Gromacs
2024.4
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#include "gmxpre.h"
#include "gromacs/math/vec.h"
#include "gromacs/selection/position.h"
#include "gromacs/utility/arraysize.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/smalloc.h"
#include "selmethod.h"
#include "selmethod_impl.h"
Implements the merge
and plus
selection modifiers.
Classes | |
struct | methoddata_merge |
Data structure for the merging selection modifiers. More... | |
Typedefs | |
typedef struct methoddata_merge | t_methoddata_merge |
Data structure for the merging selection modifiers. More... | |
Functions | |
static void * | init_data_merge (int npar, gmx_ana_selparam_t *param) |
Allocates data for the merging selection modifiers. More... | |
static void | init_merge (const gmx_mtop_t *top, int npar, gmx_ana_selparam_t *param, void *data) |
Initializes data for the merging selection modifiers. More... | |
static void | init_output_merge (const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data) |
Initializes output for the merge selection modifier. More... | |
static void | init_output_plus (const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data) |
Initializes output for the plus selection modifier. More... | |
static void | free_data_merge (void *data) |
Frees the memory allocated for the merging selection modifiers. More... | |
static void | evaluate_merge (const gmx::SelMethodEvalContext &context, gmx_ana_pos_t *p, gmx_ana_selvalue_t *out, void *data) |
Evaluates the merge selection modifier. More... | |
static void | evaluate_plus (const gmx::SelMethodEvalContext &context, gmx_ana_pos_t *p, gmx_ana_selvalue_t *out, void *data) |
Evaluates the plus selection modifier. More... | |
static void | init_output_common (const gmx_mtop_t *top, gmx_ana_selvalue_t *out, void *data) |
Does common initialization to all merging modifiers. More... | |
Variables | |
static gmx_ana_selparam_t | smparams_merge [] |
Parameters for the merging selection modifiers. More... | |
static const char | helptitle_merge [] = "Merging selections" |
Help title for the merging selection modifiers. | |
static const char *const | help_merge [] |
Help text for the merging selection modifiers. More... | |
gmx_ana_selmethod_t | sm_merge |
Selection method data for the plus modifier. More... | |
gmx_ana_selmethod_t | sm_plus |
Selection method data for the plus modifier. More... | |
typedef struct methoddata_merge t_methoddata_merge |
Data structure for the merging selection modifiers.
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static |
Evaluates the merge
selection modifier.
[in] | context | Not used. |
[in] | p | Positions to merge (should point to data->p1 ). |
[out] | out | Output data structure (out->u.p is used). |
[in] | data | Should point to a t_methoddata_merge . |
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static |
Evaluates the plus
selection modifier.
[in] | context | Not used. |
[in] | p | Positions to merge (should point to data->p1 ). |
[out] | out | Output data structure (out->u.p is used). |
[in] | data | Should point to a t_methoddata_merge . |
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static |
Frees the memory allocated for the merging selection modifiers.
data | Data to free (should point to a t_methoddata_merge ). |
Frees the memory allocated for t_methoddata_merge
.
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static |
Allocates data for the merging selection modifiers.
[in] | npar | Should be 2 for plus and 3 for merge . |
[in,out] | param | Method parameters (should point to a copy of smparams_merge). |
t_methoddata_merge
).Allocates memory for a t_methoddata_merge
structure.
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static |
Initializes data for the merging selection modifiers.
[in] | top | Not used. |
[in] | npar | Not used (should be 2 or 3). |
[in] | param | Method parameters (should point to smparams_merge). |
[in] | data | Should point to a t_methoddata_merge . |
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static |
Does common initialization to all merging modifiers.
[in] | top | Topology data structure. |
[in,out] | out | Pointer to output data structure. |
[in,out] | data | Should point to t_methoddata_merge . |
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static |
Initializes output for the merge
selection modifier.
[in] | top | Topology data structure. |
[in,out] | out | Pointer to output data structure. |
[in,out] | data | Should point to t_methoddata_merge . |
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static |
Initializes output for the plus
selection modifier.
[in] | top | Topology data structure. |
[in,out] | out | Pointer to output data structure. |
[in,out] | data | Should point to t_methoddata_merge . |
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static |
Help text for the merging selection modifiers.
gmx_ana_selmethod_t sm_merge |
Selection method data for the plus
modifier.
gmx_ana_selmethod_t sm_plus |
Selection method data for the plus
modifier.
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static |
Parameters for the merging selection modifiers.