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 <string>
#include <map>

#include "primitives/Atom.hpp"
#include "brains/SimInfo.hpp"
#include "primitives/StuntDouble.hpp"
#include "types/ShapeAtomType.hpp"
#include "io/basic_ifstrstream.hpp"

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

using namespace std;
using namespace oopse;

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;
    ffPath = getenv("FORCE_PARAM_PATH");
    if( ffPath.empty() ) {
      STR_DEFINE(ffPath, FRC_PATH );
    }   
  }
  ForceFields(string theVariant){ 
    frcFile = NULL; 
    entry_plug = NULL; 
    has_variant=1; 
    variant = theVariant;
    ffPath = getenv("FORCE_PARAM_PATH");
    if( ffPath.empty() ) {
      STR_DEFINE(ffPath, FRC_PATH );
    }   
  }
  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 );

protected:
  
  void initFortran( int useReactionField );
  
  FILE *frcFile;
  SimInfo* entry_plug;
  
  int lineNum;
  char readLine[500];
  char* eof_test;
  short int has_variant;
  double bigSigma;

  string ffPath;
  ifstrstream forceFile;
  bool hasVariant;
  string variant;
  map<string, AtomType*> atomTypeMap;
  // map<pair<string,string>, BondType*> bondTypeMap;
  // map<tuple3<string,string,string>, BendType*> bendTypeMap;
  // map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap;

};


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();

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( );


private:

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

};

class EAM_FF : public ForceFields{

public:

  EAM_FF();
  EAM_FF(string theVariant);

  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 );

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();


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

};

class Shapes_FF : public ForceFields{

public:
  Shapes_FF() : ForceFields() {};
  Shapes_FF(char* the_variant) : ForceFields(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 parseShapeFile(string shapeFileName, ShapeAtomType* st);

  void calcRcut( void );

private:

  double findLargestContactDistance(ShapeAtomType* st);
  double shapesRcut;

};


