96 |
|
|
97 |
|
void DUFF::parse(const std::string& filename) { |
98 |
|
ifstrstream* ffStream; |
99 |
+ |
bool hasGBtypes; |
100 |
+ |
|
101 |
|
ffStream = openForceFieldFile(filename); |
102 |
|
|
103 |
|
spMan_.parse(*ffStream, *this); |
115 |
|
at->complete(); |
116 |
|
} |
117 |
|
|
118 |
+ |
hasGBtypes = false; |
119 |
+ |
for (at = atomTypeCont_.beginType(i); at != NULL; |
120 |
+ |
at = atomTypeCont_.nextType(i)) { |
121 |
+ |
if (at->isGayBerne()) |
122 |
+ |
hasGBtypes = true; |
123 |
+ |
} |
124 |
+ |
|
125 |
|
int isError = 0; |
126 |
|
|
127 |
+ |
if (hasGBtypes) { |
128 |
+ |
completeGBFF(&isError); |
129 |
+ |
} |
130 |
+ |
|
131 |
|
delete ffStream; |
132 |
|
|
133 |
|
} |