src/nonbonded/NonBondedInteraction.hpp

/*
 * 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).                        
 */
 
#ifndef NONBONDED_NONBONDEDINTERACTION_HPP
#define NONBONDED_NONBONDEDINTERACTION_HPP

#include "types/AtomType.hpp"
#include "math/SquareMatrix3.hpp"

using namespace std;
namespace OpenMD {

  /** 
   * The InteractionFamily enum.
   *
   * This is used to sort different types of non-bonded interaction
   * and to prevent multiple interactions in the same family from
   * being applied to any given pair of atom types.
   */
  enum InteractionFamily {
    NO_FAMILY,             /**< No family defined */
    VANDERWAALS_FAMILY,    /**< Long-range dispersion and short-range pauli repulsion */
    ELECTROSTATIC_FAMILY,  /**< Coulombic and point-multipole interactions */
    METALLIC_FAMILY,       /**< Transition metal interactions involving electron density */
    HYDROGENBONDING_FAMILY,/**< Short-range directional interactions */
    N_INTERACTION_FAMILIES
  };

  /**
   * The InteractionData struct.  
   *
   * This is used to pass data to specific non-bonded interactions for
   * force calculations.  Not all of the struct members are utilized
   * by any given interaction.
   */
  struct InteractionData {
    pair<AtomType*, AtomType*> atypes; /**< pair of atom types interacting */
    Vector3d d;              /**< interatomic vector (already wrapped into box) */
    RealType rij;            /**< interatomic separation */
    RealType r2;             /**< square of rij */
    RealType rcut;           /**< cutoff radius for this interaction */
    RealType sw;             /**< switching function value at rij */
    int topoDist;            /**< topological distance between atoms */
    RealType vdwMult;        /**< multiplier for van der Waals interactions */
    RealType electroMult;    /**< multiplier for electrostatic interactions */
    RealType pot[4];         /**< total potential */
    RealType vpair;          /**< pair potential */
    Vector3d f1;             /**< force between the two atoms */
    Mat3x3d eFrame1;         /**< pointer to electrostatic frame for first atom */
    Mat3x3d eFrame2;         /**< pointer to electrostatic frame for second atom*/
    RotMat3x3d A1;           /**< pointer to rotation matrix of first atom */
    RotMat3x3d A2;           /**< pointer to rotation matrix of second atom */
    Vector3d t1;             /**< pointer to torque on first atom */
    Vector3d t2;             /**< pointer to torque on second atom */
    RealType rho_i_at_j;     /**< electron density at second atom due to first */
    RealType rho_j_at_i;     /**< electron density at first atom due to second */
    RealType rho1;           /**< total electron density at first atom */
    RealType rho2;           /**< total electron density at second atom */
    RealType dfrho1;         /**< derivative of density functional for atom 1 */
    RealType dfrho2;         /**< derivative of density functional for atom 2 */
    RealType fshift1;        /**< indirect potential contribution from atom 1 */
    RealType fshift2;        /**< indirect potential contribution from atom 2 */
    RealType skippedCharge1; /**< charge skipped in normal pairwise interaction loop */
    RealType skippedCharge2; /**< charge skipped in normal pairwise interaction loop */
  };
  
  /** 
   * The SelfData struct.
   * 
   * This is used to pass data for the self-interaction or derived
   * information on a single atom after a pass through all other
   * interactions.  This is used by electrostatic methods that have
   * long-range corrections involving interactions with a medium or a
   * boundary and also by specific metal interactions for electron
   * density functional calculations.  Not all of the struct members
   * are utilized by any given self interaction.
   */
  struct SelfData {
    AtomType* atype;        /**< pointer to AtomType of the atom */
    Mat3x3d eFrame;         /**< pointer to electrostatic frame for atom */
    RealType skippedCharge; /**< charge skipped in normal pairwise interaction loop */
    RealType pot[4];        /**< total potential contribution */
    Vector3d t;             /**< pointer to resultant torque on atom */
    RealType rho;           /**< electron density */
    RealType frho;          /**< value of density functional for the atom */
    RealType dfrhodrho;     /**< derivative of density functional for the atom */
  };
  
    
  /**
   * The basic interface for non-bonded interactions.  
   */
  class NonBondedInteraction {
  public:
    NonBondedInteraction() {}
    virtual ~NonBondedInteraction() {}
    virtual void calcForce(InteractionData &idat) = 0;
    virtual InteractionFamily getFamily() = 0;
    virtual RealType getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) = 0;
    virtual string getName() =  0;
  };    

