| /dports/science/cdk/cdk-cdk-2.3/base/test-valencycheck/src/test/java/org/openscience/cdk/tools/ |
| H A D | DeduceBondOrderTestFromExplicitHydrogens.java | 160 IAtom atom4 = new Atom(Elements.CARBON); in xtestButadiene() local
198 IAtom atom4 = new Atom(Elements.CARBON); in testQuinone() local
261 IAtom atom4 = new Atom(Elements.CARBON); in testBenzene() local
321 IAtom atom4 = new Atom(Elements.CARBON); in testPyrrole() local
369 IAtom atom4 = new Atom(Elements.CARBON); in xtestPyridine() local
|
| /dports/science/cdk/cdk-cdk-2.3/tool/builder3d/src/test/java/org/openscience/cdk/modeling/builder3d/ |
| H A D | AtomTetrahedralLigandPlacer3DTest.java | 46 IAtom atom4 = new Atom("H"); in testAdd3DCoordinatesForSinglyBondedLigands_IAtomContainer() local
90 IAtom atom4 = new Atom("H"); in testGet3DCoordinatesForLigands_IAtom_IAtomContainer_IAtomContainer_IAtom_int_double_double() local
|
| /dports/science/cdk/cdk-cdk-2.3/legacy/src/test/java/org/openscience/cdk/smiles/ |
| H A D | DeduceBondSystemToolTest.java | 200 IAtom atom4 = new Atom(Elements.CARBON); in xtestQuinone() local
271 IAtom atom4 = new Atom(Elements.CARBON); in xtestPyrrole() local
322 IAtom atom4 = new Atom(Elements.CARBON); in xtestPyridine() local
394 IAtom atom4 = new Atom(Elements.CARBON); in xtestBenzene() local
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| H A D | FixBondOrdersToolTest.java | 173 IAtom atom4 = new Atom(Elements.CARBON); in xtestPyrrole() local
224 IAtom atom4 = new Atom(Elements.CARBON); in xtestPyridine() local
296 IAtom atom4 = new Atom(Elements.CARBON); in xtestBenzene() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/datadebug/src/test/java/org/openscience/cdk/debug/ |
| H A D | DebugBondTest.java | 65 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testDebugBond_arrayIAtom() local
80 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testDebugBond_arrayIAtom_IBond_Order() local
|
| /dports/science/gromacs/gromacs-2021.4/api/nblib/tests/ |
| H A D | interactions.cpp | 114 ParticleType atom4(ParticleTypeName("a4"), Mass(1)); in TEST() local
143 ParticleType atom4(ParticleTypeName("a4"), Mass(1)); in TEST() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/data/src/test/java/org/openscience/cdk/ |
| H A D | BondTest.java | 66 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testBond_arrayIAtom() local
81 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testBond_arrayIAtom_IBond_Order() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/test-interfaces/src/test/java/org/openscience/cdk/interfaces/ |
| H A D | AbstractBondTest.java | 443 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testMultiCenterCompare() local
454 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testMultiCenterContains() local
469 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testMultiCenterIterator() local
488 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testMultiCenterConnectedAtoms() local
521 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testMultiCenterIsConnectedTo() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/silent/src/test/java/org/openscience/cdk/silent/ |
| H A D | BondTest.java | 65 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testBond_arrayIAtom() local
80 IAtom atom4 = object.getBuilder().newInstance(IAtom.class, "C"); in testBond_arrayIAtom_IBond_Order() local
|
| /dports/biology/protomol/protomol/framework/topology/ |
