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root/group/branches/new_design/OOPSE-2.0/src/UseTheForce/ForceField.hpp
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Comparing branches/new_design/OOPSE-2.0/src/UseTheForce/ForceField.hpp (file contents):
Revision 1735 by tim, Fri Nov 12 17:40:03 2004 UTC vs.
Revision 1740 by tim, Mon Nov 15 23:00:32 2004 UTC

# Line 37 | Line 37
37   #define MK_STR(s) # s
38   #define STR_DEFINE(t, s) t = MK_STR(s)
39  
40 + #include <string>
41   #include <utilities>
42  
43   #include "utils/Tuple.hpp"
# Line 62 | Line 63 | class ForceField{
63              hasVariant_ = true;
64              variant_ = variant;
65          }
66 <        virtual void readParams() = 0;  
66 >        
67 >        virtual void parse(const std::string& filename) = 0;  
68  
69          AtomType* getAtomType(const std::string &at);
70          BondType* getBondType(const std::string &at1, const std::string &at2);
# Line 71 | Line 73 | class ForceField{
73          TorsionType* getTorsionType(const std::string &at1, const std::string &at2,
74                                            const std::string &at3, const std::string &at4);
75  
76 +        //avoid make virtual function public
77 +        //Herb Sutter and Andrei Alexandrescu, C++ coding Standards, Addision-Wesley
78          virtual double getRcutFromAtomType(AtomType* at);
79  
80          std::string getWildCard() {
# Line 90 | Line 94 | class ForceField{
94          void addTorsionType(const std::string &at1, const std::string &at2,
95                                            const std::string &at3, const std::string &at4, TorsionType* torsionType);
96  
97 +        ifstrstream* openForceFieldFile(const std::string& filename);
98      private:  
99          std::string ffPath_;
95 –        ifstrstream forceFile_;
100          bool hasVariant_;
101          std::string variant_;
102  

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