src/UseTheForce/ForceFields.hpp

#ifndef __FORCEFIELDS_H__
#define __FORCEFIELDS_H__

#define MK_STR(s) # s
#define STR_DEFINE(t, s) t = MK_STR(s)


#include <stdio.h>
#include <stdlib.h>
#include <math.h>

#include "primitives/Atom.hpp"
#include "brains/SimInfo.hpp"
#include "primitives/StuntDouble.hpp"

#ifdef IS_MPI
#include "UseTheForce/mpiForceField.h"
#endif

class bond_pair{
public:
  bond_pair(){}
  ~bond_pair(){}

  int a;
  int b;
};

class bend_set{
public:
  bend_set(){ isGhost = 0; }
  ~bend_set(){}

  int ghost;
  int isGhost;

  int a;
  int b;
  int c;
};

class torsion_set{
public:
  torsion_set(){}
  ~torsion_set(){}

  int a;
  int b;
  int c;
  int d;
};


class ForceFields{

public:
  ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
  ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
  virtual ~ForceFields(){}
  
  void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
  
  virtual void readParams( void ) = 0;
  
  virtual void cleanMe( void ) = 0;


  virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
  virtual void initializeBonds( int nBonds, Bond** bondArray,
                                bond_pair* the_bonds ) = 0;
  virtual void initializeBends( int nBends, Bend** bendArray,
                                bend_set* the_bends ) = 0;
  virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
                                   torsion_set* the_torsions ) = 0;
  virtual void initForceField() = 0;
  virtual void initRestraints();
  virtual void dumpzAngle();

  virtual void calcRcut( void );
  virtual void setRcut( double LJrcut );
  virtual void doForces( int calcPot, int calcStress );

  virtual double getAtomTypeMass(char* atomType) = 0;

 
protected:
  
  void initFortran( int useReactionField );
  

  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;
  char variant[100];
  short int has_variant;
  double bigSigma;

};


class DUFF : public ForceFields{

public:
  DUFF();
  virtual ~DUFF();

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField();
  double getAtomTypeMass(char* atomType);

private:
  
  void fastForward( char* stopText, char* searchOwner );
};

class LJFF : public ForceFields{

public:
  LJFF();
  virtual ~LJFF();
  

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField( );
  double getAtomTypeMass(char* atomType);

private:

  void fastForward( char* stopText, char* searchOwner );

};

class EAM_FF : public ForceFields{

public:
  EAM_FF();
  EAM_FF(char* the_variant);
  virtual ~EAM_FF();
  

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField();

  void calcRcut( void );
  double getAtomTypeMass(char* atomType);
private:

  void fastForward( char* stopText, char* searchOwner );
  
  double eamRcut;
};

class WATER : public ForceFields{

public:
  WATER();
  virtual ~WATER();

  void readParams();
  void cleanMe( void );
  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );
  void initForceField();
  double getAtomTypeMass(char* atomType);

private:
  
  void fastForward( char* stopText, char* searchOwner );
  void sectionSearch( char* secHead, char* stopText, char* searchOwner );

};

class Shapes_FF : public ForceFields{

public:
  Shapes_FF();
  Shapes_FF(char* the_variant);
  virtual ~Shapes_FF();
  

  void readParams();
  void cleanMe( void );

  void initializeAtoms( int nAtoms, Atom** atomArray );
  void initializeBonds( int nBonds, Bond** bondArray,
                        bond_pair* the_bonds );
  void initializeBends( int nBends, Bend** bendArray,
                        bend_set* the_bends );
  void initializeTorsions( int nTorsions, Torsion** torsionArray,
                           torsion_set* the_torsions );

  void initForceField();

  void calcRcut( void );
  double getAtomTypeMass(char* atomType);
private:

  void fastForward( char* stopText, char* searchOwner );
  
  double shapesRcut;
};


