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root/group/trunk/OOPSE-2.0/src/UseTheForce/ForceFields.hpp
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Comparing trunk/OOPSE-2.0/src/UseTheForce/ForceFields.hpp (file contents):
Revision 1653 by gezelter, Wed Oct 27 00:01:29 2004 UTC vs.
Revision 1772 by chrisfen, Tue Nov 23 22:48:31 2004 UTC

# Line 62 | Line 62 | class ForceFields{ (public)
62  
63   public:
64    ForceFields(){
65 +
66 +    char* force_param_path;
67      frcFile = NULL;
68      entry_plug = NULL;
69      has_variant=0;
70 <    ffPath = getenv("FORCE_PARAM_PATH");
70 >
71 >    force_param_path = getenv("FORCE_PARAM_PATH");
72 >    if (force_param_path != NULL) {
73 >      ffPath = force_param_path;
74 >    } else {
75 >      ffPath = "";
76 >    }
77 >
78      if( ffPath.empty() ) {
79        STR_DEFINE(ffPath, FRC_PATH );
80      }  
81    }
82 <  ForceFields(string theVariant){
82 >  ForceFields(const string &theVariant){
83 >    char* force_param_path;
84      frcFile = NULL;
85      entry_plug = NULL;
86      has_variant=1;
87      variant = theVariant;
88 <    ffPath = getenv("FORCE_PARAM_PATH");
88 >
89 >    force_param_path = getenv("FORCE_PARAM_PATH");
90 >    if (force_param_path != NULL) {
91 >      ffPath = force_param_path;
92 >    } else {
93 >      ffPath = "";
94 >    }
95 >
96      if( ffPath.empty() ) {
97        STR_DEFINE(ffPath, FRC_PATH );
98      }  
# Line 97 | Line 114 | class ForceFields{ (public)
114    virtual void initializeTorsions( int nTorsions, Torsion** torsionArray,
115                                     torsion_set* the_torsions ) = 0;
116    virtual void initForceField() = 0;
100 –  virtual void initRestraints();
101 –  virtual void dumpzAngle();
117  
118    virtual void calcRcut( void );
119    virtual void setRcut( double LJrcut );
# Line 183 | Line 198 | class EAM_FF : public ForceFields{ (public)
198   class EAM_FF : public ForceFields{
199  
200   public:
201 +
202    EAM_FF();
203 <  EAM_FF(string the_variant);
203 >  EAM_FF(const string &theVariant);
204 >
205    virtual ~EAM_FF();
206    
190 –
207    void readParams();
208    void cleanMe( void );
209  
# Line 239 | Line 255 | class Shapes_FF : public ForceFields{ (public)
255  
256   public:
257    Shapes_FF() : ForceFields() {};
258 <  Shapes_FF(char* the_variant) : ForceFields(the_variant) {};
258 >  Shapes_FF(const string &the_variant) : ForceFields(the_variant) {};
259    virtual ~Shapes_FF();
260    
261    void readParams();
# Line 255 | Line 271 | class Shapes_FF : public ForceFields{ (public)
271  
272    void initForceField();
273  
258 –  void parseShapeFile(string shapeFileName, ShapeAtomType* st);
259 –
274    void calcRcut( void );
275  
276 +  void parseShapeFile(string shapeFileName, ShapeAtomType* st);
277 +
278   private:
279  
280    double findLargestContactDistance(ShapeAtomType* st);
281 +  double findCutoffDistance(ShapeAtomType* st);
282    double shapesRcut;
283 +  double bigContact;
284  
285   };
286  

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