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

#include "UseTheForce/fForceField.h"
//#include "UseTheForce/fortranWrapDefines.hpp"

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( int ljMixRule ) = 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 ljMixPolicy, 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( int ljMixRule );
  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( int ljMixRule );
  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( int ljMixRule );

  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( int ljMixRule );
  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( int ljMixRule );

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

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


#endif

Revision:	1617
Committed:	Wed Oct 20 20:46:20 2004 UTC (19 years, 8 months ago) by chuckv
Original Path:	*trunk/OOPSE-2.0/src/UseTheForce/ForceFields.hpp*
File size:	5293 byte(s)
Log Message:	Fortran/C++ interface de-obfuscation project (It is a very long story)
#	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	#include "UseTheForce/fForceField.h"
21	//#include "UseTheForce/fortranWrapDefines.hpp"
22
23	class bond_pair{
24	public:
25	bond_pair(){}
26	~bond_pair(){}
27
28	int a;
29	int b;
30	};
31
32	class bend_set{
33	public:
34	bend_set(){ isGhost = 0; }
35	~bend_set(){}
36
37	int ghost;
38	int isGhost;
39
40	int a;
41	int b;
42	int c;
43	};
44
45	class torsion_set{
46	public:
47	torsion_set(){}
48	~torsion_set(){}
49
50	int a;
51	int b;
52	int c;
53	int d;
54	};
55
56
57
58	class ForceFields{
59
60	public:
61	ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
62	ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
63	virtual ~ForceFields(){}
64
65	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
66
67	virtual void readParams( void ) = 0;
68
69	virtual void cleanMe( void ) = 0;
70
71
72	virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
73	virtual void initializeBonds( int nBonds, Bond** bondArray,
74	bond_pair* the_bonds ) = 0;
75	virtual void initializeBends( int nBends, Bend** bendArray,
76	bend_set* the_bends ) = 0;
77	virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
78	torsion_set* the_torsions ) = 0;
79	virtual void initForceField( int ljMixRule ) = 0;
80	virtual void initRestraints();
81	virtual void dumpzAngle();
82
83	virtual void calcRcut( void );
84	virtual void setRcut( double LJrcut );
85	virtual void doForces( int calcPot, int calcStress );
86
87	virtual double getAtomTypeMass(char* atomType) = 0;
88
89
90	protected:
91
92	void initFortran( int ljMixPolicy, int useReactionField );
93
94
95	FILE *frcFile;
96	SimInfo* entry_plug;
97
98	int lineNum;
99	char readLine[500];
100	char* eof_test;
101	char variant[100];
102	short int has_variant;
103	double bigSigma;
104
105	};
106
107
108	class DUFF : public ForceFields{
109
110	public:
111	DUFF();
112	virtual ~DUFF();
113
114	void readParams();
115	void cleanMe( void );
116
117	void initializeAtoms( int nAtoms, Atom** atomArray );
118	void initializeBonds( int nBonds, Bond** bondArray,
119	bond_pair* the_bonds );
120	void initializeBends( int nBends, Bend** bendArray,
121	bend_set* the_bends );
122	void initializeTorsions( int nTorsions, Torsion** torsionArray,
123	torsion_set* the_torsions );
124
125	void initForceField( int ljMixRule );
126	double getAtomTypeMass(char* atomType);
127
128	private:
129
130	void fastForward( char* stopText, char* searchOwner );
131	};
132
133	class LJFF : public ForceFields{
134
135	public:
136	LJFF();
137	virtual ~LJFF();
138
139
140	void readParams();
141	void cleanMe( void );
142
143	void initializeAtoms( int nAtoms, Atom** atomArray );
144	void initializeBonds( int nBonds, Bond** bondArray,
145	bond_pair* the_bonds );
146	void initializeBends( int nBends, Bend** bendArray,
147	bend_set* the_bends );
148	void initializeTorsions( int nTorsions, Torsion** torsionArray,
149	torsion_set* the_torsions );
150
151	void initForceField( int ljMixRule );
152	double getAtomTypeMass(char* atomType);
153
154	private:
155
156	void fastForward( char* stopText, char* searchOwner );
157
158	};
159
160	class EAM_FF : public ForceFields{
161
162	public:
163	EAM_FF();
164	EAM_FF(char* the_variant);
165	virtual ~EAM_FF();
166
167
168	void readParams();
169	void cleanMe( void );
170
171	void initializeAtoms( int nAtoms, Atom** atomArray );
172	void initializeBonds( int nBonds, Bond** bondArray,
173	bond_pair* the_bonds );
174	void initializeBends( int nBends, Bend** bendArray,
175	bend_set* the_bends );
176	void initializeTorsions( int nTorsions, Torsion** torsionArray,
177	torsion_set* the_torsions );
178
179	void initForceField( int ljMixRule );
180
181	void calcRcut( void );
182	double getAtomTypeMass(char* atomType);
183	private:
184
185	void fastForward( char* stopText, char* searchOwner );
186
187	double eamRcut;
188	};
189
190	class WATER : public ForceFields{
191
192	public:
193	WATER();
194	virtual ~WATER();
195
196	void readParams();
197	void cleanMe( void );
198	void initializeAtoms( int nAtoms, Atom** atomArray );
199	void initializeBonds( int nBonds, Bond** bondArray,
200	bond_pair* the_bonds );
201	void initializeBends( int nBends, Bend** bendArray,
202	bend_set* the_bends );
203	void initializeTorsions( int nTorsions, Torsion** torsionArray,
204	torsion_set* the_torsions );
205	void initForceField( int ljMixRule );
206	double getAtomTypeMass(char* atomType);
207
208	private:
209
210	void fastForward( char* stopText, char* searchOwner );
211	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
212
213	};
214
215	class Shapes_FF : public ForceFields{
216
217	public:
218	Shapes_FF();
219	Shapes_FF(char* the_variant);
220	virtual ~Shapes_FF();
221
222
223	void readParams();
224	void cleanMe( void );
225
226	void initializeAtoms( int nAtoms, Atom** atomArray );
227	void initializeBonds( int nBonds, Bond** bondArray,
228	bond_pair* the_bonds );
229	void initializeBends( int nBends, Bend** bendArray,
230	bend_set* the_bends );
231	void initializeTorsions( int nTorsions, Torsion** torsionArray,
232	torsion_set* the_torsions );
233
234	void initForceField( int ljMixRule );
235
236	void calcRcut( void );
237	double getAtomTypeMass(char* atomType);
238	private:
239
240	void fastForward( char* stopText, char* searchOwner );
241
242	double shapesRcut;
243	};
244
245
246	#endif
247