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Searched refs:atomID (Results 1 – 25 of 79) sorted by relevance

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/dports/science/tinker/tinker/apbs/include/linux/apbs/
H A Dvpmg.h557 int atomID, /**< Atom index */
570 int atomID /**< Atom index */
580 int atomID, /**< Atom index */
591 int atomID, /**< Atom index */
601 int atomID, /**< Atom index */
615 int atomID, /**< Atom index */
632 int atomID, /**< Atom index */
648 int atomID, /**< Atom index */
664 int atomID, /**< Atom index */
679 int atomID, /**< Atom index */
[all …]
/dports/science/tinker/tinker/apbs/include/macos/apbs/
H A Dvpmg.h557 int atomID, /**< Atom index */
570 int atomID /**< Atom index */
580 int atomID, /**< Atom index */
591 int atomID, /**< Atom index */
601 int atomID, /**< Atom index */
615 int atomID, /**< Atom index */
632 int atomID, /**< Atom index */
648 int atomID, /**< Atom index */
664 int atomID, /**< Atom index */
679 int atomID, /**< Atom index */
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/dports/science/xcrysden/xcrysden-1.6.2/C/
H A DxcFont.c97 static void _clearAtomLabel(int atomID);
210 int atomID; in XC_SetAtomLabelCb() local
233 if ( atomID < 1 || atomID > natoms ) { in XC_SetAtomLabelCb()
274 atomLabel[atomID].width = rf.wid; in XC_SetAtomLabelCb()
337 int atomID; in XC_ClearAtomLabelCb() local
345 if ( atomID < 1 || atomID > natoms ) { in XC_ClearAtomLabelCb()
348 atomID, natoms); in XC_ClearAtomLabelCb()
352 _clearAtomLabel(atomID); in XC_ClearAtomLabelCb()
361 atomLabel[atomID].base = 0; in _clearAtomLabel()
362 atomLabel[atomID].do_display = XC_NO; in _clearAtomLabel()
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/dports/science/xcrysden/xcrysden-1.6.2/examples/Scripting/
H A Datomic_labels.tcl141 scripting::atomicLabels::clear atomID 21
177 scripting::atomicLabels::render atomID 4 off
179 scripting::atomicLabels::render atomID 4 on
181 scripting::atomicLabels::render atomID 5 off
183 scripting::atomicLabels::render atomID 5 on
185 scripting::atomicLabels::render atomID 17 off
187 scripting::atomicLabels::render atomID 17 on
189 scripting::atomicLabels::render atomID 11 off
191 scripting::atomicLabels::render atomID 11 on
/dports/science/py-moltemplate/moltemplate-2.19.14/moltemplate/
H A Dpdbsort.py43 self.atomID = setAtomID
55 …elf.chainID, self.seqNum, self.iCode, self.atomID) <= (other.chainID, other.seqNum, other.iCode, o…
58 …self.chainID, self.seqNum, self.iCode, self.atomID) < (other.chainID, other.seqNum, other.iCode, o…
63 …elf.chainID, self.seqNum, self.iCode, self.atomID) == (other.chainID, other.seqNum, other.iCode, o…
91 i += self.atomID
120 atomID = int(line[6:11])
128 atomdescr = AtomDescr(chainID, int(seqNumStr), iCode, int(atomID))
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/mg/
H A Dvpmg.h593 int atomID, /**< Atom index */
606 int atomID /**< Atom index */
616 int atomID, /**< Atom index */
627 int atomID, /**< Atom index */
637 int atomID, /**< Atom index */
651 int atomID, /**< Atom index */
668 int atomID, /**< Atom index */
684 int atomID, /**< Atom index */
700 int atomID, /**< Atom index */
1320 int atomID /** Valist atom ID */
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/fem/
H A Dvcsm.c393 atomID = qParent[iatom]; in Vcsm_update()
438 atomID = qParent[iatom]; in Vcsm_update()
442 sqmNew[isimp][jsimp] = atomID; in Vcsm_update()
466 atomID = affAtoms[iatom]; in Vcsm_update()
476 atomID = affAtoms[iatom]; in Vcsm_update()
488 atomID = sqmNew[isimp][iatom]; in Vcsm_update()
500 atomID = affAtoms[iatom]; in Vcsm_update()
516 atomID = affAtoms[iatom]; in Vcsm_update()
518 (void **)&(thee->qsm[atomID])); in Vcsm_update()
519 thee->qsm[atomID] = qsmNew[iatom]; in Vcsm_update()
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/dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/
