PsiFile11 is a Psi gradient file. More...

Inheritance diagram for sc::PsiFile11:

Public Member Functions
	PsiFile11 (const std::string &name)

void	open ()

void	close ()

void	remove ()

int	get_natom (int entry)

double	get_energy (int entry)

double	get_coord (int entry, int atom, int xyz)

double	get_grad (int entry, int atom, int xyz)

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const

void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

PsiFile11 is a Psi gradient file.

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

Public Member Functions