tblite
Light-weight tight-binding framework
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tblite.h File Reference

Provides convenience functionality for working with the C API bindings for tblite by including all relevant headers and defining general type generic macros for working with the object handles. More...

#include "tblite/error.h"
#include "tblite/container.h"
#include "tblite/context.h"
#include "tblite/double_dictionary.h"
#include "tblite/structure.h"
#include "tblite/calculator.h"
#include "tblite/solvation.h"
#include "tblite/result.h"
#include "tblite/table.h"
#include "tblite/param.h"
#include "tblite/version.h"

Go to the source code of this file.

Macros

#define tblite_delete(ptr)
 
#define tblite_check(ptr)
 

Detailed Description

Provides convenience functionality for working with the C API bindings for tblite by including all relevant headers and defining general type generic macros for working with the object handles.

Macro Definition Documentation

◆ tblite_check

#define tblite_check ( ptr)
Value:
_Generic((ptr), \
)(ptr)
TBLITE_API_ENTRY int TBLITE_API_CALL tblite_check_context(tblite_context ctx)
TBLITE_API_ENTRY int TBLITE_API_CALL tblite_check_error(tblite_error)
Check error handle status.
struct _tblite_error * tblite_error
Error instance.
Definition error.h:35
Proxy module for the calculation context related data types.
Definition context.f90:59

Generic macro to check for error status

Parameters
ptrOpaque object handle

◆ tblite_delete

#define tblite_delete ( ptr)
Value:
_Generic((ptr), \
tblite_double_dictionary: tblite_delete_double_dictionary,\
)(&ptr)
struct _tblite_calculator * tblite_calculator
Single point calculator.
Definition calculator.h:46
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_calculator(tblite_calculator *calc)
struct _tblite_container * tblite_container
Interaction container.
Definition container.h:31
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_container(tblite_container *cont)
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_context(tblite_context *ctx)
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_double_dictionary(tblite_double_dictionary *dict)
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_error(tblite_error *)
Delete an error handle object.
Defininition of the parametrization data format.
Definition param.f90:25
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_param(tblite_param *param)
struct _tblite_result * tblite_result
Container to for storing and handling calculation results.
Definition result.h:37
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_result(tblite_result *res)
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_structure(tblite_structure *mol)
struct _tblite_structure * tblite_structure
Definition structure.h:47
TBLITE_API_ENTRY void TBLITE_API_CALL tblite_delete_table(tblite_table *table)
struct _tblite_table * tblite_table
Definition table.h:36

Generic macro to free an object handle.

Parameters
ptrOpaque object handle