H A DGhemicalMMReader.java169 int atomID = Integer.parseInt(atomInfoFields.nextToken()); in readChemModel() local
170 atoms[atomID] = Integer.parseInt(atomInfoFields.nextToken()); in readChemModel()
171 … logger.debug("Set atomic number of atom (" + atomID + ") to: " + atoms[atomID]); in readChemModel()
214 int atomID = Integer.parseInt(atomInfoFields.nextToken()); in readChemModel() local
218 atomxs[atomID] = x; in readChemModel()
219 atomys[atomID] = y; in readChemModel()
220 atomzs[atomID] = z; in readChemModel()
232 int atomID = Integer.parseInt(atomInfoFields.nextToken()); in readChemModel() local
234 atomcharges[atomID] = charge; in readChemModel()
/dports/science/xcrysden/xcrysden-1.6.2/Tcl/
H A DscriptingAtomicLabels.tcl257 proc scripting::atomicLabels::atomID {atomID args} { procedure
260 _parseOptions atomID $args
261 _checkAtomID atomID $atomID
262 _mapCustomValues $atomID
264 xc_setatomlabel .mesa $atomID \
693 proc scripting::atomicLabels::_mapCustomValues {atomID} { argument
/dports/science/jmol/jmol-14.32.7/src/org/jmol/modelsetbio/
H A DMonomer.java158 int atomID = interestingAtomIDs[i]; in scanForOffsets() local
163 if (atomID < 0) { in scanForOffsets()
164 atomIndex = specialAtomIndexes[~atomID]; // optional in scanForOffsets()
166 atomIndex = specialAtomIndexes[atomID]; // required in scanForOffsets()
176 …Logger.warn("Monomer.scanForOffsets i="+i+" atomID="+atomID+" atomIndex:"+atomIndex+" firstAtomInd… in scanForOffsets()
177 if (atomID < 0) { in scanForOffsets()
318 byte thisID = atom.atomID; in updateOffsetsForAlternativeLocations()
333 byte atomID = atoms[iNew].atomID; in updateOffsetsForAlternativeLocations()
334 if (atomID != thisID || atomID == 0 in updateOffsetsForAlternativeLocations()
/dports/science/lammps/lammps-stable_29Sep2021/src/RIGID/
H A Dfix_shake.h147 tagint atomID; member
151 tagint atomID, partnerID; member
156 tagint atomID, partnerID; member
161 tagint atomID; member
/dports/games/xblast/xblast-2.10.4/
H A Dcentral.c408 XBAtom atom, atomID; in Central_ReceivePlayerConfig() local
422 atomID = GUI_IntToAtom (pid); in Central_ReceivePlayerConfig()
423 if (RetrievePlayerEx (CT_Central, atomID, &idPlayer)) { in Central_ReceivePlayerConfig()
434 StorePlayerEx (CT_Central, atomID, &tmpPlayer); in Central_ReceivePlayerConfig()
453 atomID = GUI_IntToAtom (pid); in Central_ReceivePlayerConfig()
454 while (NULL != GetPlayerName (CT_Central, atomID)) { in Central_ReceivePlayerConfig()
456 atomID = GUI_IntToAtom (pid); in Central_ReceivePlayerConfig()
462 StorePlayerEx (CT_Central, atomID, &tmpPlayer); in Central_ReceivePlayerConfig()
H A Duser.c139 XBAtom atom, atomID; in User_ReceivePlayerConfig() local
151 atomID = GUI_IntToAtom (i); in User_ReceivePlayerConfig()
152 StorePlayerEx (CT_Central, atomID, &tmpPlayer); in User_ReceivePlayerConfig()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dspecial.cpp178 idbuf[i].atomID = tag[i]; in atom_owners()
260 i = atom->map(outbuf[m].atomID); in onetwo_build_newton()
282 i = atom->map(outbuf[m].atomID); in onetwo_build_newton()
391 i = atom->map(outbuf[m].atomID); in onethree_build()
416 i = atom->map(outbuf[m].atomID); in onethree_build()
493 i = atom->map(outbuf[m].atomID); in onefour_build()
517 i = atom->map(outbuf[m].atomID); in onefour_build()
980 i = atom->map(outbuf[m].atomID); in angle_trim()
1152 i = atom->map(outbuf[m].atomID); in dihedral_trim()
1217 atomIDs[i] = in[i].atomID; in rendezvous_ids()
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H A Dspecial.h40 tagint atomID; member
44 tagint atomID, partnerID; member
/dports/biology/protomol/protomol/framework/topology/
H A Dtopologyutilities.cpp670 atomSet->insert(atomID); in getAtomsBondedtoDihedral()
682 if (atom1 == atomID){ in getAtomsBondedtoDihedral()
