/dports/science/tinker/tinker/apbs/include/linux/apbs/ |
H A D | vpmg.h | 557 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 …]
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/dports/science/tinker/tinker/apbs/include/macos/apbs/ |
H A D | vpmg.h | 557 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 …]
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/dports/science/xcrysden/xcrysden-1.6.2/C/ |
H A D | xcFont.c | 97 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() [all …]
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/dports/science/xcrysden/xcrysden-1.6.2/examples/Scripting/ |
H A D | atomic_labels.tcl | 141 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
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/dports/science/py-moltemplate/moltemplate-2.19.14/moltemplate/ |
H A D | pdbsort.py | 43 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))
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/mg/ |
H A D | vpmg.h | 593 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 */ [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/fem/ |
H A D | vcsm.c | 393 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() [all …]
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/dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/ |
H A D | GhemicalMMReader.java | 169 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()
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/dports/science/xcrysden/xcrysden-1.6.2/Tcl/ |
H A D | scriptingAtomicLabels.tcl | 257 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
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/dports/science/jmol/jmol-14.32.7/src/org/jmol/modelsetbio/ |
H A D | Monomer.java | 158 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/RIGID/ |
H A D | fix_shake.h | 147 tagint atomID; member 151 tagint atomID, partnerID; member 156 tagint atomID, partnerID; member 161 tagint atomID; member
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/dports/games/xblast/xblast-2.10.4/ |
H A D | central.c | 408 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()
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H A D | user.c | 139 XBAtom atom, atomID; in User_ReceivePlayerConfig() local 151 atomID = GUI_IntToAtom (i); in User_ReceivePlayerConfig() 152 StorePlayerEx (CT_Central, atomID, &tmpPlayer); in User_ReceivePlayerConfig()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | special.cpp | 178 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() [all …]
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H A D | special.h | 40 tagint atomID; member 44 tagint atomID, partnerID; member
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/dports/biology/protomol/protomol/framework/topology/ |
H A D | topologyutilities.cpp | 670 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() [all …]
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/dports/emulators/ppsspp-qt5/ppsspp-1.12.3/Windows/ |
H A D | TouchInputHandler.cpp | 107 ATOM atomID = 0; in disablePressAndHold() local 111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold() 114 if (atomID == 0) in disablePressAndHold()
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/dports/emulators/ppsspp/ppsspp-1.12.3/Windows/ |
H A D | TouchInputHandler.cpp | 107 ATOM atomID = 0; in disablePressAndHold() local 111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold() 114 if (atomID == 0) in disablePressAndHold()
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/dports/emulators/libretro-ppsspp/ppsspp-1.12.3/Windows/ |
H A D | TouchInputHandler.cpp | 107 ATOM atomID = 0; in disablePressAndHold() local 111 atomID = GlobalAddAtom(tabletAtom); in disablePressAndHold() 114 if (atomID == 0) in disablePressAndHold()
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/dports/science/openbabel/openbabel-3.1.1/src/formats/ |
H A D | crkformat.cpp | 246 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()
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/dports/science/cdk/cdk-cdk-2.3/base/datadebug/src/main/java/org/openscience/cdk/debug/ |
H A D | DebugAtomContainer.java | 640 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()
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H A D | DebugPolymer.java | 535 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()
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H A D | DebugMonomer.java | 533 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()
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H A D | DebugAminoAcid.java | 533 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()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
H A D | vacc.c | 502 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 [all …]
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