C++ wrapper for plumed. More...

#include <Plumed.h>

Classes
class	add_buffer_to

class	CString

class	Exception
	Base class used to rethrow PLUMED exceptions. More...

class	ExceptionDebug
	Used to rethrow a PLMD::ExceptionDebug. More...

class	ExceptionError
	Used to rethrow a PLMD::ExceptionError. More...

class	ExceptionTypeError
	Thrown when a wrong pointer is passed to the PLUMED interface. More...

class	finalize_plumed_error
	Internal class to simplify plumed_error finalization. More...

class	Invalid
	Thrown when trying to access an invalid plumed object. More...

class	LeptonException
	Class used to rethrow Lepton exceptions. More...

class	rethrow_nested
	Internal class used by exception_dispatch. More...

class	rethrow_not_nested
	Internal class used by exception_dispatch. More...

class	SafePtr
	Small class that wraps plumed_safeptr in order to make its initialization easier. More...

struct	SizeLike
	Small structure used to pass elements of a shape initializer_list. More...

Public Member Functions
	Plumed () noexcept
	Constructor. More...

	Plumed (const char *c) noexcept
	Clone a Plumed object from a FORTRAN char* handler. More...

	Plumed (const Plumed &p) noexcept
	Copy constructor. More...

	Plumed (Plumed &&p) noexcept
	Move constructor. More...

	Plumed (plumed p) noexcept
	Clone a Plumed object from a C plumed structure. More...

	Plumed (void *v) noexcept
	Create a reference from a void* pointer. More...

virtual	~Plumed () noexcept
	Destructor. More...

template<typename Key >
void	cmd (Key &&key)
	Send a command to this plumed object. More...

template<typename Key , typename T >
void	cmd (Key &&key, T &&val)
	Send a command to this plumed object. More...

template<typename Key , typename T >
void	cmd (Key &&key, T val, __PLUMED_WRAPPER_STD size_t shape)
	Send a command to this plumed object. More...

template<typename Key , typename T , typename I , typename std::enable_if< std::is_integral< I >::value, int >::type = 0>
void	cmd (Key &&key, T *val, I nelem)
	Send a command to this plumed object. More...

template<typename Key , typename T >
void	cmd (Key &&key, T *val, std::initializer_list< SizeLike > shape)
	Send a command to this plumed object. More...

Plumed &	decref () noexcept
	Decrease reference counter. More...

Plumed &	incref () noexcept
	Increase reference counter. More...

	operator bool () const noexcept
	Same as valid(). More...

	operator plumed () const noexcept
	Retrieve the C plumed structure for this object. More...

Plumed &	operator= (const Plumed &p) noexcept
	Assignment operator. More...

Plumed &	operator= (Plumed &&p) noexcept
	Move assignment. More...

void	toFortran (char *c) const noexcept
	Retrieve a FORTRAN handler for this object. More...

void *	toVoid () const noexcept
	Retrieve a void* handler for this object. More...

int	useCount () const noexcept
	Returns the number of references to this object. More...

bool	valid () const noexcept
	Check if Plumed object is valid. More...

Static Public Member Functions
static Plumed	dlopen (const char *path) noexcept
	Create a PLUMED object loading a specific kernel. More...

static Plumed	dlopen (const char *path, int mode) noexcept
	Create a PLUMED object loading a specific kernel. More...

static Plumed	dlsym (void *dlhandle) noexcept
	Create a PLUMED object loading from an already opened shared library. More...

static void	gcmd (const char *key)
	Send a command to global-plumed. More...

template<typename T >
static void	gcmd (const char *key, T &&val)
	Send a command to global-plumed. More...

template<typename T , typename M >
static void	gcmd (const char key, T val, M &&more)
	Send a command to global-plumed. More...

template<typename T >
static void	gcmd (const char key, T val, std::initializer_list< SizeLike > shape)
	Send a command to global-plumed. More...

static void	gcreate () noexcept
	Initialize global-plumed. More...

static void	gfinalize () noexcept
	Finalize global-plumed. More...

static bool	ginitialized () noexcept
	Check if global-plumed has been initialized. More...

static Plumed	global () noexcept
	Returns the Plumed global object. More...

