BALL
1.4.1
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#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>
Public Member Functions | |
MMFF94AtomTypeEquivalences () | |
MMFF94AtomTypeEquivalences (const MMFF94AtomTypeEquivalences &to_copy) | |
~MMFF94AtomTypeEquivalences () | |
void | clear () |
Clear method. | |
Index | getEquivalence (Position original, Position number) const |
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MMFF94ParametersBase () | |
Default constructor. | |
virtual | ~MMFF94ParametersBase () |
Destructor. | |
const MMFF94ParametersBase & | operator= (const MMFF94ParametersBase &) |
Assignment operator. | |
bool | isInitialized () |
bool | readParameters (Parameters &p, const String §ion) throw (Exception::FileNotFound) |
void | setEquivalences (const MMFF94AtomTypeEquivalences &equi) |
Protected Member Functions | |
virtual bool | setup_ (const vector< vector< String > > &) |
Protected Attributes | |
vector< vector< Position > > | equivalences_ |
vector< String > | names_ |
vector< bool > | exists_ |
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bool | is_initialized_ |
Size | number_expected_fields_ |
const MMFF94AtomTypeEquivalences * | equiv_ |
MMFF94 equivalences for atom types (see MMFFDEF.PAR)
Definition at line 86 of file MMFF94Parameters.h.
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | ) |
BALL::MMFF94AtomTypeEquivalences::MMFF94AtomTypeEquivalences | ( | const MMFF94AtomTypeEquivalences & | to_copy | ) |
BALL::MMFF94AtomTypeEquivalences::~MMFF94AtomTypeEquivalences | ( | ) |
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virtual |
Clear method.
Reimplemented from BALL::MMFF94ParametersBase.
Get an equivalence atom type for the given atom type.
number | between 1 and 4, 4 is the most general equivalence |
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protectedvirtual |
Reimplemented from BALL::MMFF94ParametersBase.
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protected |
Definition at line 113 of file MMFF94Parameters.h.
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protected |
Definition at line 115 of file MMFF94Parameters.h.
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protected |
Definition at line 114 of file MMFF94Parameters.h.