#endif

Revision:	1656
Committed:	Wed Oct 27 03:00:51 2004 UTC (19 years, 8 months ago) by gezelter
Original Path:	*trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp*
File size:	5646 byte(s)
Log Message:	bug fix
#	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	#include <stdio.h>
8	#include <stdlib.h>
9	#include <math.h>
10	#include <string>
11	#include <map>
12
13	#include "primitives/Atom.hpp"
14	#include "brains/SimInfo.hpp"
15	#include "primitives/StuntDouble.hpp"
16	#include "types/ShapeAtomType.hpp"
17	#include "io/basic_ifstrstream.hpp"
18
19	#ifdef IS_MPI
20	#include "UseTheForce/mpiForceField.h"
21	#endif
22
23	using namespace std;
24	using namespace oopse;
25
26	class bond_pair{
27	public:
28	bond_pair(){}
29	~bond_pair(){}
30
31	int a;
32	int b;
33	};
34
35	class bend_set{
36	public:
37	bend_set(){ isGhost = 0; }
38	~bend_set(){}
39
40	int ghost;
41	int isGhost;
42
43	int a;
44	int b;
45	int c;
46	};
47
48	class torsion_set{
49	public:
50	torsion_set(){}
51	~torsion_set(){}
52
53	int a;
54	int b;
55	int c;
56	int d;
57	};
58
59
60
61	class ForceFields{
62
63	public:
64	ForceFields(){
65	frcFile = NULL;
66	entry_plug = NULL;
67	has_variant=0;
68	ffPath = getenv("FORCE_PARAM_PATH");
69	if( ffPath.empty() ) {
70	STR_DEFINE(ffPath, FRC_PATH );
71	}
72	}
73	ForceFields(string theVariant){
74	frcFile = NULL;
75	entry_plug = NULL;
76	has_variant=1;
77	variant = theVariant;
78	ffPath = getenv("FORCE_PARAM_PATH");
79	if( ffPath.empty() ) {
80	STR_DEFINE(ffPath, FRC_PATH );
81	}
82	}
83	virtual ~ForceFields(){}
84
85	void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
86
87	virtual void readParams( void ) = 0;
88
89	virtual void cleanMe( void ) = 0;
90
91
92	virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
93	virtual void initializeBonds( int nBonds, Bond** bondArray,
94	bond_pair* the_bonds ) = 0;
95	virtual void initializeBends( int nBends, Bend** bendArray,
96	bend_set* the_bends ) = 0;
97	virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
98	torsion_set* the_torsions ) = 0;
99	virtual void initForceField() = 0;
100	virtual void initRestraints();
101	virtual void dumpzAngle();
102
103	virtual void calcRcut( void );
104	virtual void setRcut( double LJrcut );
105	virtual void doForces( int calcPot, int calcStress );
106
107	protected:
108
109	void initFortran( int useReactionField );
110
111	FILE *frcFile;
112	SimInfo* entry_plug;
113
114	int lineNum;
115	char readLine[500];
116	char* eof_test;
117	short int has_variant;
118	double bigSigma;
119
120	string ffPath;
121	ifstrstream forceFile;
122	bool hasVariant;
123	string variant;
124	map<string, AtomType*> atomTypeMap;
125	// map<pair<string,string>, BondType*> bondTypeMap;
126	// map<tuple3<string,string,string>, BendType*> bendTypeMap;
127	// map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap;
128
129	};
130
131
132	class DUFF : public ForceFields{
133
134	public:
135	DUFF();
136	virtual ~DUFF();
137
138	void readParams();
139	void cleanMe( void );
140
141	void initializeAtoms( int nAtoms, Atom** atomArray );
142	void initializeBonds( int nBonds, Bond** bondArray,
143	bond_pair* the_bonds );
144	void initializeBends( int nBends, Bend** bendArray,
145	bend_set* the_bends );
146	void initializeTorsions( int nTorsions, Torsion** torsionArray,
147	torsion_set* the_torsions );
148
149	void initForceField();
150
151	private:
152
153	void fastForward( char* stopText, char* searchOwner );
154	};
155
156	class LJFF : public ForceFields{
157
158	public:
159	LJFF();
160	virtual ~LJFF();
161
162
163	void readParams();
164	void cleanMe( void );
165
166	void initializeAtoms( int nAtoms, Atom** atomArray );
167	void initializeBonds( int nBonds, Bond** bondArray,
168	bond_pair* the_bonds );
169	void initializeBends( int nBends, Bend** bendArray,
170	bend_set* the_bends );
171	void initializeTorsions( int nTorsions, Torsion** torsionArray,
172	torsion_set* the_torsions );
173
174	void initForceField( );
175
176
177	private:
178
179	void fastForward( char* stopText, char* searchOwner );
180
181	};
182
183	class EAM_FF : public ForceFields{
184
185	public:
186
187	EAM_FF();
188	EAM_FF(string theVariant);
189
190	virtual ~EAM_FF();
191
192	void readParams();
193	void cleanMe( void );
194
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
203	void initForceField();
204
205	void calcRcut( void );
206
207	private:
208
209	void fastForward( char* stopText, char* searchOwner );
210
211	double eamRcut;
212	};
213
214	class WATER : public ForceFields{
215
216	public:
217	WATER();
218	virtual ~WATER();
219
220	void readParams();
221	void cleanMe( void );
222	void initializeAtoms( int nAtoms, Atom** atomArray );
223	void initializeBonds( int nBonds, Bond** bondArray,
224	bond_pair* the_bonds );
225	void initializeBends( int nBends, Bend** bendArray,
226	bend_set* the_bends );
227	void initializeTorsions( int nTorsions, Torsion** torsionArray,
228	torsion_set* the_torsions );
229	void initForceField();
230
231
232	private:
233
234	void fastForward( char* stopText, char* searchOwner );
235	void sectionSearch( char* secHead, char* stopText, char* searchOwner );
236
237	};
238
239	class Shapes_FF : public ForceFields{
240
241	public:
242	Shapes_FF() : ForceFields() {};
243	Shapes_FF(char* the_variant) : ForceFields(the_variant) {};
244	virtual ~Shapes_FF();
245
246	void readParams();
247	void cleanMe( void );
248
249	void initializeAtoms( int nAtoms, Atom** atomArray );
250	void initializeBonds( int nBonds, Bond** bondArray,
251	bond_pair* the_bonds );
252	void initializeBends( int nBends, Bend** bendArray,
253	bend_set* the_bends );
254	void initializeTorsions( int nTorsions, Torsion** torsionArray,
255	torsion_set* the_torsions );
256
257	void initForceField();
258
259	void parseShapeFile(string shapeFileName, ShapeAtomType* st);
260
261	void calcRcut( void );
262
263	private:
264
265	double findLargestContactDistance(ShapeAtomType* st);
266	double shapesRcut;
267
268	};
269
270
271	#endif
272