  /**
   * The basic interface for van der Waals interactions.
   */
  class VanDerWaalsInteraction : public NonBondedInteraction {
  public:
    VanDerWaalsInteraction() : NonBondedInteraction() { }
    virtual ~VanDerWaalsInteraction() {}
    virtual InteractionFamily getFamily() {return VANDERWAALS_FAMILY;}
  };    

  /**
   * The basic interface for electrostatic interactions.
   */
  class ElectrostaticInteraction : public NonBondedInteraction {
  public:
    ElectrostaticInteraction() : NonBondedInteraction() { }
    virtual ~ElectrostaticInteraction() {}
    virtual void calcSkipCorrection(InteractionData &idat) = 0;
    virtual void calcSelfCorrection(SelfData &sdat) = 0;
    virtual InteractionFamily getFamily() {return ELECTROSTATIC_FAMILY;}    
  };    

  /**
   * The basic interface for metallic interactions.
   */
  class MetallicInteraction : public NonBondedInteraction {
  public:
    MetallicInteraction() : NonBondedInteraction() { }
    virtual ~MetallicInteraction() {}
    virtual void calcDensity(InteractionData &idat) = 0;
    virtual void calcFunctional(SelfData &sdat) = 0;
    virtual InteractionFamily getFamily() {return METALLIC_FAMILY;}
  };
          
  /**
   * The basic interface for hydrogen bonding interactions.
   */
  class HydrogenBondingInteraction : public NonBondedInteraction {
  public:
    HydrogenBondingInteraction() : NonBondedInteraction() { }
    virtual ~HydrogenBondingInteraction() {}
    virtual InteractionFamily getFamily() {return HYDROGENBONDING_FAMILY;}
  };    

