#include <gromacs/gmxpreprocess/gpp_bond_atomtype.h>
Storage for all bonded atomtypes during simulation preprocessing.
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size_t | size () const |
| Get number of defined bond atom types.
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std::optional< const char * > | atomNameFromBondAtomType (int nt) const |
| Get name of atom from internal bond atom type number. More...
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std::optional< int > | bondAtomTypeFromName (const std::string &str) const |
| Get bond atom type index for atom type name if present in the database, or NOTSET. More...
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int | addBondAtomType (t_symtab *tab, const std::string &name) |
| Add a unique type to the database. More...
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bool | isSet (int nt) const |
| If a value is within the range of the current types or not. More...
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int PreprocessingBondAtomType::addBondAtomType |
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t_symtab * |
tab, |
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const std::string & |
name |
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) |
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Add a unique type to the database.
- Parameters
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[in] | tab | Symbol table. |
[in] | name | Atom name. |
- Returns
- Index to the type in the database. If the type shares a name with an existing type, return the index of that type.
std::optional< const char * > PreprocessingBondAtomType::atomNameFromBondAtomType |
( |
int |
nt | ) |
const |
Get name of atom from internal bond atom type number.
- Parameters
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[in] | nt | Internal number of atom type. |
- Returns
- The optional type name.
std::optional< int > PreprocessingBondAtomType::bondAtomTypeFromName |
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const std::string & |
str | ) |
const |
Get bond atom type index for atom type name if present in the database, or NOTSET.
- Todo:
- The code should be changed to instead use a gmx::compat version of std::optional to return a handle to the element being searched, or an empty optional construct if the entry has not been found.
- Parameters
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[in] | str | Input string to search type for. |
- Returns
- Optional atomtype as integer.
bool PreprocessingBondAtomType::isSet |
( |
int |
nt | ) |
const |
If a value is within the range of the current types or not.
- Parameters
-
- Returns
- True if value is in range.
The documentation for this class was generated from the following files: