RelaxBase::XMLData Struct Reference

List of all members.

---

Detailed Description

A struct representing the XML dictRef values for all the data from WidgetData.

All members have the same name but are QString's.

Definition at line 253 of file relaxbase.h.

Public Attributes
QString	type
QString	autoGenerate
QString	autoRegen
QString	autoGenFreq
QString	autoHBonds
QString	useOneScaleFactor
QString	sfacValue1
QString	sfacValue2
QString	sfacNumSteps
QString	listValues
QString	listNumSteps
QString	numDIIS
QString	printShifts
QString	numSteps
QString	ic_number
QString	ic_rootItem
QString	ic_type
QString	ic_fc
QString	ic_fix
QString	ic_maximize
QString	ic_refValue
QString	ic_weight
QString	ic_atom1
QString	ic_atom2
QString	ic_atom3
QString	ic_atom4
QString	checkSymmetry
QString	checkSymmX
QString	checkSymmY
QString	checkSymmZ
QString	checkSymmXY
QString	checkSymmXZ
QString	checkSymmYZ
QString	checkSymmXYZ
QString	fixAtom
QString	fixX
QString	fixY
QString	fixZ
QString	listFixedAtoms
QString	listFixedXYZ
QString	optExternal
QString	optExternalAngle
QString	optExternalA
QString	optExternalB
QString	optExternalC
QString	optExternalAlpha
QString	optExternalBeta
QString	optExternalGamma
QString	mirrorImage
QString	writeXYZ
QString	refineThre1
QString	refineThre2
QString	refineThre3
QString	refineThre4
QString	refineThre5
QString	maxIter
QString	iterThre1
QString	iterThre2
QString	iterThre3
QString	iterThre4
QString	xbonAtom1
QString	xbonAtom2
QString	listXbonAtoms1
QString	listXbonAtoms2
QString	massType
QString	setLowFreqs
QString	lowFreqs
QString	orden
QString	goon
QString	printDebug
QString	update
QString	updateType
QString	updateScaleFactor
QString	compact
QString	compactBonds
QString	compactAngles
QString	compactTorsions
QString	numLines
QString	hPos
QString	vPos
QString	contents

---

Member Data Documentation

QString RelaxBase::XMLData::type

Definition at line 258 of file relaxbase.h.

QString RelaxBase::XMLData::autoGenerate

Definition at line 259 of file relaxbase.h.

QString RelaxBase::XMLData::autoRegen

Definition at line 260 of file relaxbase.h.

QString RelaxBase::XMLData::autoGenFreq

Definition at line 261 of file relaxbase.h.

QString RelaxBase::XMLData::autoHBonds

Definition at line 262 of file relaxbase.h.

QString RelaxBase::XMLData::useOneScaleFactor

Definition at line 263 of file relaxbase.h.

QString RelaxBase::XMLData::sfacValue1

Definition at line 264 of file relaxbase.h.

QString RelaxBase::XMLData::sfacValue2

Definition at line 265 of file relaxbase.h.

QString RelaxBase::XMLData::sfacNumSteps

Definition at line 266 of file relaxbase.h.

QString RelaxBase::XMLData::listValues

Definition at line 267 of file relaxbase.h.

QString RelaxBase::XMLData::listNumSteps

Definition at line 268 of file relaxbase.h.

QString RelaxBase::XMLData::numDIIS

Definition at line 269 of file relaxbase.h.

QString RelaxBase::XMLData::printShifts

Definition at line 270 of file relaxbase.h.

QString RelaxBase::XMLData::numSteps

Definition at line 272 of file relaxbase.h.

QString RelaxBase::XMLData::ic_number

Definition at line 275 of file relaxbase.h.

QString RelaxBase::XMLData::ic_rootItem

Definition at line 276 of file relaxbase.h.

QString RelaxBase::XMLData::ic_type

Definition at line 277 of file relaxbase.h.

QString RelaxBase::XMLData::ic_fc

Definition at line 278 of file relaxbase.h.

QString RelaxBase::XMLData::ic_fix

Definition at line 279 of file relaxbase.h.

QString RelaxBase::XMLData::ic_maximize

Definition at line 280 of file relaxbase.h.

QString RelaxBase::XMLData::ic_refValue

Definition at line 281 of file relaxbase.h.

QString RelaxBase::XMLData::ic_weight

Definition at line 282 of file relaxbase.h.

QString RelaxBase::XMLData::ic_atom1

Definition at line 283 of file relaxbase.h.

QString RelaxBase::XMLData::ic_atom2

Definition at line 284 of file relaxbase.h.

QString RelaxBase::XMLData::ic_atom3

Definition at line 285 of file relaxbase.h.

