| /dports/science/lammps/lammps-stable_29Sep2021/doc/src/ |
| H A D | compute_gyration_shape_chunk.rst | 31 The three computed shape parameters are the asphericity, b, the acylindricity, c,
42 can be found in :ref:`(Theodorou) <Theodorou2>`. The asphericity is always non-negative and zero
44 of particles is spherically symmetric (hence the name asphericity) but also whenever the particle
72 eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
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| H A D | compute_gyration_shape.rst | 31 The three computed shape parameters are the asphericity, b, the acylindricity, c,
43 The asphericity is always non-negative and zero only when the three principal
45 is spherically symmetric (hence the name asphericity) but also whenever the particle
71 eigenvalues of the gyration tensor followed by the asphericity, the acylindricity
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| /dports/science/plumed/plumed2-2.7.2/regtest/basic/rt36/ |
| H A D | plumed.dat | 17 asphericity: GYRATION TYPE=ASPHERICITY ATOMS=13,15,17,1,3
30 ARG=rgyr,trace,gtpc_3,asphericity,rgyr_2
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | test3D.cpp | 391 val = RDKit::Descriptors::asphericity(*m); in test3DVals()
409 val = RDKit::Descriptors::asphericity(*m); in test3DVals()
428 val = RDKit::Descriptors::asphericity(*m); in test3DVals()
464 val = RDKit::Descriptors::asphericity(m); in test3DEdges()
488 val = RDKit::Descriptors::asphericity(m); in test3DEdges()
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| H A D | PMI.h | 108 RDKIT_DESCRIPTORS_EXPORT double asphericity(const ROMol&, int confId = -1,
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| H A D | catch_tests.cpp | 151 RDKit::Descriptors::asphericity};
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| H A D | PMI.cpp | 206 double asphericity(const ROMol& mol, int confId, bool useAtomicMasses, in asphericity() function
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| /dports/science/py-MDAnalysisTests/MDAnalysisTests-0.19.2/MDAnalysisTests/core/ |
| H A D | test_atomgroup.py | 895 assert_almost_equal(ag.asphericity(), ref_noPBC['Asph'], self.prec)
908 assert_almost_equal(ag.asphericity(pbc=True), ref_PBC['Asph'], self.prec)
1380 a = universe.select_atoms('segid 4AKE').asphericity()
1386 ref = ag.asphericity()
1388 assert not np.allclose(ag2.asphericity(), ref)
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| /dports/math/R/R-4.1.2/src/library/stats/man/ |
| H A D | anova.mlm.Rd | 49 Corrections for asphericity known as the Greenhouse--Geisser,
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| /dports/math/libRmath/R-4.1.1/src/library/stats/man/ |
| H A D | anova.mlm.Rd | 49 Corrections for asphericity known as the Greenhouse--Geisser,
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/core/ |
| H A D | topologyattrs.py | 995 def asphericity(group, pbc=None): member in Masses
1053 ('asphericity', asphericity))
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/Wrap/ |
| H A D | rdMolDescriptors.cpp | 1756 "CalcAsphericity", RDKit::Descriptors::asphericity, in BOOST_PYTHON_MODULE()
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| /dports/science/py-MDAnalysis/MDAnalysis-0.19.2/ |
| H A D | CHANGELOG | 1385 * new AtomGroup.asphericity() and AtomGroup.shapeParameter()
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| /dports/math/gap/gap-4.11.0/pkg/Browse/bibl/ |
| H A D | gap-publishednicer.bib | 41465 relative asphericity},
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| /dports/textproc/p5-Unicode-Tussle/Unicode-Tussle-1.111/data/ |
| H A D | words.utf8 | 19694 asphericity aspheˈricity ← aspheric
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