66 |
|
|
67 |
|
virtual ~ForceField(){} |
68 |
|
|
69 |
< |
void setVariant(const std::string &variant) { |
70 |
< |
hasVariant_ = true; |
71 |
< |
variant_ = variant; |
69 |
> |
std::string getForceFieldFileName() { |
70 |
> |
return forceFieldFileName_; |
71 |
|
} |
72 |
+ |
|
73 |
+ |
void setForceFieldFileName(const std::string& filename) { |
74 |
+ |
forceFieldFileName_ = filename; |
75 |
+ |
} |
76 |
|
|
77 |
|
virtual void parse(const std::string& filename) = 0; |
78 |
|
|
128 |
|
|
129 |
|
private: |
130 |
|
std::string ffPath_; |
128 |
– |
bool hasVariant_; |
129 |
– |
std::string variant_; |
131 |
|
|
132 |
|
std::string wildCardAtomTypeName_; |
133 |
|
|
134 |
+ |
std::string forceFieldFileName_; |
135 |
|
}; |
136 |
|
|
137 |
|
|