PsiFile11 is a Psi gradient file. More...
#include <psifile11.h>
Inheritance diagram for sc::PsiFile11:
Collaboration diagram for sc::PsiFile11:
Public Member Functions | |
| PsiFile11 (const 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 | |
| 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... | |
| int | managed () const |
| Return 1 if the object is managed. Otherwise return 0. | |
| Public Member Functions inherited from sc::Identity | |
| Identifier | identifier () |
| Return the Identifier for this argument. 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: