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_env = "FORCE_PARAM_PATH";
    ffPath = getenv( ffPath_env );
    if( ffPath == NULL ) {
      STR_DEFINE(ffPath, FRC_PATH );
    }   
  }
  ForceFields(char * theVariant){ 
    frcFile = NULL; 
    entry_plug = NULL; 
    has_variant=1; 
    strcpy(variant, theVariant); 
    ffPath_env = "FORCE_PARAM_PATH";
    ffPath = getenv( ffPath_env );
    if( ffPath == NULL ) {
      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;
  char variant[100];
  short int has_variant;
  double bigSigma;

  ifstrstream forceFile;
  map<string, AtomType*> atomTypeMap;
  char* ffPath_env;
  char* ffPath;

};


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(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 );

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:	1650
Committed:	Tue Oct 26 22:24:52 2004 UTC (19 years, 8 months ago) by gezelter
Original Path:	*trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp*
File size:	5525 byte(s)
Log Message:	forcefield refactoring for shapes
#	User	Rev	Content
1	gezelter	1490	#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	gezelter	1650	#include <string>
11			#include <map>
12	gezelter	1490
13	tim	1492	#include "primitives/Atom.hpp"
14			#include "brains/SimInfo.hpp"
15			#include "primitives/StuntDouble.hpp"
16	gezelter	1650	#include "types/ShapeAtomType.hpp"
17			#include "io/basic_ifstrstream.hpp"
18	gezelter	1490
19			#ifdef IS_MPI
20	tim	1492	#include "UseTheForce/mpiForceField.h"
21	gezelter	1490	#endif
22
23	gezelter	1650	using namespace std;
24			using namespace oopse;
25
26	gezelter	1490	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	gezelter	1650	ForceFields(){
65			frcFile = NULL;
66			entry_plug = NULL;
67			has_variant=0;
68			ffPath_env = "FORCE_PARAM_PATH";
69			ffPath = getenv( ffPath_env );
70			if( ffPath == NULL ) {
71			STR_DEFINE(ffPath, FRC_PATH );
72			}
73			}
74			ForceFields(char * theVariant){
75			frcFile = NULL;
76			entry_plug = NULL;
77			has_variant=1;
78			strcpy(variant, theVariant);
79			ffPath_env = "FORCE_PARAM_PATH";
80			ffPath = getenv( ffPath_env );
81			if( ffPath == NULL ) {
82			STR_DEFINE(ffPath, FRC_PATH );
83			}
84			}
85	gezelter	1490	virtual ~ForceFields(){}
86
87			void setSimInfo( SimInfo* the_entry_plug ) { entry_plug = the_entry_plug; }
88
89			virtual void readParams( void ) = 0;
90
91			virtual void cleanMe( void ) = 0;
92
93
94			virtual void initializeAtoms( int nAtoms, Atom** atomArray ) = 0;
95			virtual void initializeBonds( int nBonds, Bond** bondArray,
96			bond_pair* the_bonds ) = 0;
97			virtual void initializeBends( int nBends, Bend** bendArray,
98			bend_set* the_bends ) = 0;
99			virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
100			torsion_set* the_torsions ) = 0;
101	gezelter	1628	virtual void initForceField() = 0;
102	gezelter	1490	virtual void initRestraints();
103			virtual void dumpzAngle();
104
105			virtual void calcRcut( void );
106			virtual void setRcut( double LJrcut );
107			virtual void doForces( int calcPot, int calcStress );
108
109			protected:
110
111	gezelter	1628	void initFortran( int useReactionField );
112	chuckv	1617
113	gezelter	1490	FILE *frcFile;
114			SimInfo* entry_plug;
115
116			int lineNum;
117			char readLine[500];
118			char* eof_test;
119			char variant[100];
120			short int has_variant;
121			double bigSigma;
122
123	gezelter	1650	ifstrstream forceFile;
124			map<string, AtomType*> atomTypeMap;
125			char* ffPath_env;
126			char* ffPath;
127
128	gezelter	1490	};
129
130