| H A D | Torsion.h | 41 int atom4; ///< The fourth atom in this interaction. variable
|
| /dports/science/cdk/cdk-cdk-2.3/base/test-atomtype/src/test/java/org/openscience/cdk/atomtype/ |
| H A D | SybylAtomTypeMatcherTest.java | 352 IAtom atom4 = new Atom("F"); in testMnF4() local
442 IAtom atom4 = new Atom("O"); in testMethylNitro_Charged() local
458 IAtom atom4 = new Atom("H"); in testAmmonia() local
494 IAtom atom4 = new Atom("C"); in testDMSO() local
514 IAtom atom4 = new Atom("C"); in testDMSOO() local
536 IAtom atom4 = new Atom("H"); in testCarbokation() local
791 IAtom atom4 = new Atom("C"); in testTinCompound() local
850 IAtom atom4 = new Atom("O"); in testPhosphate() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/test-core/src/test/java/org/openscience/cdk/ |
| H A D | CDKConstantsTest.java | 52 IAtom atom4 = new Atom(Elements.CARBON); in testSingleOrDoubleFlag() local
|
| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
| H A D | neigh_bond.cpp | 335 int i,m,atom1,atom2,atom3,atom4; in dihedral_all() local
389 int i,m,atom1,atom2,atom3,atom4; in dihedral_partial() local
500 int i,m,atom1,atom2,atom3,atom4; in improper_all() local
554 int i,m,atom1,atom2,atom3,atom4; in improper_partial() local
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/ |
| H A D | ntopo_dihedral_partial.cpp | 43 int i,m,atom1,atom2,atom3,atom4; in build() local
|
| H A D | ntopo_dihedral_all.cpp | 42 int i,m,atom1,atom2,atom3,atom4; in build() local
|
| H A D | ntopo_improper_all.cpp | 42 int i,m,atom1,atom2,atom3,atom4; in build() local
|
| H A D | ntopo_improper_partial.cpp | 43 int i,m,atom1,atom2,atom3,atom4; in build() local
|
| H A D | ntopo_dihedral_template.cpp | 45 int i,m,atom1,atom2,atom3,atom4; in build() local
|
| /dports/science/openbabel/openbabel-3.1.1/external/coordgen-master/coordgen/ |
| H A D | sketcherMinimizerEZConstrainInteraction.h | 87 sketcherMinimizerAtom* atom4; variable
|
| /dports/science/coordgenlibs/coordgenlibs-3.0.0/ |
| H A D | sketcherMinimizerEZConstrainInteraction.h | 87 sketcherMinimizerAtom* atom4; variable
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | neigh_bond_kokkos.cpp | 714 …int atom4 = AtomKokkos::map_kokkos<DeviceType>(dihedral_atom4(i,m),map_style,k_map_array,k_map_has… in operator ()() local
814 …int atom4 = AtomKokkos::map_kokkos<DeviceType>(dihedral_atom4(i,m),map_style,k_map_array,k_map_has… in operator ()() local
968 …int atom4 = AtomKokkos::map_kokkos<DeviceType>(improper_atom4(i,m),map_style,k_map_array,k_map_has… in operator ()() local
1068 …int atom4 = AtomKokkos::map_kokkos<DeviceType>(improper_atom4(i,m),map_style,k_map_array,k_map_has… in operator ()() local
|
| /dports/devel/llvm80/llvm-8.0.1.src/tools/lld/unittests/MachOTests/ |
| H A D | MachONormalizedFileToAtomsTests.cpp | 81 const lld::UndefinedAtom *atom4 = *file.undefined().begin(); in TEST() local
|
| /dports/devel/llvm90/llvm-9.0.1.src/tools/lld/unittests/MachOTests/ |
| H A D | MachONormalizedFileToAtomsTests.cpp | 80 const lld::UndefinedAtom *atom4 = *file.undefined().begin(); in TEST() local
|
| /dports/biology/protomol/protomol/applications/iSGProtomol-app/io/ |
| H A D | iSGPARReader.cpp | 378 string atom4(j[3]); in read() local
453 string atom4(j[3]); in read() local
|
| /dports/science/cdk/cdk-cdk-2.3/base/reaction/src/main/java/org/openscience/cdk/reaction/mechanism/ |
| H A D | TautomerizationMechanism.java | 88 IAtom atom4 = atomList.get(3);// hydrogen Atom in initiate() local
|