#include <Params.h>
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const MMFFVdW * | operator() (const unsigned int atomType) const |
| Looks up the parameters for a particular key and returns them. More...
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Definition at line 1385 of file MMFF/Params.h.
◆ getMMFFVdW()
static MMFFVdWCollection* ForceFields::MMFF::MMFFVdWCollection::getMMFFVdW |
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const std::string & |
mmffVdW = "" | ) |
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static |
◆ operator()()
const MMFFVdW* ForceFields::MMFF::MMFFVdWCollection::operator() |
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const unsigned int |
atomType | ) |
const |
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inline |
Looks up the parameters for a particular key and returns them.
- Returns
- a pointer to the MMFFVdW object, NULL on failure.
Definition at line 1414 of file MMFF/Params.h.
double ForceFields::MMFF::MMFFVdWCollection::B |
◆ Beta
double ForceFields::MMFF::MMFFVdWCollection::Beta |
◆ DAEPS
double ForceFields::MMFF::MMFFVdWCollection::DAEPS |
◆ DARAD
double ForceFields::MMFF::MMFFVdWCollection::DARAD |
◆ power
double ForceFields::MMFF::MMFFVdWCollection::power |
gets a pointer to the singleton MMFFVdWCollection
- Parameters
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mmffVdW | (optional) a string with parameter data. See below for more information about this argument |
- Returns
- a pointer to the singleton MMFFVdWCollection
Notes:
- do not delete the pointer returned here
- if the singleton MMFFVdWCollection has already been instantiated and
mmffVdW
is empty, the singleton will be returned.
- if
mmffVdW
is empty and the singleton MMFFVdWCollection has not yet been instantiated, the default parameters (from Params.cpp) will be used.
- if
mmffVdW
is supplied, a new singleton will be instantiated. The current instantiation (if there is one) will be deleted.
Definition at line 1404 of file MMFF/Params.h.
The documentation for this class was generated from the following file: