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root/group/trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp
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Comparing trunk/OOPSE-3.0/src/UseTheForce/ForceFields.hpp (file contents):
Revision 1617 by chuckv, Wed Oct 20 20:46:20 2004 UTC vs.
Revision 1653 by gezelter, Wed Oct 27 00:01:29 2004 UTC

# Line 4 | Line 4
4   #define MK_STR(s) # s
5   #define STR_DEFINE(t, s) t = MK_STR(s)
6  
7 –
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 < #include "UseTheForce/fForceField.h"
24 < //#include "UseTheForce/fortranWrapDefines.hpp"
23 > using namespace std;
24 > using namespace oopse;
25  
26   class bond_pair{
27   public:
# Line 58 | Line 61 | class ForceFields{ (public)
61   class ForceFields{
62  
63   public:
64 <  ForceFields(){ frcFile = NULL; entry_plug = NULL; has_variant=0;}
65 <  ForceFields(char * theVariant ){ frcFile = NULL; entry_plug = NULL; has_variant=1; strcpy(variant, theVariant); }
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; }
# Line 76 | Line 96 | class ForceFields{ (public)
96                                  bend_set* the_bends ) = 0;
97    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
98                                     torsion_set* the_torsions ) = 0;
99 <  virtual void initForceField( int ljMixRule ) = 0;
99 >  virtual void initForceField() = 0;
100    virtual void initRestraints();
101    virtual void dumpzAngle();
102  
# Line 84 | Line 104 | class ForceFields{ (public)
104    virtual void setRcut( double LJrcut );
105    virtual void doForces( int calcPot, int calcStress );
106  
87 –  virtual double getAtomTypeMass(char* atomType) = 0;
88 –
89 –
107   protected:
108    
109 <  void initFortran( int ljMixPolicy, int useReactionField );
109 >  void initFortran( int useReactionField );
110    
94 –
111    FILE *frcFile;
112    SimInfo* entry_plug;
113    
114    int lineNum;
115    char readLine[500];
116    char* eof_test;
101 –  char variant[100];
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  
# Line 122 | Line 146 | class DUFF : public ForceFields{ (public)
146    void initializeTorsions( int nTorsions, Torsion** torsionArray,
147                             torsion_set* the_torsions );
148  
149 <  void initForceField( int ljMixRule );
126 <  double getAtomTypeMass(char* atomType);
149 >  void initForceField();
150  
151   private:
152    
# Line 148 | Line 171 | class LJFF : public ForceFields{ (public)
171    void initializeTorsions( int nTorsions, Torsion** torsionArray,
172                             torsion_set* the_torsions );
173  
174 <  void initForceField( int ljMixRule );
152 <  double getAtomTypeMass(char* atomType);
174 >  void initForceField( );
175  
176 +
177   private:
178  
179    void fastForward( char* stopText, char* searchOwner );
# Line 161 | Line 184 | class EAM_FF : public ForceFields{ (public)
184  
185   public:
186    EAM_FF();
187 <  EAM_FF(char* the_variant);
187 >  EAM_FF(string the_variant);
188    virtual ~EAM_FF();
189    
190  
# Line 176 | Line 199 | class EAM_FF : public ForceFields{ (public)
199    void initializeTorsions( int nTorsions, Torsion** torsionArray,
200                             torsion_set* the_torsions );
201  
202 <  void initForceField( int ljMixRule );
202 >  void initForceField();
203  
204    void calcRcut( void );
205 <  double getAtomTypeMass(char* atomType);
205 >
206   private:
207  
208    void fastForward( char* stopText, char* searchOwner );
# Line 202 | Line 225 | class WATER : public ForceFields{ (public)
225                          bend_set* the_bends );
226    void initializeTorsions( int nTorsions, Torsion** torsionArray,
227                             torsion_set* the_torsions );
228 <  void initForceField( int ljMixRule );
206 <  double getAtomTypeMass(char* atomType);
228 >  void initForceField();
229  
230 +
231   private:
232    
233    void fastForward( char* stopText, char* searchOwner );
# Line 215 | Line 238 | class Shapes_FF : public ForceFields{ (public)
238   class Shapes_FF : public ForceFields{
239  
240   public:
241 <  Shapes_FF();
242 <  Shapes_FF(char* the_variant);
241 >  Shapes_FF() : ForceFields() {};
242 >  Shapes_FF(char* the_variant) : ForceFields(the_variant) {};
243    virtual ~Shapes_FF();
244    
222 –
245    void readParams();
246    void cleanMe( void );
247  
# Line 231 | Line 253 | class Shapes_FF : public ForceFields{ (public)
253    void initializeTorsions( int nTorsions, Torsion** torsionArray,
254                             torsion_set* the_torsions );
255  
256 <  void initForceField( int ljMixRule );
256 >  void initForceField();
257  
258 +  void parseShapeFile(string shapeFileName, ShapeAtomType* st);
259 +
260    void calcRcut( void );
261 <  double getAtomTypeMass(char* atomType);
261 >
262   private:
263  
264 <  void fastForward( char* stopText, char* searchOwner );
241 <  
264 >  double findLargestContactDistance(ShapeAtomType* st);
265    double shapesRcut;
266 +
267   };
268  
269  

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