static bool	gvalid () noexcept
	Check if global-plumed is valid. More...

static bool	installed () noexcept
	Check if plumed is installed (for runtime binding) More...

static Plumed	makeInvalid () noexcept
	Invalid constructor. More...

static Plumed	makeValid () noexcept
	Create a valid PLMD::Plumed object. More...

static void	plumed_cmd_cxx (plumed p, const char key, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_cmd_cxx (plumed p, const char key, T val, __PLUMED_WRAPPER_STD size_t nelem, plumed_error *error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_cmd_cxx (plumed p, const char key, T val, const __PLUMED_WRAPPER_STD size_t shape, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_cmd_cxx (plumed p, const char key, T val, plumed_error *error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_cmd_cxx (plumed p, const char key, T val, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

static __PLUMED_WRAPPER_CXX_NORETURN void	plumed_error_rethrow_cxx (plumed_error h)

template<typename T >
static void	plumed_gcmd_cxx (const char key, T val, __PLUMED_WRAPPER_STD size_t nelem, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_gcmd_cxx (const char key, T val, const __PLUMED_WRAPPER_STD size_t shape, plumed_error *error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

template<typename T >
static void	plumed_gcmd_cxx (const char key, T val, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

Private Member Functions
std::array< std::size_t, 5 >	append_size (std::size_t *shape, std::size_t newindex)
	Internal utility to append a shape. More...

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< typename std::remove_reference< T >::type >::value, int >::type = 0>
void	cmd_helper (Key &&key, T &&val)
	Helper functions for interpreting commands. More...

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&wrapper::has_size_and_data< T >::value, int >::type = 0>
void	cmd_helper (Key &&key, T &&val)
	cmd_helper with size/data val (typically, std::vector, std::string, small_vector, etc) temporaries are detected and the information is propragated More...

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&!wrapper::has_size_and_data< T >::value &&std::is_pointer< typename std::remove_reference< T >::type >::value, int >::type = 0>
void	cmd_helper (Key &&key, T &&val)
	cmd_helper with raw pointer val temporaries are not detected. More...

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&!wrapper::has_size_and_data< T >::value &&!std::is_pointer< typename std::remove_reference< T >::type >::value, int >::type = 0>
void	cmd_helper (Key &&key, T &&val)
	cmd_helper in remaining cases, that is when val is passed by value temporaries are not detected. More...

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< T >::value, int >::type = 0>
void	cmd_helper_with_shape (Key &&key, T val, __PLUMED_WRAPPER_STD size_t shape, bool nocopy=false)
	cmd_helper_with_shape with custom array val (includes std::array and C arrays) nocopy information is propagated More...

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< T >::value, int >::type = 0>
void	cmd_helper_with_shape (Key &&key, T val, __PLUMED_WRAPPER_STD size_t shape, bool nocopy=false)
	cmd_helper_with_shape with pointer to simple type val. More...

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< T >::value, int >::type = 0>
void	cmd_with_nelem (Key &&key, T *val, __PLUMED_WRAPPER_STD size_t nelem)
	cmd_helper_with_nelem with custom array val (includes std::array) this helper is only used for backward compatibility, so it does not need to take into account the copyability of the pointer More...

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< T >::value, int >::type = 0>
void	cmd_with_nelem (Key &&key, T *val, __PLUMED_WRAPPER_STD size_t nelem)
	cmd_helper_with_nelem with pointer to simple type val. More...

std::array< std::size_t, 5 >	make_shape (std::initializer_list< SizeLike > shape)
	Internal tool to convert initializer_list to shape This is just taking an initializer list and making a std::array. More...

Static Private Member Functions
static void	cmd_priv (plumed main, const char key, SafePtr &safe, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	Private version of cmd. More...

template<typename F >
static __PLUMED_WRAPPER_CXX_NORETURN void	exception_dispatch (plumed_error &h, F f)
	This is an internal utility to dispatch exceptions based on the plumed_error object. More...

static __PLUMED_WRAPPER_CXX_NORETURN void	rethrow ()
	Rethrow the current exception. More...

static __PLUMED_WRAPPER_CXX_NORETURN void	rethrow (plumed_error &h)
	Recursive function that rethrows an exception with all the nested ones. More...

Private Attributes
plumed	main
	C structure. More...

