#include "gmxpre.h"
#include <cmath>
#include <cstdio>
#include "gromacs/math/utilities.h"
#include "gromacs/selection/indexutil.h"
#include "gromacs/selection/selparam.h"
#include "gromacs/selection/selvalue.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
#include "keywords.h"
#include "selmethod.h"

Include dependency graph for sm_compare.cpp:

Description

Implements internal selection method for comparison expressions.

Author: Teemu Murtola teemu.nosp@m..mur.nosp@m.tola@.nosp@m.gmai.nosp@m.l.com

Classes
struct	t_compare_value
	Data structure for comparison expression operand values. More...

struct	t_methoddata_compare
	Data structure for comparison expression evaluation. More...

Macros
#define	CMP_SINGLEVAL 1
	The operand has a single value. More...

#define	CMP_DYNAMICVAL 2
	The operand value is dynamic. More...

#define	CMP_REALVAL 4
	The value is real. More...

#define	CMP_ALLOCINT 16
	The integer array is allocated. More...

#define	CMP_ALLOCREAL 32
	The real array is allocated. More...

Enumerations
enum	e_comparison_t { CMP_INVALID, CMP_LESS, CMP_LEQ, CMP_GTR, CMP_GEQ, CMP_EQUAL, CMP_NEQ }
	Defines the comparison operator for comparison expressions. More...

Functions
static void *	init_data_compare (int npar, gmx_ana_selparam_t *param)
	Allocates data for comparison expression evaluation. More...

static void	init_compare (const gmx_mtop_t top, int npar, gmx_ana_selparam_t param, void *data)
	Initializes data for comparison expression evaluation. More...

static void	free_data_compare (void *data)
	Frees the memory allocated for comparison expression evaluation. More...

static void	evaluate_compare (const gmx::SelMethodEvalContext &context, gmx_ana_index_t g, gmx_ana_selvalue_t out, void *data)
	Evaluates comparison expressions. More...

static e_comparison_t	comparison_type (const char *str)
	Returns a `e_comparison_t` value corresponding to an operator. More...

static const char *	comparison_type_str (e_comparison_t cmpt)
	Returns a string corresponding to a `e_comparison_t` value. More...

void	_gmx_selelem_print_compare_info (FILE fp, void data)
	Prints information about a comparison expression. More...

static e_comparison_t	reverse_comparison_type (e_comparison_t type)
	Reverses a comparison operator. More...

static int	init_comparison_value (t_compare_value *val, gmx_ana_selparam_t param[2])
	Initializes the value storage for comparison expression. More...

static void	convert_int_real (int n, t_compare_value *val)
	Converts an integer value to floating point. More...

static void	convert_real_int (int n, t_compare_value *val, e_comparison_t cmpt, bool bRight)
	Converts a floating point value to integer. More...

static void	evaluate_compare_int (gmx_ana_index_t g, gmx_ana_selvalue_t out, void *data)
	Implementation for evaluate_compare() for integer values. More...

static void	evaluate_compare_real (gmx_ana_index_t g, gmx_ana_selvalue_t out, void *data)
	Implementation for evaluate_compare() if either value is non-integer. More...

Variables
static gmx_ana_selparam_t	smparams_compare []
	Parameters for comparison expression evaluation. More...

gmx_ana_selmethod_t	sm_compare
	Selection method data for comparison expression evaluation. More...

Macro Definition Documentation

#define CMP_ALLOCINT 16

The integer array is allocated.

#define CMP_ALLOCREAL 32

The real array is allocated.

#define CMP_DYNAMICVAL 2

The operand value is dynamic.

#define CMP_REALVAL 4

The value is real.

#define CMP_SINGLEVAL 1

The operand has a single value.

Enumeration Type Documentation

enum e_comparison_t

Defines the comparison operator for comparison expressions.

Enumerator
CMP_INVALID	Indicates an error.
CMP_LESS	'<'
CMP_LEQ	'<='
CMP_GTR	'>'
CMP_GEQ	'>='
CMP_EQUAL	'=='
CMP_NEQ	'!='

Function Documentation

void _gmx_selelem_print_compare_info	(	FILE *	fp,
		void *	data
	)

Prints information about a comparison expression.

Parameters

[in]	fp	File to receive the output.
[in]	data	Should point to a `t_methoddata_compare`.

static e_comparison_t comparison_type ( const char * str )

static

Returns a e_comparison_t value corresponding to an operator.

Parameters

[in] str String to process.

Returns: The comparison type corresponding to the first one or two characters of str.

str can contain any number of characters; only the first two are used. If the beginning of str does not match any of the recognized types, CMP_INVALID is returned.

static const char* comparison_type_str ( e_comparison_t cmpt )

static

Returns a string corresponding to a e_comparison_t value.

Parameters

[in] cmpt Comparison type to convert.

Returns: Pointer to a string that corresponds to cmpt.

The return value points to a string constant and should not be free'd.

The function returns NULL if cmpt is not one of the valid values.

static void convert_int_real	(	int	n,
		t_compare_value *	val
	)

static

Converts an integer value to floating point.

Parameters

[in]	n	Number of values in the `val->u` array.
[in,out]	val	Value to convert.

static void convert_real_int	(	int	n,
		t_compare_value *	val,
		e_comparison_t	cmpt,
		bool	bRight
	)

static

Converts a floating point value to integer.

Parameters

[in]	n	Number of values in the `val->u` array.
[in,out]	val	Value to convert.
[in]	cmpt	Comparison operator type.
[in]	bRight	true if `val` appears on the right hand size of `cmpt`.

Returns: 0 on success, EINVAL on error.

The values are rounded such that the same comparison operator can be used.

static void evaluate_compare	(	const gmx::SelMethodEvalContext &	context,
		gmx_ana_index_t *	g,
		gmx_ana_selvalue_t *	out,
		void *	data
	)

static

Evaluates comparison expressions.

Parameters

[in]	context	Not used.
[in]	g	Evaluation index group.
[out]	out	Output data structure (`out->u.g` is used).
[in]	data	Should point to a `t_methoddata_compare`.

static void evaluate_compare_int	(	gmx_ana_index_t *	g,
		gmx_ana_selvalue_t *	out,
		void *	data
	)

static

Implementation for evaluate_compare() for integer values.

Parameters

[in]	g	Evaluation index group.
[out]	out	Output data structure (`out->u.g` is used).
[in]	data	Should point to a `t_methoddata_compare`.

static void evaluate_compare_real	(	gmx_ana_index_t *	g,
		gmx_ana_selvalue_t *	out,
		void *	data
	)

static

Implementation for evaluate_compare() if either value is non-integer.

Parameters

[in]	g	Evaluation index group.
[out]	out	Output data structure (`out->u.g` is used).
[in]	data	Should point to a `t_methoddata_compare`.

Left value is assumed to be real-valued; right value can be either. This is ensured by the initialization method.

static void free_data_compare ( void * data )

static

Frees the memory allocated for comparison expression evaluation.

Parameters

data	Data to free (should point to a `t_methoddata_compare`).

Frees the memory allocated for t_methoddata_compare.

static void init_compare	(	const gmx_mtop_t *	top,
		int	npar,
		gmx_ana_selparam_t *	param,
		void *	data
	)

static

Initializes data for comparison expression evaluation.

Parameters

[in]	top	Not used.
[in]	npar	Not used (should be 5).
[in]	param	Method parameters (should point to smparams_compare).
[in]	data	Should point to a `t_methoddata_compare`.

Returns: 0 if the input data is valid, -1 on error.

static int init_comparison_value	(	t_compare_value *	val,
		gmx_ana_selparam_t	param[2]
	)

static

Initializes the value storage for comparison expression.

Parameters

[out]	val	Value structure to initialize.
[in]	param	Parameters to use for initialization.

Returns: The number of values provided for the value, 0 on error.

static void * init_data_compare	(	int	npar,
		gmx_ana_selparam_t *	param
	)

static

Allocates data for comparison expression evaluation.

Parameters

[in]	npar	Not used (should be 5).
[in,out]	param	Method parameters (should point to a copy of smparams_compare).

Returns: Pointer to the allocated data (t_methoddata_compare).

Allocates memory for a t_methoddata_compare structure.

static e_comparison_t reverse_comparison_type ( e_comparison_t type )

static

Reverses a comparison operator.

Parameters

[in] type Comparison operator to reverse.

Returns: The correct comparison operator that equals type when the left and right sides are interchanged.

Variable Documentation

gmx_ana_selmethod_t sm_compare

Initial value:

= {
    "cmp",
    GROUP_VALUE,
     8 ,
    asize(smparams_compare),
    smparams_compare,
    &init_data_compare,
    nullptr,
    &init_compare,
    nullptr,
    &free_data_compare,
    nullptr,
    &evaluate_compare,
    nullptr,
    { nullptr, nullptr, 0, nullptr },
}

Selection method data for comparison expression evaluation.

gmx_ana_selparam_t smparams_compare[]

static

Initial value:

= {
    { "int1", { INT_VALUE, -1, { nullptr } }, nullptr,  2  |  4  |  32  },
    { "real1", { REAL_VALUE, -1, { nullptr } }, nullptr,  2  |  4  |  32  },
    { "op", { STR_VALUE, 1, { nullptr } }, nullptr, 0 },
    { "int2", { INT_VALUE, -1, { nullptr } }, nullptr,  2  |  4  |  32  },
    { "real2", { REAL_VALUE, -1, { nullptr } }, nullptr,  2  |  4  |  32  },
}

Parameters for comparison expression evaluation.

Description

Classes

Macros

Enumerations

Functions

Variables

Macro Definition Documentation

Enumeration Type Documentation

Function Documentation

Variable Documentation