/*!
* \param[in] sc Selection collection (used for position evaluation).
* \param[in] method Method to use for initialization.
* \param[in] params Pointer to the first parameter.
* \param[in] rpost Reference position type to use (NULL = default).
* \returns The created selection element.
*
* This function handles the creation of a \c t_selelem object for
* selection methods that take parameters.
*/
t_selelem *
_gmx_sel_init_method(gmx_ana_selcollection_t *sc, gmx_ana_selmethod_t *method,
t_selexpr_param *params, const char *rpost)
{
t_selelem *root;
int rc;
root = _gmx_selelem_create(SEL_EXPRESSION);
set_method(sc, root, method);
/* Process the parameters */
if (!_gmx_sel_parse_params(params, root->u.expr.method->nparams,
root->u.expr.method->param, root))
{
_gmx_selelem_free(root);
return NULL;
}
rc = set_refpos_type(sc->pcc, root, rpost);
if (rc != 0)
{
_gmx_selelem_free(root);
return NULL;
}
return root;
}
/*!
* \param[in] sc Selection collection (used for position evaluation).
* \param[in] method Method to use.
* \param[in] nargs Number of arguments for keyword matching.
* \param[in] args Pointer to the first argument.
* \param[in] rpost Reference position type to use (NULL = default).
* \returns The created selection element.
*
* This function handles the creation of a \c t_selelem object for
* selection methods that do not take parameters.
*/
t_selelem *
_gmx_sel_init_keyword(gmx_ana_selcollection_t *sc,
gmx_ana_selmethod_t *method, int nargs,
t_selexpr_value *args, const char *rpost)
{
t_selelem *root, *child;
t_selexpr_param *params, *param;
int rc;
if (method->nparams > 0)
{
gmx_bug("internal error");
return NULL;
}
root = _gmx_selelem_create(SEL_EXPRESSION);
child = root;
set_method(sc, child, method);
/* Initialize the evaluation of keyword matching if values are provided */
if (nargs > 0)
{
gmx_ana_selmethod_t *kwmethod;
switch (method->type)
{
case INT_VALUE: kwmethod = &sm_keyword_int; break;
case STR_VALUE: kwmethod = &sm_keyword_str; break;
default:
_gmx_selparser_error("unknown type for keyword selection");
goto on_error;
}
root = _gmx_selelem_create(SEL_EXPRESSION);
set_method(sc, root, kwmethod);
params = param = _gmx_selexpr_create_param(NULL);
param->nval = 1;
param->value = _gmx_selexpr_create_value_expr(child);
param = _gmx_selexpr_create_param(NULL);
param->nval = nargs;
param->value = args;
params->next = param;
if (!_gmx_sel_parse_params(params, root->u.expr.method->nparams,
root->u.expr.method->param, root))
{
_gmx_selparser_error("error in keyword selection initialization");
goto on_error;
}
}
rc = set_refpos_type(sc->pcc, child, rpost);
if (rc != 0)
{
goto on_error;
}
return root;
/* On error, free all memory and return NULL. */
on_error:
_gmx_selelem_free(root);
return NULL;
}
/*!
* \param[in] sc Selection collection.
* \param[in] left Selection element for the left hand side.
* \param[in] right Selection element for the right hand side.
* \param[in] cmpop String representation of the comparison operator.
* \returns The created selection element.
*
* This function handles the creation of a \c t_selelem object for
* comparison expressions.
*/
t_selelem *
_gmx_sel_init_comparison(gmx_ana_selcollection_t *sc,
t_selelem *left, t_selelem *right, char *cmpop)
{
t_selelem *sel;
t_selexpr_param *params, *param;
int rc;
sel = _gmx_selelem_create(SEL_EXPRESSION);
set_method(sc, sel, &sm_compare);
/* Create the parameter for the left expression */
params = param = _gmx_selexpr_create_param(left->v.type == INT_VALUE ? "int1" : "real1");
param->nval = 1;
param->value = _gmx_selexpr_create_value_expr(left);
/* Create the parameter for the right expression */
param = _gmx_selexpr_create_param(right->v.type == INT_VALUE ? "int2" : "real2");
param->nval = 1;
param->value = _gmx_selexpr_create_value_expr(right);
params->next = param;
/* Create the parameter for the operator */
param = _gmx_selexpr_create_param("op");
param->nval = 1;
param->value = _gmx_selexpr_create_value(STR_VALUE);
param->value->u.s = cmpop;
params->next->next = param;
if (!_gmx_sel_parse_params(params, sel->u.expr.method->nparams,
sel->u.expr.method->param, sel))
{
_gmx_selparser_error("error in comparison initialization");
_gmx_selelem_free(sel);
return NULL;
}
return sel;
}
/*!
* \param[out] selp Pointer to receive a pointer to the created selection
* element (set to NULL on error).
* \param[in] method Keyword selection method to evaluate.
* \param[in] param Parameter that gives the group to evaluate \p method in.
* \param[in] scanner Scanner data structure.
* \returns 0 on success, non-zero error code on error.
*
* Creates a \ref SEL_EXPRESSION selection element (pointer put in \c *selp)
* that evaluates the keyword method given by \p method in the group given by
* \p param.