QString RelaxBase::XMLData::ic_atom4

Definition at line 286 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmetry

Definition at line 289 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmX

Definition at line 290 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmY

Definition at line 291 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmZ

Definition at line 292 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmXY

Definition at line 293 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmXZ

Definition at line 294 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmYZ

Definition at line 295 of file relaxbase.h.

QString RelaxBase::XMLData::checkSymmXYZ

Definition at line 296 of file relaxbase.h.

QString RelaxBase::XMLData::fixAtom

Definition at line 299 of file relaxbase.h.

QString RelaxBase::XMLData::fixX

Definition at line 300 of file relaxbase.h.

QString RelaxBase::XMLData::fixY

Definition at line 301 of file relaxbase.h.

QString RelaxBase::XMLData::fixZ

Definition at line 302 of file relaxbase.h.

QString RelaxBase::XMLData::listFixedAtoms

Definition at line 303 of file relaxbase.h.

QString RelaxBase::XMLData::listFixedXYZ

Definition at line 304 of file relaxbase.h.

QString RelaxBase::XMLData::optExternal

Definition at line 305 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalAngle

Definition at line 306 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalA

Definition at line 307 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalB

Definition at line 308 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalC

Definition at line 309 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalAlpha

Definition at line 310 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalBeta

Definition at line 311 of file relaxbase.h.

QString RelaxBase::XMLData::optExternalGamma

Definition at line 312 of file relaxbase.h.

QString RelaxBase::XMLData::mirrorImage

Definition at line 313 of file relaxbase.h.

QString RelaxBase::XMLData::writeXYZ

Definition at line 314 of file relaxbase.h.

QString RelaxBase::XMLData::refineThre1

Definition at line 317 of file relaxbase.h.

QString RelaxBase::XMLData::refineThre2

Definition at line 318 of file relaxbase.h.

QString RelaxBase::XMLData::refineThre3

Definition at line 319 of file relaxbase.h.

QString RelaxBase::XMLData::refineThre4

Definition at line 320 of file relaxbase.h.

QString RelaxBase::XMLData::refineThre5

Definition at line 321 of file relaxbase.h.

QString RelaxBase::XMLData::maxIter

Definition at line 322 of file relaxbase.h.

QString RelaxBase::XMLData::iterThre1

Definition at line 323 of file relaxbase.h.

QString RelaxBase::XMLData::iterThre2

Definition at line 324 of file relaxbase.h.

QString RelaxBase::XMLData::iterThre3

Definition at line 325 of file relaxbase.h.

QString RelaxBase::XMLData::iterThre4

Definition at line 326 of file relaxbase.h.

QString RelaxBase::XMLData::xbonAtom1

Definition at line 329 of file relaxbase.h.

QString RelaxBase::XMLData::xbonAtom2

Definition at line 330 of file relaxbase.h.

QString RelaxBase::XMLData::listXbonAtoms1

Definition at line 331 of file relaxbase.h.

QString RelaxBase::XMLData::listXbonAtoms2

Definition at line 332 of file relaxbase.h.

QString RelaxBase::XMLData::massType

Definition at line 333 of file relaxbase.h.

QString RelaxBase::XMLData::setLowFreqs

Definition at line 334 of file relaxbase.h.

QString RelaxBase::XMLData::lowFreqs

Definition at line 335 of file relaxbase.h.

QString RelaxBase::XMLData::orden

Definition at line 336 of file relaxbase.h.

QString RelaxBase::XMLData::goon

Definition at line 339 of file relaxbase.h.

QString RelaxBase::XMLData::printDebug

Definition at line 340 of file relaxbase.h.

QString RelaxBase::XMLData::update

Definition at line 341 of file relaxbase.h.

QString RelaxBase::XMLData::updateType

Definition at line 342 of file relaxbase.h.

QString RelaxBase::XMLData::updateScaleFactor

Definition at line 343 of file relaxbase.h.

QString RelaxBase::XMLData::compact

Definition at line 344 of file relaxbase.h.

QString RelaxBase::XMLData::compactBonds

Definition at line 345 of file relaxbase.h.

QString RelaxBase::XMLData::compactAngles

Definition at line 346 of file relaxbase.h.

QString RelaxBase::XMLData::compactTorsions

Definition at line 347 of file relaxbase.h.

QString RelaxBase::XMLData::numLines

Definition at line 350 of file relaxbase.h.

QString RelaxBase::XMLData::hPos

Definition at line 351 of file relaxbase.h.

QString RelaxBase::XMLData::vPos

Definition at line 352 of file relaxbase.h.

QString RelaxBase::XMLData::contents

Definition at line 353 of file relaxbase.h.

---