| 56 |
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#include "io/BondTypesSectionParser.hpp" |
| 57 |
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#include "io/BendTypesSectionParser.hpp" |
| 58 |
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#include "io/TorsionTypesSectionParser.hpp" |
| 59 |
+ |
#include "io/OptionSectionParser.hpp" |
| 60 |
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#include "UseTheForce/ForceFieldCreator.hpp" |
| 61 |
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|
| 62 |
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namespace oopse { |
| 67 |
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setForceFieldFileName("DUFF2.frc"); |
| 68 |
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|
| 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 |
| 79 |
|
//parsers. Make sure they are added after DirectionalAtomTypesSectionParser |
| 80 |
|
//and AtomTypesSectionParser. The order of BondTypesSectionParser, |
| 81 |
|
//BendTypesSectionParser and TorsionTypesSectionParser are not important. |
| 82 |
< |
spMan_.push_back(new DirectionalAtomTypesSectionParser()); |
| 82 |
> |
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 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; |
| 114 |
– |
completeGayBerneFF(&isError); |
| 126 |
|
|
| 127 |
+ |
if (hasGBtypes) { |
| 128 |
+ |
completeGBFF(&isError); |
| 129 |
+ |
} |
| 130 |
+ |
|
| 131 |
|
delete ffStream; |
| 132 |
|
|
| 133 |
|
} |