*/
int
_gmx_sel_init_keyword_evaluator(t_selelem **selp, gmx_ana_selmethod_t *method,
t_selexpr_param *param, void *scanner)
{
t_selelem *sel;
t_methoddata_kweval *data;
gmx::MessageStringCollector *errors = _gmx_sel_lexer_error_reporter(scanner);
char buf[1024];
sprintf(buf, "In evaluation of '%s'", method->name);
gmx::MessageStringContext context(errors, buf);
if ((method->flags & (SMETH_SINGLEVAL | SMETH_VARNUMVAL))
|| method->outinit || method->pupdate)
{
_gmx_selexpr_free_params(param);
GMX_ERROR(gmx::eeInternalError,
"Unsupported keyword method for arbitrary group evaluation");
}
*selp = NULL;
sel = _gmx_selelem_create(SEL_EXPRESSION);
_gmx_selelem_set_method(sel, method, scanner);
snew(data, 1);
data->kwmethod = sel->u.expr.method;
data->kwmdata = sel->u.expr.mdata;
gmx_ana_index_clear(&data->g);
snew(sel->u.expr.method, 1);
memcpy(sel->u.expr.method, data->kwmethod, sizeof(gmx_ana_selmethod_t));
sel->u.expr.method->flags |= SMETH_VARNUMVAL;
sel->u.expr.method->init_data = NULL;
sel->u.expr.method->set_poscoll = NULL;
sel->u.expr.method->init = method->init ? &init_kweval : NULL;
sel->u.expr.method->outinit = &init_output_kweval;
sel->u.expr.method->free = &free_data_kweval;
sel->u.expr.method->init_frame = method->init_frame ? &init_frame_kweval : NULL;
sel->u.expr.method->update = &evaluate_kweval;
sel->u.expr.method->pupdate = NULL;
sel->u.expr.method->nparams = asize(smparams_kweval);
sel->u.expr.method->param = smparams_kweval;
_gmx_selelem_init_method_params(sel, scanner);
sel->u.expr.mdata = data;
sel->u.expr.method->param[0].val.u.g = &data->g;
sfree(param->name);
param->name = NULL;
if (!_gmx_sel_parse_params(param, sel->u.expr.method->nparams,
sel->u.expr.method->param, sel, scanner))
{
_gmx_selelem_free(sel);
return -1;
}
*selp = sel;
return 0;
}
/*!
* \param[in] sc Selection collection.
* \param[in] method Modifier to use for initialization.
* \param[in] params Pointer to the first parameter.
* \param[in] sel Selection element that the modifier should act on.
* \returns The created selection element.
*
* This function handles the creation of a \c t_selelem object for
* selection modifiers.
*/
t_selelem *
_gmx_sel_init_modifier(gmx_ana_selcollection_t *sc, gmx_ana_selmethod_t *method,
t_selexpr_param *params, t_selelem *sel)
{
t_selelem *root;
t_selelem *mod;
t_selexpr_param *vparam;
int i;
mod = _gmx_selelem_create(SEL_MODIFIER);
set_method(sc, mod, method);
if (method->type == NO_VALUE)
{
t_selelem *child;
child = sel;
while (child->next)
{
child = child->next;
}
child->next = mod;
root = sel;
}
else
{
vparam = _gmx_selexpr_create_param(NULL);
vparam->nval = 1;
vparam->value = _gmx_selexpr_create_value_expr(sel);
vparam->next = params;
params = vparam;
root = mod;
}
/* Process the parameters */
if (!_gmx_sel_parse_params(params, mod->u.expr.method->nparams,
mod->u.expr.method->param, mod))
{
if (mod->child != sel)
{
_gmx_selelem_free(sel);
}
_gmx_selelem_free(mod);
return NULL;
}
return root;
}
/*!
* \param[in] sc Selection collection.
* \param[in] expr Input selection element for the position calculation.
* \param[in] type Reference position type or NULL for default.
* \param[in] bSelPos Whether the element evaluates the positions for a
* selection.
* \returns The created selection element.
*
* This function handles the creation of a \c t_selelem object for
* evaluation of reference positions.
*/
t_selelem *
_gmx_sel_init_position(gmx_ana_selcollection_t *sc, t_selelem *expr,
const char *type, bool bSelPos)
{
t_selelem *root;
t_selexpr_param *params;
int flags;
root = _gmx_selelem_create(SEL_EXPRESSION);
set_method(sc, root, &sm_keyword_pos);
/* Selections use largest static group by default, while
* reference positions use the whole residue/molecule. */
flags = bSelPos ? POS_COMPLMAX : POS_COMPLWHOLE;
if (bSelPos && sc->bMaskOnly)
{
flags |= POS_MASKONLY;
}
/* FIXME: It would be better not to have the string here hardcoded. */
if (type[0] != 'a')
{
root->u.expr.method->flags |= SMETH_REQTOP;
}
_gmx_selelem_set_kwpos_type(type, flags, root->u.expr.mdata);
/* Create the parameters for the parameter parser. */
params = _gmx_selexpr_create_param(NULL);
params->nval = 1;
params->value = _gmx_selexpr_create_value_expr(expr);
/* Parse the parameters. */
if (!_gmx_sel_parse_params(params, root->u.expr.method->nparams,
root->u.expr.method->param, root))
{
_gmx_selelem_free(root);
return NULL;
}
return root;
}