131			class DUFF : public ForceFields{
132
133			public:
134			DUFF();
135			virtual ~DUFF();
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	gezelter	1628	void initForceField();
149	gezelter	1490
150			private:
151
152			void fastForward( char* stopText, char* searchOwner );
153			};
154
155			class LJFF : public ForceFields{
156
157			public:
158			LJFF();
159			virtual ~LJFF();
160
161
162			void readParams();
163			void cleanMe( void );
164
165			void initializeAtoms( int nAtoms, Atom** atomArray );
166			void initializeBonds( int nBonds, Bond** bondArray,
167			bond_pair* the_bonds );
168			void initializeBends( int nBends, Bend** bendArray,
169			bend_set* the_bends );
170			void initializeTorsions( int nTorsions, Torsion** torsionArray,
171			torsion_set* the_torsions );
172
173	gezelter	1628	void initForceField( );
174	gezelter	1490
175	gezelter	1650
176	gezelter	1490	private:
177
178			void fastForward( char* stopText, char* searchOwner );
179
180			};
181
182			class EAM_FF : public ForceFields{
183
184			public:
185			EAM_FF();
186			EAM_FF(char* the_variant);
187			virtual ~EAM_FF();
188
189
190			void readParams();
191			void cleanMe( void );
192
193			void initializeAtoms( int nAtoms, Atom** atomArray );
194			void initializeBonds( int nBonds, Bond** bondArray,
195			bond_pair* the_bonds );
196			void initializeBends( int nBends, Bend** bendArray,
197			bend_set* the_bends );
198			void initializeTorsions( int nTorsions, Torsion** torsionArray,
199			torsion_set* the_torsions );
200
201	gezelter	1628	void initForceField();
202	gezelter	1490
203			void calcRcut( void );
204	gezelter	1650
205	gezelter	1490	private:
206
207			void fastForward( char* stopText, char* searchOwner );
208
209			double eamRcut;
210			};
211
212			class WATER : public ForceFields{
213
214			public:
215			WATER();
216			virtual ~WATER();
217
218			void readParams();
219			void cleanMe( void );
220			void initializeAtoms( int nAtoms, Atom** atomArray );
221			void initializeBonds( int nBonds, Bond** bondArray,
222			bond_pair* the_bonds );
223			void initializeBends( int nBends, Bend** bendArray,
224			bend_set* the_bends );
225			void initializeTorsions( int nTorsions, Torsion** torsionArray,
226			torsion_set* the_torsions );
227	gezelter	1628	void initForceField();
228	gezelter	1490
229	gezelter	1650
230	gezelter	1490	private:
231
232			void fastForward( char* stopText, char* searchOwner );
233			void sectionSearch( char* secHead, char* stopText, char* searchOwner );
234
235			};
236
237	gezelter	1520	class Shapes_FF : public ForceFields{
238
239			public:
240	gezelter	1650	Shapes_FF() : ForceFields() {};
241			Shapes_FF(char* the_variant) : ForceFields(the_variant) {};
242	gezelter	1520	virtual ~Shapes_FF();
243
244	gezelter	1650	void readParams();
245	gezelter	1520	void cleanMe( void );
246
247			void initializeAtoms( int nAtoms, Atom** atomArray );
248			void initializeBonds( int nBonds, Bond** bondArray,
249			bond_pair* the_bonds );
250			void initializeBends( int nBends, Bend** bendArray,
251			bend_set* the_bends );
252			void initializeTorsions( int nTorsions, Torsion** torsionArray,
253			torsion_set* the_torsions );
254
255	gezelter	1628	void initForceField();
256	gezelter	1520
257	gezelter	1650	void parseShapeFile(string shapeFileName, ShapeAtomType* st);
258
259	gezelter	1520	void calcRcut( void );
260	chrisfen	1646
261	gezelter	1520	private:
262	gezelter	1650
263			double findLargestContactDistance(ShapeAtomType* st);
264	chrisfen	1646	double shapesRcut;
265	gezelter	1520
266			};
267
268
269	gezelter	1490	#endif
270