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Gromacs
2026.0-dev-20251107-70abc26
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Gromacs
2026.0-dev-20251107-70abc26
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Collaboration diagram for gmx_ana_poscalc_t:Data structure for position calculation.
Public Attributes | |
| e_poscalc_t | type |
| Type of calculation. More... | |
| int | flags |
| Flags for calculation options. More... | |
| e_index_t | itype |
| Type for the created indices. More... | |
| t_blocka | b |
| Block data for the calculation. | |
| int * | baseid |
Mapping from the blocks to the blocks of sbase. More... | |
| gmx_ana_index_t | gmax |
| Maximum evaluation group. | |
| gmx_ana_pos_t * | p |
| Position storage for calculations that are used as a base. More... | |
| bool | bEval |
| true if the positions have been evaluated for the current frame. More... | |
| gmx_ana_poscalc_t * | sbase |
| Base position data for this calculation. More... | |
| gmx_ana_poscalc_t * | next |
| Next structure in the linked list of calculations. More... | |
| gmx_ana_poscalc_t * | prev |
| Previous structure in the linked list of calculations. More... | |
| int | refcount |
| Number of references to this structure. More... | |
| gmx::PositionCalculationCollection::Impl * | coll |
| Collection this calculation belongs to. More... | |
| int* gmx_ana_poscalc_t::baseid |
Mapping from the blocks to the blocks of sbase.
If sbase is NULL, this field is also.
| bool gmx_ana_poscalc_t::bEval |
true if the positions have been evaluated for the current frame.
| gmx::PositionCalculationCollection::Impl* gmx_ana_poscalc_t::coll |
Collection this calculation belongs to.
| int gmx_ana_poscalc_t::flags |
Flags for calculation options.
| e_index_t gmx_ana_poscalc_t::itype |
Type for the created indices.
This field always agrees with the type that the user requested, but may differ from type.
| gmx_ana_poscalc_t* gmx_ana_poscalc_t::next |
Next structure in the linked list of calculations.
| gmx_ana_pos_t* gmx_ana_poscalc_t::p |
Position storage for calculations that are used as a base.
| gmx_ana_poscalc_t* gmx_ana_poscalc_t::prev |
Previous structure in the linked list of calculations.
| int gmx_ana_poscalc_t::refcount |
Number of references to this structure.
| gmx_ana_poscalc_t* gmx_ana_poscalc_t::sbase |
Base position data for this calculation.
If not NULL, the centers required by this calculation have already been calculated in sbase. The structure pointed by sbase is always a static calculation.
| e_poscalc_t gmx_ana_poscalc_t::type |
Type of calculation.
This field may differ from the type requested by the user, because it is changed internally to the most effective calculation. For example, if the user requests a COM calculation for residues consisting of single atoms, it is simply set to POS_ATOM. To provide a consistent interface to the user, the field itype should be used when information should be given out.
1.8.5