Gromacs
2024.3
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#include <gromacs/selection/selmethod.h>
Describes a selection method.
Any of the function pointers except the update call can be NULL if the operation is not required or not supported. In this case, corresponding function calls are skipped.
See the function pointer type documentation for details of how the functions should be implemented. More details on implementing new selection methods can be found on a separate page: Custom selection methods.
Public Attributes | |
const char * | name |
Name of the method. More... | |
e_selvalue_t | type |
Type which the method returns. More... | |
int | flags |
Flags to specify how the method should be handled. More... | |
int | nparams |
Number of parameters the method takes. More... | |
gmx_ana_selparam_t * | param |
Pointer to the array of parameter descriptions. More... | |
sel_datafunc | init_data |
Function for allocating and initializing internal data and parameters. More... | |
sel_posfunc | set_poscoll |
Function to set the position calculation collection. More... | |
sel_initfunc | init |
Function to do initialization based on topology and/or parameter values. More... | |
sel_outinitfunc | outinit |
Function to initialize output data structure. More... | |
sel_freefunc | free |
Function to free the internal data. More... | |
sel_framefunc | init_frame |
Function to initialize the calculation for a new frame. More... | |
sel_updatefunc | update |
Function to evaluate the value. More... | |
sel_updatefunc_pos | pupdate |
Function to evaluate the value using positions. More... | |
gmx_ana_selmethod_help_t | help |
Help data for the method. More... | |
int gmx_ana_selmethod_t::flags |
Flags to specify how the method should be handled.
See selmethod_flags for allowed values.
sel_freefunc gmx_ana_selmethod_t::free |
Function to free the internal data.
gmx_ana_selmethod_help_t gmx_ana_selmethod_t::help |
Help data for the method.
sel_initfunc gmx_ana_selmethod_t::init |
Function to do initialization based on topology and/or parameter values.
sel_datafunc gmx_ana_selmethod_t::init_data |
Function for allocating and initializing internal data and parameters.
sel_framefunc gmx_ana_selmethod_t::init_frame |
Function to initialize the calculation for a new frame.
const char* gmx_ana_selmethod_t::name |
Name of the method.
int gmx_ana_selmethod_t::nparams |
Number of parameters the method takes.
sel_outinitfunc gmx_ana_selmethod_t::outinit |
Function to initialize output data structure.
gmx_ana_selparam_t* gmx_ana_selmethod_t::param |
Pointer to the array of parameter descriptions.
sel_updatefunc_pos gmx_ana_selmethod_t::pupdate |
Function to evaluate the value using positions.
sel_posfunc gmx_ana_selmethod_t::set_poscoll |
Function to set the position calculation collection.
e_selvalue_t gmx_ana_selmethod_t::type |
Type which the method returns.
sel_updatefunc gmx_ana_selmethod_t::update |
Function to evaluate the value.