Related Functions
(Note that these are not member functions.)
bool	operator!= (const Plumed &a, const Plumed &b) noexcept

bool	operator< (const Plumed &a, const Plumed &b) noexcept

bool	operator<= (const Plumed &a, const Plumed &b) noexcept

bool	operator== (const Plumed &a, const Plumed &b) noexcept

bool	operator> (const Plumed &a, const Plumed &b) noexcept

bool	operator>= (const Plumed &a, const Plumed &b) noexcept

static void	plumed_gcmd_cxx (const char key, plumed_error error=__PLUMED_WRAPPER_CXX_NULLPTR)
	These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception. More...

Detailed Description

C++ wrapper for plumed.

This class provides a C++ interface to PLUMED. It only containts a plumed object, but wraps it with a number of useful methods. All methods are inlined so as to avoid the compilation of an extra c++ file.

Constructor & Destructor Documentation

◆ Plumed() [1/6]

PLMD::Plumed::Plumed ( )

inlinenoexcept

Constructor.

Notice that when using runtime binding the constructed object might be invalid. One might check it using the valid() method.

Note: Performs the same task a plumed_create()

◆ Plumed() [2/6]

PLMD::Plumed::Plumed ( const char * c )

inlineexplicitnoexcept

Clone a Plumed object from a FORTRAN char* handler.

Parameters

c	The FORTRAN handler (a char[32]).

The reference counter for the corresponding object will be increased to make sure that the object will be available after plumed_f_finalize is called if the created object is still in scope.

◆ Plumed() [3/6]

PLMD::Plumed::Plumed ( void * v )

inlineexplicitnoexcept

Create a reference from a void* pointer.

Available as of PLUMED 2.5.

◆ Plumed() [4/6]

PLMD::Plumed::Plumed ( plumed p )

inlineexplicitnoexcept

Clone a Plumed object from a C plumed structure.

Parameters

p	The C plumed structure.

The reference counter for the corresponding object will be increased to make sure that the object will be available after plumed_finalize is called if the created object is still in scope.

◆ Plumed() [5/6]

PLMD::Plumed::Plumed ( const Plumed & p )

inlinenoexcept

Copy constructor.

Takes a reference, incrementing the reference counter of the corresponding object.

◆ Plumed() [6/6]

PLMD::Plumed::Plumed ( Plumed && p )

inlinenoexcept

Move constructor.

Available as of PLUMED 2.5. Only if move semantics is enabled.

◆ ~Plumed()

virtual PLMD::Plumed::~Plumed ( )

inlinevirtualnoexcept

Destructor.

It calls plumed_finalize(). Notice that this is done also if the constructor failed (that is, if it returned an invalid object). This allows declaring Plumed objects also if PLUMED is actually not available, provided one does not use the cmd method.

Destructor is virtual so as to allow correct inheritance from Plumed object.

Member Function Documentation

◆ append_size()

std::array<std::size_t,5> PLMD::Plumed::append_size	(	std::size_t *	shape,
		std::size_t	newindex
	)

inlineprivate

Internal utility to append a shape.

Create a new shape where newindex has been appended to the last non zero element.

◆ cmd() [1/5]

template<typename Key >

void PLMD::Plumed::cmd ( Key && key )

inline

Send a command to this plumed object.

Parameters

key	The name of the command to be executed

Note: Similar to plumed_cmd(). It actually called plumed_cmd_nothrow() and rethrow any exception raised within PLUMED.

◆ cmd() [2/5]

template<typename Key , typename T >

void PLMD::Plumed::cmd	(	Key &&	key,
		T &&	val
	)

inline

Send a command to this plumed object.

Parameters

key	The name of the command to be executed
val	The argument.

◆ cmd() [3/5]

template<typename Key , typename T >

void PLMD::Plumed::cmd	(	Key &&	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t *	shape
	)

inline

Send a command to this plumed object.

Parameters

key	The name of the command to be executed
val	The argument.

Note: This overload accepts a pointer and corresponding shape information. Shape is passed a size_t pointer, but the overload accepting an initializer_list has a more friendly syntax.

