
61	gezelter	2204	DUFF::DUFF(){
62	gezelter	1490
63	gezelter	1930	//set default force field filename
64			setForceFieldFileName("DUFF2.frc");
65	gezelter	1490
66	chrisfen	2220	//The order of adding section parsers is important.
67			//DirectionalAtomTypesSectionParser should be added before
68			//AtomTypesSectionParser, and these two section parsers will actually
69			//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and
70			//DirectionalAtomTypesSectionParser will create DirectionalAtomType, which
71			//is a subclass of AtomType and should come first). Other AtomTypes Section
72			//Parser will not create the "real" AtomType, they only add and set some
73			//attribute of the AtomType. Thus their order are not important.
74			//AtomTypesSectionParser should be added before other atom type section
75			//parsers. Make sure they are added after DirectionalAtomTypesSectionParser
76			//and AtomTypesSectionParser. The order of BondTypesSectionParser,
77			//BendTypesSectionParser and TorsionTypesSectionParser are not important.
78	gezelter	1930	spMan_.push_back(new DirectionalAtomTypesSectionParser());
79			spMan_.push_back(new AtomTypesSectionParser());
80			spMan_.push_back(new LennardJonesAtomTypesSectionParser());
81	tim	2097	spMan_.push_back(new ChargeAtomTypesSectionParser());
82			spMan_.push_back(new MultipoleAtomTypesSectionParser());
83	gezelter	1930	spMan_.push_back(new StickyAtomTypesSectionParser());
84	chrisfen	2220	spMan_.push_back(new StickyPowerAtomTypesSectionParser());
85	gezelter	1930	spMan_.push_back(new BondTypesSectionParser());
86			spMan_.push_back(new BendTypesSectionParser());
87			spMan_.push_back(new TorsionTypesSectionParser());
88	gezelter	1490
89	gezelter	2204	}
90	gezelter	1490
91	gezelter	2204	void DUFF::parse(const std::string& filename) {
92	gezelter	1930	ifstrstream* ffStream;
93			ffStream = openForceFieldFile(filename);
94	gezelter	1490
95	gezelter	1930	spMan_.parse(ffStream, this);
96	gezelter	1490
97	gezelter	1930	ForceField::AtomTypeContainer::MapTypeIterator i;
98			AtomType* at;
99	gezelter	1490
100	chrisfen	2220	for (at = atomTypeCont_.beginType(i); at != NULL;
101			at = atomTypeCont_.nextType(i)) {
102	gezelter	2204	at->makeFortranAtomType();
103	gezelter	1490	}
104
105	chrisfen	2220	for (at = atomTypeCont_.beginType(i); at != NULL;
106			at = atomTypeCont_.nextType(i)) {
107	gezelter	2204	at->complete();
108	gezelter	1490	}
109	tim	2109
110			delete ffStream;
111	gezelter	1490
112	gezelter	2204	}
113	gezelter	1490
114	gezelter	2204	DUFF::~DUFF(){
115			destroyLJTypes();
116			destroyStickyTypes();
117			}
118	gezelter	1930	} //end namespace oopse