/dports/science/cdk/cdk-cdk-2.3/misc/extra/src/main/java/org/openscience/cdk/io/ |
H A D | ZMatrixReader.java | 133 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 …]
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/dports/science/xtb/xtb-6.4.1/src/io/reader/ |
H A D | ctfile.f90 | 71 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
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/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/t/ |
H A D | descriptor.t | 11 number_of_atoms => sub { 18 my $n = $mol->descriptor('number_of_atoms'); 19 is ($n, 8, 'number_of_atoms == 8');
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/dports/science/v_sim/v_sim-3.8.0/lib/plug-ins/nanoquanta-netcdf/ |
H A D | nq-netcdf.cdl | 4 number_of_atoms = 5; 11 int atom_species(number_of_atoms); 12 double reduced_atom_positions(number_of_atoms, number_of_reduced_dimensions);
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/ABINIT/ |
H A D | read_abi.f90 | 39 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 …]
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/dports/devel/py-cclib/cclib-1.7.1/test/io/ |
H A D | testcjsonwriter.py | 43 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)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_cp2k.F | 73 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
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_cp2k.F | 73 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
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | fragments.f90 | 47 integer, intent(in) :: number_of_atoms local 48 allocate(self%list(number_of_atoms), source=0)
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/dports/graphics/freeglut/freeglut-3.2.1/src/x11/ |
H A D | fg_init_x11.c | 146 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()
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/dports/science/cdk/cdk-cdk-2.3/storage/io/src/main/java/org/openscience/cdk/io/ |
H A D | XYZReader.java | 142 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()
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/propka30/Source/ |
H A D | residue.py | 191 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
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/dports/graphics/mupdf/mupdf-1.18.0-source/thirdparty/freeglut/src/x11/ |
H A D | fg_init_x11.c | 150 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()
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/dports/science/py-MDAnalysis/MDAnalysis-0.19.2/MDAnalysis/topology/tpr/ |
H A D | obj.py | 69 self.name, self.number_of_atoms(), self.number_of_residues()) 71 def number_of_atoms(self): member in MoleculeKind
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/dports/science/berkeleygw/BGW-2.0.0/Visual/rocksalt/ |
H A D | nacl.mat | 4 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_un/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_adc2_TD/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_trip/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_un/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_trip/ |
H A D | coord | 5 number_of_atoms 2
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_cc2_gopt/ |
H A D | coord | 7 number_of_atoms 3
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2/ |
H A D | coord | 6 number_of_atoms 3
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/dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2_ricc2/ |
H A D | coord | 6 number_of_atoms 3
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