◆ cmd() [4/5]

template<typename Key , typename T , typename I , typename std::enable_if< std::is_integral< I >::value, int >::type = 0>

void PLMD::Plumed::cmd	(	Key &&	key,
		T *	val,
		I	nelem
	)

inline

Send a command to this plumed object.

Parameters

key	The name of the command to be executed
val	The argument.

Note: This overload accepts a pointer and corresponding size information. It's usage is discouraged: the overload accepting shape information should be preferred.

◆ cmd() [5/5]

template<typename Key , typename T >

void PLMD::Plumed::cmd	(	Key &&	key,
		T *	val,
		std::initializer_list< SizeLike >	shape
	)

inline

Send a command to this plumed object.

Parameters

key	The name of the command to be executed
val	The argument.

Note: This overload accepts a pointer and corresponding shape information. Shape is passed a size_t pointer, but the overload accepting an initializer_list has a more friendly syntax.

◆ cmd_helper() [1/4]

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< typename std::remove_reference< T >::type >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper	(	Key &&	key,
		T &&	val
	)

inlineprivate

Helper functions for interpreting commands.

They are all internals. cmd_helper is called when we have no shape information associated. cmd_helper_with_shape is called when we have shape information associated. cmd_helper_with_nelem is called when we have size information associated. The nocopy bool tells us if this pointer is pointing to a temporary variable, it is propagated by the cmd_helper_with_shape version It makes sure PLUMED will not keep a copy. The variants below change for the type of the val argument There is a chain of SFINAE conditions. This would be better implement with if constexpr, but we avoid doing so to keep this compatible with C++11. cmd_helper with custom array val (includes std::array) temporaries are detected and the information is propragated

◆ cmd_helper() [2/4]

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&wrapper::has_size_and_data< T >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper	(	Key &&	key,
		T &&	val
	)

inlineprivate

cmd_helper with size/data val (typically, std::vector, std::string, small_vector, etc) temporaries are detected and the information is propragated

◆ cmd_helper() [3/4]

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&!wrapper::has_size_and_data< T >::value &&std::is_pointer< typename std::remove_reference< T >::type >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper	(	Key &&	key,
		T &&	val
	)

inlineprivate

cmd_helper with raw pointer val temporaries are not detected.

We can indeed save the pointer, even if it's a temporary as it is in the case cmd("a",&a) here we use std::remove_reference to detect properly pointers to arrays

◆ cmd_helper() [4/4]

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< typename std::remove_reference< T >::type >::value &&!wrapper::has_size_and_data< T >::value &&!std::is_pointer< typename std::remove_reference< T >::type >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper	(	Key &&	key,
		T &&	val
	)

inlineprivate

cmd_helper in remaining cases, that is when val is passed by value temporaries are not detected.

However, the argument is passed by value and its address is not copyable anyway

◆ cmd_helper_with_shape() [1/2]

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< T >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper_with_shape	(	Key &&	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t *	shape,
		bool	nocopy = `false`
	)

inlineprivate

cmd_helper_with_shape with custom array val (includes std::array and C arrays) nocopy information is propagated

◆ cmd_helper_with_shape() [2/2]

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< T >::value, int >::type = 0>

void PLMD::Plumed::cmd_helper_with_shape	(	Key &&	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t *	shape,
		bool	nocopy = `false`
	)

inlineprivate

cmd_helper_with_shape with pointer to simple type val.

nocopy information is used to pass the proper flags to plumed

◆ cmd_priv()

static void PLMD::Plumed::cmd_priv	(	plumed	main,
		const char *	key,
		SafePtr &	safe,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestaticprivate

Private version of cmd.

It is used here to avoid duplication of code between typesafe and not-typesafe versions

◆ cmd_with_nelem() [1/2]

template<typename Key , typename T , typename std::enable_if< wrapper::is_custom_array< T >::value, int >::type = 0>

void PLMD::Plumed::cmd_with_nelem	(	Key &&	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t	nelem
	)

inlineprivate

cmd_helper_with_nelem with custom array val (includes std::array) this helper is only used for backward compatibility, so it does not need to take into account the copyability of the pointer

◆ cmd_with_nelem() [2/2]

template<typename Key , typename T , typename std::enable_if<!wrapper::is_custom_array< T >::value, int >::type = 0>

void PLMD::Plumed::cmd_with_nelem	(	Key &&	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t	nelem
	)

inlineprivate

cmd_helper_with_nelem with pointer to simple type val.

this helper is only used for backward compatibility, so it does not need to take into account the copyability of the pointer

◆ decref()

Plumed& PLMD::Plumed::decref ( )

inlinenoexcept

Decrease reference counter.

