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" |
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); |
73 |
|
TorsionType* getTorsionType(const std::string &at1, const std::string &at2, |
74 |
|
const std::string &at3, const std::string &at4); |
75 |
|
|
76 |
< |
double getRcutForAtomType(AtomType* at); |
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() { |
81 |
|
return wildCardAtomTypeName_; |
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 |
|
|