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+ * the research papers on the package. Check out http://www.gromacs.org.
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/*! \internal \file
* \brief
* Implements functions in selmethod.h.
*
- * \author Teemu Murtola <teemu.murtola@cbr.su.se>
+ * \author Teemu Murtola <teemu.murtola@gmail.com>
* \ingroup module_selection
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include "selmethod.h"
#include <ctype.h>
#include <stdarg.h>
-#include <macros.h>
-#include <string2.h>
-
-#include "gromacs/selection/selmethod.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/cstringutil.h"
+#include "gromacs/utility/exceptions.h"
#include "symrec.h"
extern gmx_ana_selmethod_t sm_resindex;
extern gmx_ana_selmethod_t sm_molindex;
extern gmx_ana_selmethod_t sm_atomname;
+extern gmx_ana_selmethod_t sm_pdbatomname;
extern gmx_ana_selmethod_t sm_atomtype;
extern gmx_ana_selmethod_t sm_resname;
extern gmx_ana_selmethod_t sm_insertcode;
{"mol", &sm_molindex},
{"molecule", &sm_molindex},
{NULL, &sm_atomname},
+ {"name", &sm_atomname},
+ {NULL, &sm_pdbatomname},
+ {"pdbname", &sm_pdbatomname},
{NULL, &sm_atomtype},
+ {"type", &sm_atomtype},
{NULL, &sm_resname},
{NULL, &sm_insertcode},
{NULL, &sm_chain},
*/
static bool
check_params(FILE *fp, const char *name, int nparams, gmx_ana_selparam_t param[],
- gmx_sel_symtab_t *symtab)
+ const gmx::SelectionParserSymbolTable &symtab)
{
bool bOk = true;
- gmx_sel_symrec_t *sym;
int i, j;
if (nparams > 0 && !param)
continue;
}
/* Check that the name does not conflict with a method */
- if (_gmx_sel_find_symbol(symtab, param[i].name, true))
+ if (symtab.findSymbol(param[i].name, true))
{
report_param_error(fp, name, param[i].name, "error: name conflicts with another method or a keyword");
bOk = false;
}
} /* End of parameter loop */
- /* Check parameters of existing methods */
- sym = _gmx_sel_first_symbol(symtab, SYMBOL_METHOD);
- while (sym)
+ /* Check parameters of existing methods */
+ gmx::SelectionParserSymbolIterator symbol
+ = symtab.beginIterator(gmx::SelectionParserSymbol::MethodSymbol);
+ while (symbol != symtab.endIterator())
{
- gmx_ana_selmethod_t *method = _gmx_sel_sym_value_method(sym);
- gmx_ana_selparam_t *param =
+ gmx_ana_selmethod_t *method = symbol->methodValue();
+ gmx_ana_selparam_t *param =
gmx_ana_selmethod_find_param(name, method);
if (param)
{
report_param_error(fp, method->name, param->name, "error: name conflicts with another method or a keyword");
bOk = false;
}
- sym = _gmx_sel_next_symbol(sym, SYMBOL_METHOD);
+ ++symbol;
}
return bOk;
}
report_error(fp, method->name, "error: outinit should be provided because the method has POS_VALUE");
bOk = false;
}
+ /* Check presence of outinit for variable output count methods */
+ if ((method->flags & SMETH_VARNUMVAL) && !method->outinit)
+ {
+ report_error(fp, method->name, "error: outinit should be provided because the method has SMETH_VARNUMVAL");
+ bOk = false;
+ }
/* Warn of dynamic callbacks in static methods */
if (!(method->flags & SMETH_MODIFIER))
{
return bOk;
}
-/*!
+/*! \brief
* Checks the validity of a selection method.
*
* \param[in] fp File handle to use for diagnostic messages
* compiler, and evaluation functions can deal with the method.
*/
static bool
-check_method(FILE *fp, gmx_ana_selmethod_t *method, gmx_sel_symtab_t *symtab)
+check_method(FILE *fp, gmx_ana_selmethod_t *method,
+ const gmx::SelectionParserSymbolTable &symtab)
{
bool bOk = true;
return bOk;
}
-/*!
+/*! \brief
* Checks the validity of a selection modifier method.
*
* \param[in] fp File handle to use for diagnostic messages
* compiler, and evaluation functions can deal with the method.
*/
static bool
-check_modifier(FILE *fp, gmx_ana_selmethod_t *method, gmx_sel_symtab_t *symtab)
+check_modifier(FILE *fp, gmx_ana_selmethod_t *method,
+ const gmx::SelectionParserSymbolTable &symtab)
{
bool bOk = true;
* All problems are described to \p stderr.
*/
int
-gmx_ana_selmethod_register(gmx_sel_symtab_t *symtab,
+gmx_ana_selmethod_register(gmx::SelectionParserSymbolTable *symtab,
const char *name, gmx_ana_selmethod_t *method)
{
bool bOk;
/* Check the method */
if (method->flags & SMETH_MODIFIER)
{
- bOk = check_modifier(stderr, method, symtab);
+ bOk = check_modifier(stderr, method, *symtab);
}
else
{
- bOk = check_method(stderr, method, symtab);
+ bOk = check_method(stderr, method, *symtab);
}
/* Try to register the method if everything is ok */
- if (bOk)
+ if (bOk)
{
- if (!_gmx_sel_add_method_symbol(symtab, name, method))
+ try
+ {
+ symtab->addMethod(name, method);
+ }
+ catch (const gmx::APIError &ex)
{
+ report_error(stderr, name, ex.what());
bOk = false;
}
}
* registered.
*/
int
-gmx_ana_selmethod_register_defaults(gmx_sel_symtab_t *symtab)
+gmx_ana_selmethod_register_defaults(gmx::SelectionParserSymbolTable *symtab)
{
size_t i;
- int rc;
- bool bOk;
+ int rc;
+ bool bOk;
bOk = true;
for (i = 0; i < asize(smtable_def); ++i)