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Searched refs:selectedatoms (Results 1 – 7 of 7) sorted by relevance

/dports/science/shelxle/shelxle-1.0.1352/
H A Ddsrglwindow.cpp29 mole.selectedatoms.clear(); in DSRGlWindow()
39 mole.selectedatoms.clear(); in DSRGlWindow()
146 && (j<m_molecule->selectedatoms.size()) in draw()
391 …if (m_molecule->selectedatoms.size()>1) t12dis=sqrt(Distance(m_molecule->selectedatoms.at(0).pos,m… in makeInfo()
392 …if (m_molecule->selectedatoms.size()>2) t13dis=sqrt(Distance(m_molecule->selectedatoms.at(0).pos,m… in makeInfo()
417 .arg((m_molecule->selectedatoms.size()>0)?m_molecule->selectedatoms.at(0).Label:"") in makeInfo()
419 .arg((m_molecule->selectedatoms.size()>1)?m_molecule->selectedatoms.at(1).Label:"") in makeInfo()
421 .arg((m_molecule->selectedatoms.size()>2)?m_molecule->selectedatoms.at(2).Label:"") in makeInfo()
526 …a1=Normalize(m_molecule->selectedatoms.at(0).pos-m_molecule->selectedatoms.at(1).pos);//a1=(A-B)/|… in tryfit()
527 …a2=Normalize(m_molecule->selectedatoms.at(0).pos-m_molecule->selectedatoms.at(2).pos);//a2=(A-C)/|… in tryfit()
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H A Dchgl.cpp1114 mol->selectedatoms.clear(); in disSelection()
1123 mol->selectedatoms.clear(); in selectPair()
1191 mol->selectedatoms.clear(); in invertSelection()
1369 mol->selectedatoms.clear(); in connectSelection()
1376 mol->selectedatoms.clear(); in disConnectSelection()
2061 mol->selectedatoms.clear(); in addEXYZ()
2066 mol->selectedatoms.clear(); in addEADP()
2402 mol->selectedatoms.clear(); in addANIS()
2452 mol->selectedatoms.clear(); in selectEnvi()
2899 mol->selectedatoms.clear(); in hideNonSelected()
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H A Ddsrgui.cpp1227 for (int i=0; i<m_molecule->selectedatoms.size(); i++) { in getSelectedAtomsList()
1228 atoms.append(m_molecule->selectedatoms.at(i).Label.toLatin1().replace(QChar(187), ">>")); in getSelectedAtomsList()
1237 for (int i = 0; i < m_molecule->selectedatoms.size(); ++i) { in getSelectedAtomsCoords()
1238 line = QString(" %1 %2 %3").arg(m_molecule->selectedatoms.at(i).frac.x, 10, 'f', 5) in getSelectedAtomsCoords()
1239 .arg(m_molecule->selectedatoms.at(i).frac.y, 10, 'f', 5) in getSelectedAtomsCoords()
1240 .arg(m_molecule->selectedatoms.at(i).frac.z, 10, 'f', 5); in getSelectedAtomsCoords()
1258 if (m_molecule->selectedatoms.size() != 3) { in fitDSR()
1272 if ((m_molecule->selectedatoms.size() != 3) && !cf3) { in fitDSR()
1278 if ((m_molecule->selectedatoms.size() != 1) && cf3) { in fitDSR()
H A Ddsreditwindow.cpp782 int numselect = m_mol->selectedatoms.size(); in setSelectedAtoms()
791 atname = m_mol->selectedatoms.at(i).Label.split('_').at(0).split(QChar(187)).at(0); in setSelectedAtoms()
800 .arg(m_mol->selectedatoms.at(i).an+1, -2) // strangely ShelXle stores AN-1 here in setSelectedAtoms()
801 .arg(m_mol->selectedatoms.at(i).pos.x, 10, 'f', 5) // X in setSelectedAtoms()
802 .arg(m_mol->selectedatoms.at(i).pos.y, 10, 'f', 5) // Y in setSelectedAtoms()
803 .arg(m_mol->selectedatoms.at(i).pos.z, 10, 'f', 5); // Z in setSelectedAtoms()
H A Dwindow.cpp2770 chgl->mol->selectedatoms.clear(); in deleteAllQ()
2783 chgl->mol->selectedatoms.clear(); in deleteAllQ()
2803 chgl->mol->selectedatoms.clear(); in sdm()
2890 if ((chgl->mol->selectedatoms.at(i).afix>0)&&(chgl->mol->selectedatoms.at(i).an>0)) continue; in deleteSelectedAtoms()
5515 mole.selectedatoms.clear(); in closeEvent()
5548 mole.selectedatoms.clear(); in closeEvent()
13872 mole.selectedatoms.clear(); in clearStructure()
13887 mole.selectedatoms.clear(); in clearStructure()
14659 mole.selectedatoms.clear(); in load_sheldrick()
14674 mole.selectedatoms.clear(); in load_sheldrick()
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H A Dcodeeditor.cpp2228 if (chgl->mol->selectedatoms.size()!=2) return; in insertFree()
2233 .arg(chgl->mol->selectedatoms.at(0).Label.section(QString::fromUtf8("»"),0,0)) in insertFree()
2234 .arg(chgl->mol->selectedatoms.at(1).Label.section(QString::fromUtf8("»"),0,0)); in insertFree()
2248 if (chgl->mol->selectedatoms.size()!=2) return; in insertBind()
2250 .arg(chgl->mol->selectedatoms.at(0).Label.section(QString::fromUtf8("»"),0,0)) in insertBind()
2251 .arg(chgl->mol->selectedatoms.at(1).Label.section(QString::fromUtf8("»"),0,0)); in insertBind()
H A Dmolecule.h575 CEnvironment selectedatoms;//!< atom list of selected atoms. variable