ffparam package
Subpackages
- ffparam.script_core package
- Submodules
- ffparam.script_core.CharmmInputWriter module
- ffparam.script_core.CoordinateWriter module
- ffparam.script_core.EleInfo module
- ffparam.script_core.ffpmol module
- ffparam.script_core.ffp_cgenff module
- ffparam.script_core.GaussInputWriter module
- ffparam.script_core.GaussParser module
- ffparam.script_core.MMWriter module
- ffparam.script_core.Psi4InputWriter module
- ffparam.script_core.Psi4Parser module
- ffparam.script_core.QMResultWriter module
- ffparam.script_core.ffp_rdkit module
- ffparam.script_core.mcsa module
- ffparam.script_core.mmfileio module
- ffparam.script_core.mmfileio_scan module
- ffparam.script_core.moleculereader module
- ffparam.script_core.openmm_calc module
- ffparam.script_core.orphan module
- ffparam.script_core.qmfileio module
- ffparam.script_core.rtftopsf module
- ffparam.script_core.toppario module
- Module contents
Submodules
ffparam.FFPMainWindow module
- class ffparam.FFPMainWindow.MainWindow(parent=None)
Bases:
QMainWindow,Ui_MainWindow- about()
- addcolumn()
- addrow()
- checkBox_3_behav()
- checkBox_4()
- checkBox_5()
- checkBox_9()
- clearplot()
- clearstatus()
- close_application()
- comboBox_15_behav()
- connectitto12()
- connectitto13()
- connectitto23()
- connectremote()
- createcrd_9()
- createscript()
- delYSlot(event)
- dir_browse_67()
- display_file(file2disp, button=None)
- dispmsg(strmsg, returns=False, cancel=False, yesno=False)
- documentation()
- editrestart(filein, desig, toinsert)
- enable_buttons()
- enable_exqmbutn()
- enablebtn_48()
- exec_analysis()
- exec_lsfit()
- exec_plot()
- executeMM_26()
- executeMM_26_charmm()
- executeMM_26_openmm()
- execute_13()
- execute_20()
- execute_3()
- execute_51()
- execute_53()
- execute_56()
- execute_7()
- executemcsa_65()
- file_browse()
- file_browse_11()
- file_browse_19()
- file_browse_22()
- file_browse_23()
- file_browse_24()
- file_browse_25()
- file_browse_27()
- file_browse_28()
- file_browse_29()
- file_browse_30()
- file_browse_38()
- file_browse_40()
- file_browse_44()
- file_browse_45()
- file_browse_46()
- file_browse_47()
- file_browse_50()
- file_browse_52()
- file_browse_54()
- file_browse_55()
- file_browse_64()
- file_browse_68()
- file_browse_69()
- file_browse_70()
- file_browse_71()
- file_edit()
- file_open()
- file_save()
- file_saveas()
- file_search()
- getoutput()
- getstatus()
- importplot()
- kill_21()
- kill_72()
- load_48()
- load_cgenff()
- load_charmm()
- load_gauss()
- load_lsfit()
- load_restart()
- lsfit_add_dihe_14()
- lsfit_clearall_16()
- lsfit_clearlast_15()
- lsfitoutput(file2disp, lsfitplot)
- mmc_diheautoload()
- mmfile_display()
- openAction(row, column)
- organize_2()
- qualityButton_behav()
- radioButton_2_behav()
- radioButton_3_behav()
- radioButton_4_behav()
- radioButton_5_behav()
- radioButton_6_behav()
- radioButton_7_behav()
- radioButton_8_behav()
- radioButton_behav()
- remoteconnect()
- restart(restfile='./restart.ffp')
- rundirect()
- runremote()
- setYSlot(event)
- set_qmcommands()
- staticMetaObject = <PySide2.QtCore.QMetaObject object>
- suggpush()
- summation()
- tabletosele()
- tabletotext()
- texttotable()
- tutorial()
- updateplot()
- vis_close_42()
- vis_open_41()
- vis_save_43()
- zerosugg()
- class ffparam.FFPMainWindow.OpenGLCanvas(parent=None)
Bases:
QGLWidget- angle()
- clearGL()
- dihedral()
- distance()
- drawBallAndStick(r_ball, r_stick)
- ic_disp(decis)
- initializeGL(self) None
- mol_display_action(filename=[], quality=None, ats=0.4, bds=0.1, fopen=False, fclose=False)
- mouseDoubleClickEvent(self, event: PySide2.QtGui.QMouseEvent) None
- mouseMoveEvent(self, event: PySide2.QtGui.QMouseEvent) None
- mousePressEvent(self, event: PySide2.QtGui.QMouseEvent) None
- paintGL(self) None
- resizeGL(self, w: int, h: int) None
- saveimage(filename=None, form='png')
- staticMetaObject = <PySide2.QtCore.QMetaObject object>
- thequality(quality=3)
- translateModel(zoom)
- updateGL(self) None
- vis_type(ats=0.4, bds=0.1)
- wheelEvent(self, event: PySide2.QtGui.QWheelEvent) None
- zoomModel(zoom)
- class ffparam.FFPMainWindow.Popper(parent=None)
Bases:
QMainWindow- msgpop(strtodisp)
- staticMetaObject = <PySide2.QtCore.QMetaObject object>
- ffparam.FFPMainWindow.activate()
- ffparam.FFPMainWindow.main()
- ffparam.FFPMainWindow.uncaught_exceptions(ex_type, ex_value, ex_traceback)
ffparam.Windowsaction module
- class ffparam.Windowsaction.Winact(strfile, resname, fftype=None)
Bases:
object- CreateMM(cqmaction=None, work_dir=None, dafile=None, drude=False)
- CreatePDB(work_dir=None)
- CreateQM(cqmaction=None, filein=None, fileout=None, work_dir=None, recenter=False, qmeng=None, qmtop=None, char=0, mult=1, dafile=None, genwatqminp=False, bsse=False, atomchoice=[], dihatomnam=[], dihrange=[])
- ParseQM(cmmaction, filein=[], fileout=None, work_dir=None, qmeng=None, checkpoint=True, lot=None, parentfile=[], scale=1.0, pscale=1.0)
- anycoortocrd(filein, work_dir=None, outfile=None)
- appendlsfitpar(work_dir=None, fileout=None, qmenef=None, mmenef=None, prmout=None, eneout=None, cpara=[], mpara=[], wtf=None, grf=None, bias=None)
- lsfitparstr(parameter_file, work_dir=None, cpara=[], parafile_out=None)
- suggestion(dihatomnam)
- wiki_dihedral(p)
ffparam.diffcalc module
- ffparam.diffcalc.dipoldiffcalc(filemm, fileqm)
- ffparam.diffcalc.intediffcalc(filemm, fileqm)
- ffparam.diffcalc.quicdiffcalc(filemm, fileqm)
- ffparam.diffcalc.readdipofile(filein)
- ffparam.diffcalc.readintefile(filein)
- ffparam.diffcalc.readquicfile(filein)