Available as of PLUMED 2.5.

Using this method improperly might interfere with correct object construction and destruction. If you want to play with this, also try to compile using -D__PLUMED_WRAPPER_DEBUG_REFCOUNT=1 and see what happens.

◆ dlopen() [1/2]

static Plumed PLMD::Plumed::dlopen ( const char * path )

inlinestaticnoexcept

Create a PLUMED object loading a specific kernel.

Available as of PLUMED 2.5.

It returns an object created with plumed_create_dlopen. The object is owned and is then finalized in the destructor. It can be used as follows:

  PLMD::Plumed p = PLMD::Plumed::dlopen("/path/to/libplumedKernel.so");
// or, equivalenty:
//    PLMD::Plumed p(PLMD::Plumed::dlopen("/path/to/libplumedKernel.so"));
  p.cmd("init");

or, equivalently, as

  auto p = PLMD::Plumed::dlopen("/path/to/libplumedKernel.so");
  p.cmd("init");

◆ dlopen() [2/2]

static Plumed PLMD::Plumed::dlopen	(	const char *	path,
		int	mode
	)

inlinestaticnoexcept

Create a PLUMED object loading a specific kernel.

Available as of PLUMED 2.5.

Same as dlopen(const char* path), but allows a dlopen mode to be chosen explicitly.

◆ dlsym()

static Plumed PLMD::Plumed::dlsym ( void * dlhandle )

inlinestaticnoexcept

Create a PLUMED object loading from an already opened shared library.

Available as of PLUMED 2.8.

Same as dlopen(const char* path), but searches functions in an already loaded library. See plumed_create_dlsym.

◆ exception_dispatch()

template<typename F >

static __PLUMED_WRAPPER_CXX_NORETURN void PLMD::Plumed::exception_dispatch	(	plumed_error &	h,
		F	f
	)

inlinestaticprivate

This is an internal utility to dispatch exceptions based on the plumed_error object.

It takes information about the exception to be thrown by the passed h object and use it to call function f() on the resulting exception. Notice that:

this function does not consider if the error is nested.
f should be a callable object, so that it can store information
f operator() should be a template function so as to act based on the type of its argument

New exceptions added here should be kept in sync with core/PlumedMainInitializer.cpp

Notice that this function also finalizes in place plumed_error h, so as to avoid memory leaks.

◆ gcmd() [1/4]

static void PLMD::Plumed::gcmd ( const char * key )

inlinestatic

Send a command to global-plumed.

Parameters

key	The name of the command to be executed

Note: Equivalent to plumed_gcmd()

◆ gcmd() [2/4]

template<typename T >

static void PLMD::Plumed::gcmd	(	const char *	key,
		T &&	val
	)

inlinestatic

Send a command to global-plumed.

◆ gcmd() [3/4]

template<typename T , typename M >

static void PLMD::Plumed::gcmd	(	const char *	key,
		T *	val,
		M &&	more
	)

inlinestatic

Send a command to global-plumed.

This version detects passing size or shape as a pointer.

◆ gcmd() [4/4]

template<typename T >

static void PLMD::Plumed::gcmd	(	const char *	key,
		T *	val,
		std::initializer_list< SizeLike >	shape
	)

inlinestatic

Send a command to global-plumed.

This version detects passing shape as an initializer_list.

◆ gcreate()

static void PLMD::Plumed::gcreate ( )

inlinestaticnoexcept

Initialize global-plumed.

Warning: Using the global objects in C++ is not recommended since they are difficult to use in an exception safe manner. In particular, one should explicitly catch exceptions to properly call gfinalize()

Note: Equivalent to plumed_gcreate()

◆ gfinalize()

static void PLMD::Plumed::gfinalize ( )

inlinestaticnoexcept

Finalize global-plumed.

◆ ginitialized()

static bool PLMD::Plumed::ginitialized ( )

inlinestaticnoexcept

Check if global-plumed has been initialized.