#endif

Revision:	1628
Committed:	Thu Oct 21 20:15:31 2004 UTC (19 years, 8 months ago) by gezelter
Original Path:	*trunk/OOPSE-2.0/src/UseTheForce/ForceFields.hpp*
File size:	5101 byte(s)
Log Message:	Breaky Breaky. Fixey Fixey.
#	Content
1	#ifndef __FORCEFIELDS_H__
2	#define __FORCEFIELDS_H__
3
4	#define MK_STR(s) # s
5	#define STR_DEFINE(t, s) t = MK_STR(s)
6
7
8	#include <stdio.h>
9	#include <stdlib.h>
10	#include <math.h>
11
12	#include "primitives/Atom.hpp"
13	#include "brains/SimInfo.hpp"
14	#include "primitives/StuntDouble.hpp"
15
16	#ifdef IS_MPI
17	#include "UseTheForce/mpiForceField.h"
18	#endif
19
20	class bond_pair{
21	public:
22	bond_pair(){}
23	~bond_pair(){}
24
25	int a;
26	int b;
27	};
28
29	class bend_set{
30	public:
31	bend_set(){ isGhost = 0; }
32	~bend_set(){}
33
34	int ghost;
35	int isGhost;
36
37	int a;
38	int b;
39	int c;
40	};
41
42	class torsion_set{
43	public:
44	torsion_set(){}
45	~torsion_set(){}
46
47	int a;
48	int b;
49	int c;
50	int d;
51	};
52
53
54
55	class ForceFields{
56
57	public:
58	ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
59	ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
60	virtual ~ForceFields(){}
61
62	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
63
64	virtual void readParams( void ) = 0;
65
66	virtual void cleanMe( void ) = 0;
67
68
69	virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
70	virtual void initializeBonds( int nBonds, Bond** bondArray,
71	bond_pair* the_bonds ) = 0;
72	virtual void initializeBends( int nBends, Bend** bendArray,
73	bend_set* the_bends ) = 0;
74	virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
75	torsion_set* the_torsions ) = 0;
76	virtual void initForceField() = 0;
77	virtual void initRestraints();
78	virtual void dumpzAngle();
79
80	virtual void calcRcut( void );
81	virtual void setRcut( double LJrcut );
82	virtual void doForces( int calcPot, int calcStress );
83
84	virtual double getAtomTypeMass(char* atomType) = 0;
85
86
87	protected:
88
89	void initFortran( int useReactionField );
90
91
92	FILE *frcFile;
93	SimInfo* entry_plug;
94
95	int lineNum;
96	char readLine[500];
97	char* eof_test;
98	char variant[100];
99	short int has_variant;
100	double bigSigma;
101
102	};
103
104
105	class DUFF : public ForceFields{
106
107	public:
108	DUFF();
109	virtual ~DUFF();
110
111	void readParams();
112	void cleanMe( void );
113
114	void initializeAtoms( int nAtoms, Atom** atomArray );
115	void initializeBonds( int nBonds, Bond** bondArray,
116	bond_pair* the_bonds );
117	void initializeBends( int nBends, Bend** bendArray,
118	bend_set* the_bends );
119	void initializeTorsions( int nTorsions, Torsion** torsionArray,
120	torsion_set* the_torsions );
121
122	void initForceField();
123	double getAtomTypeMass(char* atomType);
124
125	private:
126
127	void fastForward( char* stopText, char* searchOwner );
128	};
129
130	class LJFF : public ForceFields{
131
132	public:
133	LJFF();
134	virtual ~LJFF();
135
136
137	void readParams();
138	void cleanMe( void );
139
140	void initializeAtoms( int nAtoms, Atom** atomArray );
141	void initializeBonds( int nBonds, Bond** bondArray,
142	bond_pair* the_bonds );
143	void initializeBends( int nBends, Bend** bendArray,
144	bend_set* the_bends );
145	void initializeTorsions( int nTorsions, Torsion** torsionArray,
146	torsion_set* the_torsions );
147
148	void initForceField( );
149	double getAtomTypeMass(char* atomType);
150
151	private:
152
153	void fastForward( char* stopText, char* searchOwner );
154
155	};
156
157	class EAM_FF : public ForceFields{
158
159	public:
160	EAM_FF();
161	EAM_FF(char* the_variant);
162	virtual ~EAM_FF();
163
164
165	void readParams();
166	void cleanMe( void );
167
168	void initializeAtoms( int nAtoms, Atom** atomArray );
169	void initializeBonds( int nBonds, Bond** bondArray,
170	bond_pair* the_bonds );
171	void initializeBends( int nBends, Bend** bendArray,
172	bend_set* the_bends );
173	void initializeTorsions( int nTorsions, Torsion** torsionArray,
174	torsion_set* the_torsions );
175
176	void initForceField();
177
178	void calcRcut( void );
179	double getAtomTypeMass(char* atomType);
180	private:
181
182	void fastForward( char* stopText, char* searchOwner );
183
184	double eamRcut;
185	};
186
187	class WATER : public ForceFields{
188
189	public:
190	WATER();
191	virtual ~WATER();
192
193	void readParams();
194	void cleanMe( void );
195	void initializeAtoms( int nAtoms, Atom** atomArray );
196	void initializeBonds( int nBonds, Bond** bondArray,
197	bond_pair* the_bonds );
198	void initializeBends( int nBends, Bend** bendArray,
199	bend_set* the_bends );
200	void initializeTorsions( int nTorsions, Torsion** torsionArray,
201	torsion_set* the_torsions );
202	void initForceField();
203	double getAtomTypeMass(char* atomType);
204
205	private:
206
207	void fastForward( char* stopText, char* searchOwner );
208	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
209
210	};
211
212	class Shapes_FF : public ForceFields{
213
214	public:
215	Shapes_FF();
216	Shapes_FF(char* the_variant);
217	virtual ~Shapes_FF();
218
219
220	void readParams();
221	void cleanMe( void );
222
223	void initializeAtoms( int nAtoms, Atom** atomArray );
224	void initializeBonds( int nBonds, Bond** bondArray,
225	bond_pair* the_bonds );
226	void initializeBends( int nBends, Bend** bendArray,
227	bend_set* the_bends );
228	void initializeTorsions( int nTorsions, Torsion** torsionArray,
229	torsion_set* the_torsions );
230
231	void initForceField();
232
233	void calcRcut( void );
234	double getAtomTypeMass(char* atomType);
235	private:
236
237	void fastForward( char* stopText, char* searchOwner );
238
239	double shapesRcut;
240	};
241
242
243	#endif
244