67 |
|
setForceFieldFileName("DUFF2.frc"); |
68 |
|
|
69 |
|
//The order of adding section parsers is important. |
70 |
+ |
//OptionSectionParser must come first to set options for other parsers |
71 |
|
//DirectionalAtomTypesSectionParser should be added before |
72 |
|
//AtomTypesSectionParser, and these two section parsers will actually |
73 |
|
//create "real" AtomTypes (AtomTypesSectionParser will create AtomType and |
80 |
|
//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
81 |
|
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
82 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
83 |
< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
83 |
> |
spMan_.push_back(new DirectionalAtomTypesSectionParser(forceFieldOptions_)); |
84 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
85 |
< |
spMan_.push_back(new LennardJonesAtomTypesSectionParser()); |
86 |
< |
spMan_.push_back(new ChargeAtomTypesSectionParser()); |
87 |
< |
spMan_.push_back(new MultipoleAtomTypesSectionParser()); |
88 |
< |
spMan_.push_back(new StickyAtomTypesSectionParser()); |
89 |
< |
spMan_.push_back(new StickyPowerAtomTypesSectionParser()); |
90 |
< |
spMan_.push_back(new GayBerneAtomTypesSectionParser()); |
91 |
< |
spMan_.push_back(new BondTypesSectionParser()); |
92 |
< |
spMan_.push_back(new BendTypesSectionParser()); |
93 |
< |
spMan_.push_back(new TorsionTypesSectionParser()); |
85 |
> |
spMan_.push_back(new LennardJonesAtomTypesSectionParser(forceFieldOptions_)); |
86 |
> |
spMan_.push_back(new ChargeAtomTypesSectionParser(forceFieldOptions_)); |
87 |
> |
spMan_.push_back(new MultipoleAtomTypesSectionParser(forceFieldOptions_)); |
88 |
> |
spMan_.push_back(new StickyAtomTypesSectionParser(forceFieldOptions_)); |
89 |
> |
spMan_.push_back(new StickyPowerAtomTypesSectionParser(forceFieldOptions_)); |
90 |
> |
spMan_.push_back(new GayBerneAtomTypesSectionParser(forceFieldOptions_)); |
91 |
> |
spMan_.push_back(new BondTypesSectionParser(forceFieldOptions_)); |
92 |
> |
spMan_.push_back(new BendTypesSectionParser(forceFieldOptions_)); |
93 |
> |
spMan_.push_back(new TorsionTypesSectionParser(forceFieldOptions_)); |
94 |
|
|
95 |
|
} |
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 |
|
} |