| /dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/t/ |
| H A D | exception.t | 22 qr/guess format/, "unknown format (read)";
31 qr/guess format/, "unknown format (write)";
34 qr/unknown descriptor/, "unknown descriptor (bogus)";
39 my ($a1, $a2, $a3) = $mol->atoms;
42 qr/three/, "three atoms needed for angle";
45 qr/four/, "four atoms needed for dihedral";
|
| /dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/agni/ |
| H A D | log.20Jan21.adatom.g++.1 | 11 reading atoms ...
12 181 atoms
18 WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
19 WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
20 WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
33 # dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
61 Loop time of 16.4158 on 1 procs for 1000 steps with 181 atoms
|
| H A D | log.20Jan21.adatom.g++.4 | 11 reading atoms ...
12 181 atoms
18 WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
19 WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
20 WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
33 # dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
61 Loop time of 4.67437 on 4 procs for 1000 steps with 181 atoms
|
| H A D | log.20Jan21.vacancy.g++.4 | 10 reading atoms ...
11 31 atoms
17 WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
18 WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
19 WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
33 dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
61 Loop time of 0.91769 on 4 procs for 1000 steps with 31 atoms
|
| H A D | log.20Jan21.vacancy.g++.1 | 10 reading atoms ...
11 31 atoms
17 WARNING: Ignoring unknown tag 'Rs' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
18 WARNING: Ignoring unknown tag 'neighbors' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
19 WARNING: Ignoring unknown tag 'lambda' in AGNI potential file. (src/USER-MISC/pair_agni.cpp:440)
33 dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
61 Loop time of 2.92678 on 1 procs for 1000 steps with 31 atoms
|
| /dports/editors/libreoffice/libreoffice-7.2.6.2/offapi/com/sun/star/util/ |
| H A D | XAtomServer.idl | 38 <p>a note on atoms:<br>
49 advantage of this is that atoms in one class may be kept
72 the descriptions for all atoms of the requested classes
77 @param atoms
81 the strings for the requested atoms
85 /** returns the atoms that have been registered to a class after an
88 <p>Hint to implementor: using ascending atoms is the easiest way
89 to decide, which atoms are recent.</p>
106 the class of atoms in question
112 if true a new atom will be created for an unknown string
[all …]
|
| /dports/editors/libreoffice6/libreoffice-6.4.7.2/offapi/com/sun/star/util/ |
| H A D | XAtomServer.idl | 38 <p>a note on atoms:<br>
49 advantage of this is that atoms in one class may be kept
72 the descriptions for all atoms of the requested classes
77 @param atoms
81 the strings for the requested atoms
85 /** returns the atoms that have been registered to a class after an
88 <p>Hint to implementor: using ascending atoms is the easiest way
89 to decide, which atoms are recent.</p>
106 the class of atoms in question
112 if true a new atom will be created for an unknown string
[all …]
|
| /dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Mol-0.35/t/ |
| H A D | exception.t | 22 qr/guess format/, "unknown format (read)";
31 qr/guess format/, "unknown format (write)";
36 my ($a1, $a2, $a3) = $mol->atoms;
39 qr/three/, "three atoms needed for angle";
42 qr/four/, "four atoms needed for dihedral";
|
| /dports/www/qt5-webengine/qtwebengine-everywhere-src-5.15.2/src/3rdparty/chromium/third_party/webdriver/ |
| H A D | README.chromium | 4 Version: unknown
18 atoms.h, atoms.cc
19 These atoms are generated by the webdriver team and are to be checked in
23 Generating the atoms require a build tool named Bazel. Download it
26 To generate the atoms using the code found in selenium tree:
31 $ cp bazel-bin/javascript/chrome-driver/atoms.h \
32 <chromium_dir>/src/third_party/webdriver/atoms.h
33 $ cp bazel-bin/javascript/chrome-driver/atoms.cc \
34 <chromium_dir>/src/third_party/webdriver/atoms.cc
36 The atoms.h/cc files are only used directly in the chrome version of
[all …]
|
| /dports/www/chromium-legacy/chromium-88.0.4324.182/third_party/webdriver/ |