Returns: true if global plumed object (see global()) is initialized (i.e. if gcreate() has been called), false otherwise.

Note: Equivalent to plumed_ginitialized() but returns a bool

◆ global()

static Plumed PLMD::Plumed::global ( )

inlinestaticnoexcept

Returns the Plumed global object.

Notice that the object is copied, thus increasing the reference counter of the global object. In this manner, the global object will survive after a call to gfinalize() if the resulting object is still in scope.

Returns: The Plumed global object

◆ gvalid()

static bool PLMD::Plumed::gvalid ( )

inlinestaticnoexcept

Check if global-plumed is valid.

Returns: true if global plumed object (see global()) is valid.

Note: Equivalent to plumed_gvalid() but returns a bool

◆ incref()

Plumed& PLMD::Plumed::incref ( )

inlinenoexcept

Increase reference counter.

Available as of PLUMED 2.5.

Using this method improperly might interfere with correct object construction and destruction. If you want to play with this, also try to compile using -D__PLUMED_WRAPPER_DEBUG_REFCOUNT=1 and see what happens.

A possible usage is to transfer the ownership of a temporary object when it is converted

plumed p=Plumed::dlopen(path).incref()
// without incref(), the just constructed object will be destroyed
// when the temporary object is deleted.
... do stuff ...
plumed_finalize(p);

◆ installed()

static bool PLMD::Plumed::installed ( )

inlinestaticnoexcept

Check if plumed is installed (for runtime binding)

Returns: true if plumed is installed, false otherwise

Note: Equivalent to plumed_installed() but returns a bool

◆ make_shape()

std::array<std::size_t,5> PLMD::Plumed::make_shape ( std::initializer_list< SizeLike > shape )

inlineprivate

Internal tool to convert initializer_list to shape This is just taking an initializer list and making a std::array.

◆ makeInvalid()

static Plumed PLMD::Plumed::makeInvalid ( )

inlinestaticnoexcept

Invalid constructor.

Available as of PLUMED 2.5.

Can be used to initialize an invalid object. It might be useful to postpone the initialization of a Plumed object. Consider the following case

  Plumed p;
  setenv("PLUMED_KERNEL","/path/to/kernel/libplumedKernel.so",1);
  p.cmd("init")

Here the p object will be initialized before the PLUMED_KERNEL env var has been set. This can be particularly problematic if p is stored in some high level class. The following case would do the job

  Plumed p;
  setenv("PLUMED_KERNEL","/path/to/kernel/libplumedKernel.so",1);
  p=Plumed();
  p.cmd("init")

However, there will be some error reported related to the attempt to load the kernel when p is initialized. The following solution is the optimal one:

  Plumed p(Plumed::makeInvalid());
  setenv("PLUMED_KERNEL","/path/to/kernel/libplumedKernel.so",1);
  p=Plumed();
  p.cmd("init")

◆ makeValid()

static Plumed PLMD::Plumed::makeValid ( )

inlinestaticnoexcept

Create a valid PLMD::Plumed object.

Can be used to create a valid object e.g. when Plumed.h was compiled with -D__PLUMED_WRAPPER_CXX_DEFAULT_INVALID. For internal usage.

◆ operator bool()

PLMD::Plumed::operator bool ( ) const

inlineexplicitnoexcept

Same as valid().

Available as of PLUMED 2.5.

Allow code such as

Plumed p;
if(!p) raise_error();
p.cmd("init");

In order to avoid ambiguous conversions, this is only allowed when compiling with C++11 where it is marked as explicit.

◆ operator plumed()

PLMD::Plumed::operator plumed ( ) const

inlinenoexcept

Retrieve the C plumed structure for this object.

Notice that the resulting plumed structure is a weak reference and should NOT be finalized, unless a new reference is explicitly added

Plumed p;
plumed c=p;
plumed_finalize(c); // <- this is wrong

Plumed p;
plumed c=plumed_create_reference(p);
plumed_finalize(c); // <- this is right

◆ operator=() [1/2]

Plumed& PLMD::Plumed::operator= ( const Plumed & p )

inlinenoexcept

Assignment operator.

Available as of PLUMED 2.5.

Takes a reference,incrementing the reference counter of the corresponding object.

◆ operator=() [2/2]

Plumed& PLMD::Plumed::operator= ( Plumed && p )

inlinenoexcept

Move assignment.

Available as of PLUMED 2.5. Only if move semantics is enabled.

◆ plumed_cmd_cxx() [1/5]

static void PLMD::Plumed::plumed_cmd_cxx	(	plumed	p,
		const char *	key,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_cmd_cxx() [2/5]

template<typename T >

static void PLMD::Plumed::plumed_cmd_cxx	(	plumed	p,
		const char *	key,
		T *	val,
		__PLUMED_WRAPPER_STD size_t	nelem,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_cmd_cxx() [3/5]

template<typename T >

static void PLMD::Plumed::plumed_cmd_cxx	(	plumed	p,
		const char *	key,
		T *	val,
		const __PLUMED_WRAPPER_STD size_t *	shape,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_cmd_cxx() [4/5]

template<typename T >

static void PLMD::Plumed::plumed_cmd_cxx	(	plumed	p,
		const char *	key,
		T *	val,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_cmd_cxx() [5/5]

template<typename T >

static void PLMD::Plumed::plumed_cmd_cxx	(	plumed	p,
		const char *	key,
		T	val,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_error_rethrow_cxx()

static __PLUMED_WRAPPER_CXX_NORETURN void PLMD::Plumed::plumed_error_rethrow_cxx ( plumed_error h )

inlinestatic

This is a tool to rethrow an error as an exception and finalize the error.

