Package schrodinger :: Package application :: Package desmond :: Module fep_gui :: Class _DesmondProt

Class _DesmondProt

PyQt4.QtGui.QWidget --+
                      |
                     _DesmondProt

Frame for the second tab ("Plan Calculation") of the Desmond GUIs.

Instance Methods

[hide private]

__init__(self, master, win, cat)

setFullSystemSpecified(self, full_sys_specified)

getProtocol(self)
Returns the string(s) of the currently selected protocol file(s).

reset(self)

Class Variables

[hide private]

PNAME0 = ["Desmond NPT", "Desmond NVT", "Desmond NPT (quick re...

PFILE0 = [os.path.join(DESMOND_DATA_DIR, "desmond_npt_fep.msj"...

PNAME1 = ["Desmond NPT", "Desmond NVT", "Desmond NPT (quick re...

PFILE1 = [os.path.join(DESMOND_DATA_DIR, "desmond_npt_fep.msj"...

PNAME2 = ["Desmond vacuum", "Desmond vacuum (quick relaxation)...

PFILE2 = [os.path.join(DESMOND_DATA_DIR, "desmond_nvt_fep_vacu...

Class Variable Details

[hide private]

PNAME0

Value:

["Desmond NPT", "Desmond NVT", "Desmond NPT (quick relaxation)", "Desm
ond NVT (quick relaxation)", "User defined...",]

PFILE0

Value:

[os.path.join(DESMOND_DATA_DIR, "desmond_npt_fep.msj"), os.path.join(D
ESMOND_DATA_DIR, "desmond_nvt_fep.msj"), os.path.join(DESMOND_DATA_DIR
, "desmond_npt_fep_quick.msj"), os.path.join(DESMOND_DATA_DIR, "desmon
d_nvt_fep_quick.msj"),]

PNAME1

Value:

["Desmond NPT", "Desmond NVT", "Desmond NPT (quick relaxation)", "Desm
ond NVT (quick relaxation)", "User defined...",]

PFILE1

Value:

[os.path.join(DESMOND_DATA_DIR, "desmond_npt_fep.msj"), os.path.join(D
ESMOND_DATA_DIR, "desmond_nvt_fep.msj"), os.path.join(DESMOND_DATA_DIR
, "desmond_npt_fep_quick.msj"), os.path.join(DESMOND_DATA_DIR, "desmon
d_nvt_fep_quick.msj"),]

PNAME2

Value:

["Desmond vacuum", "Desmond vacuum (quick relaxation)", "User defined.
..",]

PFILE2

Value:

[os.path.join(DESMOND_DATA_DIR, "desmond_nvt_fep_vacuum.msj"), os.path
.join(DESMOND_DATA_DIR, "desmond_nvt_fep_vacuum_quick.msj"),]