/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2009-2016, The GROMACS development team.
+ * Copyright (c) 2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
struct SelMethodEvalContext
{
//! Initializes the context with given values.
- SelMethodEvalContext(const gmx_mtop_t *top, t_trxframe *fr, const t_pbc *pbc)
- : top(top), fr(fr), pbc(pbc)
+ SelMethodEvalContext(const gmx_mtop_t* top, t_trxframe* fr, const t_pbc* pbc) :
+ top(top),
+ fr(fr),
+ pbc(pbc)
{
}
* Can be NULL if \ref SMETH_REQTOP or \ref SMETH_REQMASS is not set for
* the method.
*/
- const gmx_mtop_t *top;
+ const gmx_mtop_t* top;
/*! \brief
* Trajectory frame.
*
* For static methods that are evaluated based on topology information
* alone, this is `NULL`.
*/
- t_trxframe *fr;
+ t_trxframe* fr;
/*! \brief
* Periodic boundary condition information.
*
* Can be `NULL`, in which case PBC should not be used.
*/
- const t_pbc *pbc;
+ const t_pbc* pbc;
};
} // namespace gmx
*/
/*@{*/
//! If set, the method requires topology information.
-#define SMETH_REQTOP 1
+#define SMETH_REQTOP 1
//! If set, the method requires atom masses.
-#define SMETH_REQMASS 2
+#define SMETH_REQMASS 2
//! If set, the method can only be evaluated dynamically.
-#define SMETH_DYNAMIC 4
+#define SMETH_DYNAMIC 4
/*! \brief
* If set, the method evaluates to a single value.
*
* The default is that the method evaluates to a value for each input atom.
* Cannot be combined with \ref SMETH_VARNUMVAL.
*/
-#define SMETH_SINGLEVAL 8
+#define SMETH_SINGLEVAL 8
/*! \brief
* If set, the method evaluates to an arbitrary number of values.
*
* The default is that the method evaluates to a value for each input atom.
* Cannot be combined with \ref SMETH_SINGLEVAL or with \ref GROUP_VALUE.
*/
-#define SMETH_VARNUMVAL 16
+#define SMETH_VARNUMVAL 16
/*! \brief
* If set, the method evaluates to single-character strings.
*
* character in the strings in the output data structure and should not change
* the string pointers.
*/
-#define SMETH_CHARVAL 64
+#define SMETH_CHARVAL 64
/*! \brief
* If set, the method accepts unsorted atoms in its input parameters.
*
* The method type should be \ref GROUP_VALUE or \ref NO_VALUE .
* Cannot be combined with \ref SMETH_SINGLEVAL or \ref SMETH_VARNUMVAL .
*/
-#define SMETH_MODIFIER 256
+#define SMETH_MODIFIER 256
/*@}*/
/*! \brief
*
* If the method takes any parameters, this function must be provided.
*/
-typedef void *(*sel_datafunc)(int npar, gmx_ana_selparam_t *param);
+typedef void* (*sel_datafunc)(int npar, gmx_ana_selparam_t* param);
/*! \brief
* Sets the position calculation collection for the method.
*
* The pointer \p pcc should then be stored and used for initialization for
* any position calculation structures.
*/
-typedef void (*sel_posfunc)(gmx::PositionCalculationCollection *pcc, void *data);
+typedef void (*sel_posfunc)(gmx::PositionCalculationCollection* pcc, void* data);
/*! \brief
* Does initialization based on topology and/or parameter values.
*
* This function may be called multiple times for the same method if the
* method takes parameters with \ref SPAR_ATOMVAL set.
*/
-typedef void (*sel_initfunc)(const gmx_mtop_t *top, int npar,
- gmx_ana_selparam_t *param, void *data);
+typedef void (*sel_initfunc)(const gmx_mtop_t* top, int npar, gmx_ana_selparam_t* param, void* data);
/*! \brief
* Initializes output data structure.
*
* This function may be called multiple times for the same method if the
* method takes parameters with \ref SPAR_ATOMVAL set.
*/
-typedef void (*sel_outinitfunc)(const gmx_mtop_t *top, gmx_ana_selvalue_t *out,
- void *data);
+typedef void (*sel_outinitfunc)(const gmx_mtop_t* top, gmx_ana_selvalue_t* out, void* data);
/*! \brief
* Frees the internal data.
*
* Pointers set as the value pointer of \ref SPAR_ENUMVAL parameters should not
* be freed.
*/
-typedef void (*sel_freefunc)(void *data);
+typedef void (*sel_freefunc)(void* data);
/*! \brief
* Initializes the evaluation for a new frame.
* For static methods, it is called once, with \p fr and \p pbc set to
* NULL.
*/
-typedef void (*sel_framefunc)(const gmx::SelMethodEvalContext &context,
- void *data);
+typedef void (*sel_framefunc)(const gmx::SelMethodEvalContext& context, void* data);
/*! \brief
* Evaluates a selection method.
*
* contains such an atom in case the \p fr has been loaded from a trajectory
* that only contains a subset of the system.
*/
-typedef void (*sel_updatefunc)(const gmx::SelMethodEvalContext &context,
- gmx_ana_index_t *g, gmx_ana_selvalue_t *out,
- void *data);
+typedef void (*sel_updatefunc)(const gmx::SelMethodEvalContext& context,
+ gmx_ana_index_t* g,
+ gmx_ana_selvalue_t* out,
+ void* data);
/*! \brief
* Evaluates a selection method using positions.
*
* contains such an atom in case the \p fr has been loaded from a trajectory
* that only contains a subset of the system.
*/
-typedef void (*sel_updatefunc_pos)(const gmx::SelMethodEvalContext &context,
- gmx_ana_pos_t *pos, gmx_ana_selvalue_t *out,
- void *data);
+typedef void (*sel_updatefunc_pos)(const gmx::SelMethodEvalContext& context,
+ gmx_ana_pos_t* pos,
+ gmx_ana_selvalue_t* out,
+ void* data);
/*! \internal
* \brief
*
* If NULL, the name of the method is used.
*/
- const char *syntax;
+ const char* syntax;
/*! \brief
* Title for the help text in \p help.
*
* If NULL, the name of the method is used.
* Only used if `nlhelp > 0`.
*/
- const char *helpTitle;
+ const char* helpTitle;
/*! \brief
* Number of strings in \p help.
*
* Set to 0 if \p help is NULL.
*/
- int nlhelp;
+ int nlhelp;
/*! \brief
* Detailed help for the method.
*
* If there is no help available in addition to \p syntax, this can be set
* to NULL.
*/
- const char *const *help;
+ const char* const* help;
};
/*! \internal
struct gmx_ana_selmethod_t
{
/** Name of the method. */
- const char *name;
+ const char* name;
/** Type which the method returns. */
- e_selvalue_t type;
+ e_selvalue_t type;
/*! \brief
* Flags to specify how the method should be handled.
*
* See \ref selmethod_flags for allowed values.
*/
- int flags;
+ int flags;
/** Number of parameters the method takes. */
- int nparams;
+ int nparams;
/** Pointer to the array of parameter descriptions. */
- gmx_ana_selparam_t *param;
+ gmx_ana_selparam_t* param;
/** Function for allocating and initializing internal data and parameters. */
- sel_datafunc init_data;
+ sel_datafunc init_data;
/** Function to set the position calculation collection. */
- sel_posfunc set_poscoll;
+ sel_posfunc set_poscoll;
/** Function to do initialization based on topology and/or parameter values. */
- sel_initfunc init;
+ sel_initfunc init;
/** Function to initialize output data structure. */
- sel_outinitfunc outinit;
+ sel_outinitfunc outinit;
/** Function to free the internal data. */
- sel_freefunc free;
+ sel_freefunc free;
/** Function to initialize the calculation for a new frame. */
- sel_framefunc init_frame;
+ sel_framefunc init_frame;
/** Function to evaluate the value. */
- sel_updatefunc update;
+ sel_updatefunc update;
/** Function to evaluate the value using positions. */
- sel_updatefunc_pos pupdate;
+ sel_updatefunc_pos pupdate;
/** Help data for the method. */
gmx_ana_selmethod_help_t help;
};
/** Registers a selection method. */
-int
-gmx_ana_selmethod_register(gmx::SelectionParserSymbolTable *symtab,
- const char *name, gmx_ana_selmethod_t *method);
+int gmx_ana_selmethod_register(gmx::SelectionParserSymbolTable* symtab,
+ const char* name,
+ gmx_ana_selmethod_t* method);
/** Registers all selection methods in the library. */
-int
-gmx_ana_selmethod_register_defaults(gmx::SelectionParserSymbolTable *symtab);
+int gmx_ana_selmethod_register_defaults(gmx::SelectionParserSymbolTable* symtab);
/** Finds a parameter from a selection method by name. */
-gmx_ana_selparam_t *
-gmx_ana_selmethod_find_param(const char *name, gmx_ana_selmethod_t *method);
+gmx_ana_selparam_t* gmx_ana_selmethod_find_param(const char* name, gmx_ana_selmethod_t* method);
#endif
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