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Searched refs:number_of_atoms (Results 1 – 25 of 64) sorted by relevance

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/dports/science/cdk/cdk-cdk-2.3/misc/extra/src/main/java/org/openscience/cdk/io/
H A DZMatrixReader.java133 int number_of_atoms; in readChemFile() local
148 number_of_atoms = Integer.parseInt(token); in readChemFile()
157 String[] types = new String[number_of_atoms]; in readChemFile()
158 double[] d = new double[number_of_atoms]; in readChemFile()
159 int[] d_atom = new int[number_of_atoms]; // Distances in readChemFile()
160 double[] a = new double[number_of_atoms]; in readChemFile()
161 int[] a_atom = new int[number_of_atoms]; // Angles in readChemFile()
162 double[] da = new double[number_of_atoms]; in readChemFile()
163 int[] da_atom = new int[number_of_atoms]; // Diederangles in readChemFile()
167 while (i < number_of_atoms) { in readChemFile()
[all …]
/dports/science/xtb/xtb-6.4.1/src/io/reader/
H A Dctfile.f9071 integer :: number_of_atoms, number_of_bonds, number_of_atom_lists, &
102 & number_of_atoms, number_of_bonds, number_of_atom_lists, &
109 allocate(sdf(number_of_atoms), source=sdf_data())
110 allocate(xyz(3, number_of_atoms))
111 allocate(sym(number_of_atoms))
113 do iatom = 1, number_of_atoms
/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/t/
H A Ddescriptor.t11 number_of_atoms => sub {
18 my $n = $mol->descriptor('number_of_atoms');
19 is ($n, 8, 'number_of_atoms == 8');
/dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/nanoquanta-netcdf/
H A Dnq-netcdf.cdl4 number_of_atoms = 5;
11 int atom_species(number_of_atoms);
12 double reduced_atom_positions(number_of_atoms, number_of_reduced_dimensions);
/dports/science/berkeleygw/BGW-2.0.0/MeanField/ABINIT/
H A Dread_abi.f9039 integer::number_of_atoms component
350 write(*,'("number of atoms = ",i3)')hdr%number_of_atoms
414 SAFE_ALLOCATE(typat,(hdr%number_of_atoms) )
417 SAFE_ALLOCATE(xred,(3,hdr%number_of_atoms) )
477 read(iunit) residm,xred(1:3,1:hdr%number_of_atoms),etotal,fermi_energy
482 SAFE_ALLOCATE(hdr%znucl,(hdr%number_of_atoms))
483 SAFE_ALLOCATE(hdr%xred,(3,hdr%number_of_atoms))
487 SAFE_ALLOCATE(geom%atom_species,(hdr%number_of_atoms) )
491 SAFE_ALLOCATE(geom%reduced_atom_positions,(3,hdr%number_of_atoms) )
507 do iatom=1,hdr%number_of_atoms
[all …]
/dports/devel/py-cclib/cclib-1.7.1/test/io/
H A Dtestcjsonwriter.py43 number_of_atoms = json_data['properties']['number of atoms']
44 self.assertEqual(number_of_atoms, data.natom)
57 self.assertTrue(max(indices) < number_of_atoms)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_cp2k.F73 number_of_atoms local
114 number_of_atoms = section_get_ival(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS")
115 IF (number_of_atoms < 1) THEN
118 newsize = number_of_atoms
206 IF (natom == number_of_atoms) EXIT
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_cp2k.F73 number_of_atoms local
114 number_of_atoms = section_get_ival(subsys_section, "TOPOLOGY%NUMBER_OF_ATOMS")
115 IF (number_of_atoms < 1) THEN
118 newsize = number_of_atoms
206 IF (natom == number_of_atoms) EXIT
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dfragments.f9047 integer, intent(in) :: number_of_atoms local
48 allocate(self%list(number_of_atoms), source=0)
/dports/graphics/freeglut/freeglut-3.2.1/src/x11/
H A Dfg_init_x11.c146 int number_of_atoms; in fgHintPresent() local
152 number_of_atoms = fghGetWindowProperty(window, in fgHintPresent()
156 for (i = 0; i < number_of_atoms; i++) in fgHintPresent()
/dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/
H A DXYZReader.java142 int number_of_atoms = 0; in readChemFile() local
152 number_of_atoms = Integer.parseInt(token); in readChemFile()
161 for (int i = 0; i < number_of_atoms; i++) { in readChemFile()
/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/propka30/Source/
H A Dresidue.py191 number_of_atoms = len(self.center_atoms)
199 if number_of_atoms > 0:
200 self.x = self.x/number_of_atoms
201 self.y = self.y/number_of_atoms
202 self.z = self.z/number_of_atoms
806 number_of_atoms = 0
809 number_of_atoms += 1
815 translate[i] = translate[i]/number_of_atoms
/dports/graphics/mupdf/mupdf-1.18.0-source/thirdparty/freeglut/src/x11/
H A Dfg_init_x11.c150 int number_of_atoms; in fgHintPresent() local
156 number_of_atoms = fghGetWindowProperty(window, in fgHintPresent()
160 for (i = 0; i < number_of_atoms; i++) in fgHintPresent()
/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/tpr/
H A Dobj.py69 self.name, self.number_of_atoms(), self.number_of_residues())
71 def number_of_atoms(self): member in MoleculeKind
/dports/science/berkeleygw/BGW-2.0.0/Visual/rocksalt/
H A Dnacl.mat4 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_un/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_adc2_TD/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_trip/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_un/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_trip/
H A Dcoord5 number_of_atoms 2
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_cc2_gopt/
H A Dcoord7 number_of_atoms 3
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2/
H A Dcoord6 number_of_atoms 3
/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2_ricc2/
H A Dcoord6 number_of_atoms 3

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