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#include "UseTheForce/ForceField.hpp" |
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#include "utils/simError.h" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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+ |
#include "UseTheForce/DarkSide/fForceOptions_interface.h" |
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#include "UseTheForce/DarkSide/switcheroo_interface.h" |
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namespace oopse { |
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|
|
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ForceField::ForceField() { |
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|
|
70 |
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ForceField::~ForceField() { |
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deleteAtypes(); |
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deleteSwitch(); |
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} |
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|
|
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AtomType* ForceField::getAtomType(const std::string &at) { |
255 |
|
|
256 |
|
} |
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|
|
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+ |
void ForceField::setFortranForceOptions(){ |
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+ |
ForceOptions theseFortranOptions; |
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+ |
forceFieldOptions_.makeFortranOptions(theseFortranOptions); |
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+ |
setfForceOptions(&theseFortranOptions); |
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} |
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} //end namespace oopse |