| H A D | README.chromium | 4 Version: unknown
18 atoms.h, atoms.cc
19 These atoms are generated by the webdriver team and are to be checked in
23 Generating the atoms require a build tool named Bazel. Download it
26 To generate the atoms using the code found in selenium tree:
31 $ cp bazel-bin/javascript/chrome-driver/atoms.h \
32 <chromium_dir>/src/third_party/webdriver/atoms.h
33 $ cp bazel-bin/javascript/chrome-driver/atoms.cc \
34 <chromium_dir>/src/third_party/webdriver/atoms.cc
36 The atoms.h/cc files are only used directly in the chrome version of
[all …]
|
| /dports/science/qbox/qbox-public-rel1_73_3/src/ |
| H A D | ExtForceSet.cpp | 39 bool ExtForceSet::define_extforce(AtomSet &atoms, int argc, char **argv) in define_extforce() argument
41 enum extforce_type { unknown, atomic_type, pair_type, global_type } in define_extforce() enumerator
42 type = unknown; in define_extforce()
109 Atom *a1 = atoms.findAtom(name1); in define_extforce()
164 Atom *a1 = atoms.findAtom(name1); in define_extforce()
165 Atom *a2 = atoms.findAtom(name2); in define_extforce()
391 void ExtForceSet::setup(AtomSet& atoms) in setup() argument
395 extforce_list[i]->setup(atoms); in setup()
|
| H A D | ConstraintSet.cpp | 46 enum constraint_type { unknown, position_type, distance_type, in define_constraint() enumerator
48 type = unknown; in define_constraint()
118 Atom *a1 = atoms.findAtom(name1); in define_constraint()
173 Atom *a1 = atoms.findAtom(name1); in define_constraint()
174 Atom *a2 = atoms.findAtom(name2); in define_constraint()
270 Atom *a1 = atoms.findAtom(name1); in define_constraint()
637 setup(atoms); in enforce()
638 atoms.get_positions(r0); in enforce()
640 atoms.get_velocities(v0); in enforce()
642 atoms.set_positions(rp); in enforce()
[all …]
|
| /dports/science/gromacs/gromacs-2021.4/docs/release-notes/2019/major/ |
| H A D | bugs-fixed.rst | 7 Fix bug with unusual off-diagonal elements communicating too few atoms.
13 enough so that atoms will not move across additional domains.
42 Issue with do_dssp and unknown residues
45 The :ref:`do_dssp <gmx do_dssp>` tool would fail with unknown residues,
|
| /dports/science/cdk/cdk-cdk-2.3/storage/smiles/src/main/java/org/openscience/cdk/smiles/ |
| H A D | BeamToCDK.java | 135 ac.setAtoms(atoms); in toAtomContainer()
138 atoms[i] = ac.getAtom(i); in toAtomContainer()
144 bond.setAtoms(new IAtom[]{atoms[u], atoms[v]}); in toAtomContainer()
158 if (!kekule && atoms[u].isAromatic() && atoms[v].isAromatic()) { in toAtomContainer()
464 …return new TetrahedralChirality(atoms[u], new IAtom[]{atoms[vs[0]], atoms[vs[1]], atoms[vs[2]], at… in newTetrahedral()
489 new IAtom[]{atoms[vs[0]], atoms[vs[1]], atoms[vs[2]], atoms[vs[3]]}, in newSquarePlanar()
500 … new IAtom[]{atoms[vs[0]], atoms[vs[1]], atoms[vs[2]], atoms[vs[3]], atoms[vs[4]]}, in newTrigonalBipyramidal()
569 …turn new org.openscience.cdk.stereo.ExtendedTetrahedral(atoms[u], new IAtom[]{atoms[xs[0]], atoms[… in newExtendedTetrahedral()
570 atoms[xs[2]], atoms[xs[3]]}, stereo); in newExtendedTetrahedral()
628 boolean unknown = element == Element.Unknown; in newCDKAtom()
[all …]
|
| /dports/www/chromium-legacy/chromium-88.0.4324.182/third_party/llvm/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/tinygo/tinygo-0.14.1/llvm-project/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/wasi-libcxx/llvm-project-13.0.1.src/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm11/llvm-11.0.1.src/tools/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm-cheri/llvm-project-37c49ff00e3eadce5d8703fdc4497f28458c64a8/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm90/llvm-9.0.1.src/tools/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm12/llvm-project-12.0.1.src/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm10/llvm-10.0.1.src/tools/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/lang/rust/rustc-1.58.1-src/src/llvm-project/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/llvm-devel/llvm-project-f05c95f10fc1d8171071735af8ad3a9e87633120/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|
| /dports/devel/wasi-compiler-rt13/llvm-project-13.0.1.src/lld/test/mach-o/ |
| H A D | arm-subsections-via-symbols.yaml | 4 # that atoms are non-dead-strip and there is a layout-after references
5 # chaining atoms together.
13 OS: unknown
42 # CHECK:defined-atoms:
|