} //end namespace OpenMD
#endif
Revision:	1549
Committed:	Wed Apr 27 18:38:15 2011 UTC (14 years, 3 months ago) by gezelter
File size:	8432 byte(s)
Log Message:	a few more tweaks We're getting somewhat closer to deleting fortran.
#	User	Rev	Content
1	gezelter	1502	/*
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. Redistributions of source code must retain the above copyright
10			* notice, this list of conditions and the following disclaimer.
11			*
12			* 2. Redistributions in binary form must reproduce the above copyright
13			* 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			*
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			*/
41
42			#ifndef NONBONDED_NONBONDEDINTERACTION_HPP
43			#define NONBONDED_NONBONDEDINTERACTION_HPP
44
45			#include "types/AtomType.hpp"
46			#include "math/SquareMatrix3.hpp"
47
48			using namespace std;
49			namespace OpenMD {
50
51			/**
52			* The InteractionFamily enum.
53			*
54			* This is used to sort different types of non-bonded interaction
55			* and to prevent multiple interactions in the same family from
56			* being applied to any given pair of atom types.
57			*/
58			enum InteractionFamily {
59			NO_FAMILY, /*< No family defined /
60			VANDERWAALS_FAMILY, /*< Long-range dispersion and short-range pauli repulsion /
61			ELECTROSTATIC_FAMILY, /*< Coulombic and point-multipole interactions /
62			METALLIC_FAMILY, /*< Transition metal interactions involving electron density /
63	gezelter	1544	HYDROGENBONDING_FAMILY,/*< Short-range directional interactions /
64			N_INTERACTION_FAMILIES
65	gezelter	1502	};
66
67			/**
68			* The InteractionData struct.
69			*
70			* This is used to pass data to specific non-bonded interactions for
71			* force calculations. Not all of the struct members are utilized
72			* by any given interaction.
73			*/
74			struct InteractionData {
75	gezelter	1545	pair<AtomType, AtomType> atypes; /*< pair of atom types interacting /
76			Vector3d d; /*< interatomic vector (already wrapped into box) /
77			RealType rij; /*< interatomic separation /
78			RealType r2; /*< square of rij /
79			RealType rcut; /*< cutoff radius for this interaction /
80			RealType sw; /*< switching function value at rij /
81			int topoDist; /*< topological distance between atoms /
82			RealType vdwMult; /*< multiplier for van der Waals interactions /
83			RealType electroMult; /*< multiplier for electrostatic interactions /
84			RealType pot[4]; /*< total potential /
85	gezelter	1549	RealType vpair; /*< pair potential /
86	gezelter	1545	Vector3d f1; /*< force between the two atoms /
87			Mat3x3d eFrame1; /*< pointer to electrostatic frame for first atom /
88			Mat3x3d eFrame2; /*< pointer to electrostatic frame for second atom/
89			RotMat3x3d A1; /*< pointer to rotation matrix of first atom /
90			RotMat3x3d A2; /*< pointer to rotation matrix of second atom /
91			Vector3d t1; /*< pointer to torque on first atom /
92			Vector3d t2; /*< pointer to torque on second atom /
93			RealType rho_i_at_j; /*< electron density at second atom due to first /
94			RealType rho_j_at_i; /*< electron density at first atom due to second /
95			RealType rho1; /*< total electron density at first atom /
96			RealType rho2; /*< total electron density at second atom /
97			RealType dfrho1; /*< derivative of density functional for atom 1 /
98			RealType dfrho2; /*< derivative of density functional for atom 2 /
99			RealType fshift1; /*< indirect potential contribution from atom 1 /
100			RealType fshift2; /*< indirect potential contribution from atom 2 /
101	gezelter	1536	RealType skippedCharge1; /*< charge skipped in normal pairwise interaction loop /
102			RealType skippedCharge2; /*< charge skipped in normal pairwise interaction loop /
103	gezelter	1502	};
104	gezelter	1545
105	gezelter	1502	/**
106	gezelter	1545	* The SelfData struct.
107	gezelter	1502	*
108	gezelter	1545	* This is used to pass data for the self-interaction or derived
109			* information on a single atom after a pass through all other
110			* interactions. This is used by electrostatic methods that have
111			* long-range corrections involving interactions with a medium or a
112			* boundary and also by specific metal interactions for electron
113			* density functional calculations. Not all of the struct members
114			* are utilized by any given self interaction.
115	gezelter	1502	*/
116	gezelter	1545	struct SelfData {
117	gezelter	1502	AtomType* atype; /*< pointer to AtomType of the atom /
118	gezelter	1545	Mat3x3d eFrame; /*< pointer to electrostatic frame for atom /
119	gezelter	1502	RealType skippedCharge; /*< charge skipped in normal pairwise interaction loop /
120	gezelter	1545	RealType pot[4]; /*< total potential contribution /
121			Vector3d t; /*< pointer to resultant torque on atom /
122			RealType rho; /*< electron density /
123			RealType frho; /*< value of density functional for the atom /
124			RealType dfrhodrho; /*< derivative of density functional for the atom /
125	gezelter	1502	};
126
127
128			/**
129			* The basic interface for non-bonded interactions.
130			*/
131			class NonBondedInteraction {
132			public:
133			NonBondedInteraction() {}
134			virtual ~NonBondedInteraction() {}
135	gezelter	1536	virtual void calcForce(InteractionData &idat) = 0;
136	gezelter	1502	virtual InteractionFamily getFamily() = 0;
137	gezelter	1545	virtual RealType getSuggestedCutoffRadius(pair<AtomType, AtomType> atypes) = 0;
138	gezelter	1502	virtual string getName() = 0;
139			};
140
141			/**
142			* The basic interface for van der Waals interactions.
143			*/
144			class VanDerWaalsInteraction : public NonBondedInteraction {
145			public:
146			VanDerWaalsInteraction() : NonBondedInteraction() { }
147			virtual ~VanDerWaalsInteraction() {}
148			virtual InteractionFamily getFamily() {return VANDERWAALS_FAMILY;}
149			};
150
151			/**
152			* The basic interface for electrostatic interactions.
153			*/
154			class ElectrostaticInteraction : public NonBondedInteraction {
155			public:
156			ElectrostaticInteraction() : NonBondedInteraction() { }
157			virtual ~ElectrostaticInteraction() {}
158	gezelter	1545	virtual void calcSkipCorrection(InteractionData &idat) = 0;
159			virtual void calcSelfCorrection(SelfData &sdat) = 0;
160	gezelter	1536	virtual InteractionFamily getFamily() {return ELECTROSTATIC_FAMILY;}
161	gezelter	1502	};
162
163			/**
164			* The basic interface for metallic interactions.
165			*/
166			class MetallicInteraction : public NonBondedInteraction {
167			public:
168			MetallicInteraction() : NonBondedInteraction() { }
169			virtual ~MetallicInteraction() {}
170	gezelter	1545	virtual void calcDensity(InteractionData &idat) = 0;
171			virtual void calcFunctional(SelfData &sdat) = 0;
172	gezelter	1502	virtual InteractionFamily getFamily() {return METALLIC_FAMILY;}
173			};
174
175			/**
176			* The basic interface for hydrogen bonding interactions.
177			*/
178			class HydrogenBondingInteraction : public NonBondedInteraction {
179			public:
180			HydrogenBondingInteraction() : NonBondedInteraction() { }
181			virtual ~HydrogenBondingInteraction() {}
182			virtual InteractionFamily getFamily() {return HYDROGENBONDING_FAMILY;}
183			};
184
185			} //end namespace OpenMD
186			#endif