In practice, this makes it possible to write a code like this:
```
Plumed p;
plumed_error e;

store error in e if something wrong happes notice that Plumed (C++) is implicitly converted to plumed (C) when calling plumed_cmd plumed_cmd(p,"init",&e); do other things here then throw the exception if(e.code) plumed_error_rethrow(e);

It should be used through the macro plumed_error_rethrow. ```

◆ plumed_gcmd_cxx() [1/3]

template<typename T >

static void PLMD::Plumed::plumed_gcmd_cxx	(	const char *	key,
		T	val,
		__PLUMED_WRAPPER_STD size_t	nelem,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_gcmd_cxx() [2/3]

template<typename T >

static void PLMD::Plumed::plumed_gcmd_cxx	(	const char *	key,
		T	val,
		const __PLUMED_WRAPPER_STD size_t *	shape,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ plumed_gcmd_cxx() [3/3]

template<typename T >

static void PLMD::Plumed::plumed_gcmd_cxx	(	const char *	key,
		T	val,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

inlinestatic

These functions can be used to make plumed_cmd behave as the C++ wrapper PLMD::Plumed::cmd, namely implement typechecks and rethrowing exception.

To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

◆ rethrow() [1/2]

static __PLUMED_WRAPPER_CXX_NORETURN void PLMD::Plumed::rethrow ( )

inlinestaticprivate

Rethrow the current exception.

This is useful in order to handle an exception thrown by a kernel <=2.4. Only std exceptions are handled, though some of them are thrown as special Plumed exceptions in order to be attached a message.

◆ rethrow() [2/2]

static __PLUMED_WRAPPER_CXX_NORETURN void PLMD::Plumed::rethrow ( plumed_error & h )

inlinestaticprivate

Recursive function that rethrows an exception with all the nested ones.

In order to do so, we start throwing from the first exception that was originally thrown and recursively throw the others using throw_with_nested.

plumed_error h is finalized at exit by the exception_dispatch function, to avoid memory leaks

◆ toFortran()

void PLMD::Plumed::toFortran ( char * c ) const

inlinenoexcept

Retrieve a FORTRAN handler for this object.

Parameters

c	The FORTRAN handler (a char[32]). Notice that the resulting plumed structure is a weak reference and should NOT be finalized, unless a new reference is explicitly added.

◆ toVoid()

void* PLMD::Plumed::toVoid ( ) const

inlinenoexcept

Retrieve a void* handler for this object.

Available as of PLUMED 2.5. Notice that the resulting plumed structure is a weak reference and should NOT be finalized, unless a new reference is explicitly added.

◆ useCount()

int PLMD::Plumed::useCount ( ) const

inlinenoexcept

Returns the number of references to this object.

Available as of PLUMED 2.5.

Note: Equivalent to plumed_use_count()

◆ valid()

bool PLMD::Plumed::valid ( ) const

inlinenoexcept

Check if Plumed object is valid.

Available as of PLUMED 2.5

Returns: true if plumed is valid, false otherwise

Note: Equivalent to plumed_valid() but returns a bool

Friends And Related Function Documentation

◆ operator!=()

bool operator!=	(	const Plumed &	a,
		const Plumed &	b
	)

◆ operator<()

bool operator<	(	const Plumed &	a,
		const Plumed &	b
	)

◆ operator<=()

bool operator<=	(	const Plumed &	a,
		const Plumed &	b
	)

◆ operator==()

bool operator==	(	const Plumed &	a,
		const Plumed &	b
	)

◆ operator>()

bool operator>	(	const Plumed &	a,
		const Plumed &	b
	)

◆ operator>=()

bool operator>=	(	const Plumed &	a,
		const Plumed &	b
	)

◆ plumed_gcmd_cxx()

static void plumed_gcmd_cxx	(	const char *	key,
		plumed_error *	error = `__PLUMED_WRAPPER_CXX_NULLPTR`
	)

This function can be used to make plumed_gcmd behave as the C++ wrapper PLMD::Plumed::gcmd, namely implement typechecks and rethrowing exception. To be used through the macro plumed_gcmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). Available as of PLUMED 2.8. To be used through the macro plumed_cmd (defined when __PLUMED_WRAPPER_CXX_BIND_C==1). They are also used by the Plumed::cmd functions to avoid code duplication. Available as of PLUMED 2.8.

Member Data Documentation

◆ main

plumed PLMD::Plumed::main

private

C structure.

The documentation for this class was generated from the following file:

wrapper/Plumed.h

Classes

Public Member Functions

Static Public Member Functions

Private Member Functions

Static Private Member Functions

Private Attributes

Related Functions

Detailed Description

Constructor & Destructor Documentation

◆ Plumed() [1/6]

◆ Plumed() [2/6]

◆ Plumed() [3/6]

◆ Plumed() [4/6]

◆ Plumed() [5/6]

◆ Plumed() [6/6]

◆ ~Plumed()

Member Function Documentation

◆ append_size()

◆ cmd() [1/5]

◆ cmd() [2/5]

◆ cmd() [3/5]

◆ cmd() [4/5]

◆ cmd() [5/5]

◆ cmd_helper() [1/4]

◆ cmd_helper() [2/4]

◆ cmd_helper() [3/4]

◆ cmd_helper() [4/4]

◆ cmd_helper_with_shape() [1/2]

◆ cmd_helper_with_shape() [2/2]

◆ cmd_priv()

◆ cmd_with_nelem() [1/2]

◆ cmd_with_nelem() [2/2]

◆ decref()

◆ dlopen() [1/2]

◆ dlopen() [2/2]

◆ dlsym()

◆ exception_dispatch()

◆ gcmd() [1/4]

◆ gcmd() [2/4]

◆ gcmd() [3/4]

◆ gcmd() [4/4]

◆ gcreate()

◆ gfinalize()

◆ ginitialized()

◆ global()

◆ gvalid()

◆ incref()

◆ installed()

◆ make_shape()

◆ makeInvalid()

◆ makeValid()

◆ operator bool()

◆ operator plumed()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ plumed_cmd_cxx() [1/5]

◆ plumed_cmd_cxx() [2/5]

◆ plumed_cmd_cxx() [3/5]

◆ plumed_cmd_cxx() [4/5]

◆ plumed_cmd_cxx() [5/5]

◆ plumed_error_rethrow_cxx()

◆ plumed_gcmd_cxx() [1/3]

◆ plumed_gcmd_cxx() [2/3]

◆ plumed_gcmd_cxx() [3/3]

◆ rethrow() [1/2]

◆ rethrow() [2/2]

◆ toFortran()

◆ toVoid()

◆ useCount()

◆ valid()

Friends And Related Function Documentation

◆ operator!=()

◆ operator<()

◆ operator<=()

◆ operator==()

◆ operator>()

◆ operator>=()

◆ plumed_gcmd_cxx()

Member Data Documentation

◆ main