730 unsigned int atomID; in set_angles() local
741 atomID = nodeStack->getElement(pos); in set_angles()
763 atomID = nodeStack->getElement(x); in set_angles()
786 if (tempBond2 != atomID) { in build_angle_list()
789 if (tempBond1 != atomID) { in build_angle_list()
800 nodeStack.addElement(atomID); in build_angle_list()
801 (*angles)[atomID].setAngle(rotAngle); in build_angle_list()
802 curElement = atomID; in build_angle_list()
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/dports/emulators/ppsspp-qt5/ppsspp-1.12.3/Windows/
H A DTouchInputHandler.cpp107 ATOM atomID = 0; in disablePressAndHold() local
111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold()
114 if (atomID == 0) in disablePressAndHold()
/dports/emulators/ppsspp/ppsspp-1.12.3/Windows/
H A DTouchInputHandler.cpp107 ATOM atomID = 0; in disablePressAndHold() local
111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold()
114 if (atomID == 0) in disablePressAndHold()
/dports/emulators/libretro-ppsspp/ppsspp-1.12.3/Windows/
H A DTouchInputHandler.cpp107 ATOM atomID = 0; in disablePressAndHold() local
111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold()
114 if (atomID == 0) in disablePressAndHold()
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dcrkformat.cpp246 int atomID,atomNumber; in ReadCRK() local
262 atomID=0; in ReadCRK()
265 atomID=atoi(tag+4); in ReadCRK()
266 if (atomID>0) in ReadCRK()
288 statomID[numAtoms++]=atomID; in ReadCRK()
/dports/science/cdk/cdk-cdk-2.3/base/datadebug/src/main/java/org/openscience/cdk/debug/
H A DDebugAtomContainer.java640 public void addLonePair(int atomID) { in addLonePair() argument
641 logger.debug("Adding lone pair: ", atomID); in addLonePair()
642 super.addLonePair(atomID); in addLonePair()
649 public void addSingleElectron(int atomID) { in addSingleElectron() argument
650 logger.debug("Adding single electron: ", atomID); in addSingleElectron()
651 super.addSingleElectron(atomID); in addSingleElectron()
H A DDebugPolymer.java535 public void addLonePair(int atomID) { in addLonePair() argument
536 logger.debug("Adding lone pair: ", atomID); in addLonePair()
537 super.addLonePair(atomID); in addLonePair()
542 public void addSingleElectron(int atomID) { in addSingleElectron() argument
543 logger.debug("Adding single electron: ", atomID); in addSingleElectron()
544 super.addSingleElectron(atomID); in addSingleElectron()
H A DDebugMonomer.java533 public void addLonePair(int atomID) { in addLonePair() argument
534 logger.debug("Adding lone pair: ", atomID); in addLonePair()
535 super.addLonePair(atomID); in addLonePair()
540 public void addSingleElectron(int atomID) { in addSingleElectron() argument
541 logger.debug("Adding single electron: ", atomID); in addSingleElectron()
542 super.addSingleElectron(atomID); in addSingleElectron()
H A DDebugAminoAcid.java533 public void addLonePair(int atomID) { in addLonePair() argument
534 logger.debug("Adding lone pair: ", atomID); in addLonePair()
535 super.addLonePair(atomID); in addLonePair()
540 public void addSingleElectron(int atomID) { in addSingleElectron() argument
541 logger.debug("Adding single electron: ", atomID); in addSingleElectron()
542 super.addSingleElectron(atomID); in addSingleElectron()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/
H A Dvacc.c502 int atomID, iatom; in splineAcc() local
512 atomID = atom->id; in splineAcc()
533 int iatom, atomID; in Vacc_splineAcc() local
554 atomID = atom->id; in Vacc_splineAcc()
555 thee->atomFlags[atomID] = 0; in Vacc_splineAcc()
564 int iatom, i, atomID; in Vacc_splineAccGrad() local
590 atomID = atom->id; in Vacc_splineAccGrad()
643 int ipt, iatom, atomID; in Vacc_fastMolAcc() local
662 surf = thee->surf[atomID]; in Vacc_fastMolAcc()
873 int atomID; in Vacc_atomSurf() local
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