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gmx_ana_poscalc_t Struct Reference
+ Collaboration diagram for gmx_ana_poscalc_t:

Description

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_tp
 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_tsbase
 Base position data for this calculation. More...
 
gmx_ana_poscalc_tnext
 Next structure in the linked list of calculations. More...
 
gmx_ana_poscalc_tprev
 Previous structure in the linked list of calculations. More...
 
int refcount
 Number of references to this structure. More...
 
gmx::PositionCalculationCollection::Implcoll
 Collection this calculation belongs to. More...
 

Member Data Documentation

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.

See documentation of the flags.

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.


The documentation for this struct was generated from the following file: