Searched refs:n_bonds (Results 1 – 12 of 12) sorted by relevance
/dports/science/p5-Chemistry-Canonicalize/Chemistry-Canonicalize-0.11/ |
H A D | Canonicalize.pm | 207 my $n_bonds = $atom->bonds; 215 return $n_bonds*10_000 + $valence*1000 + $q*100 + $Z;
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Canonicalize-0.10/ |
H A D | Canonicalize.pm | 183 my $n_bonds = $atom->bonds; 188 return $n_bonds*10_000 + $valence*1000 + $q*100 + $Z;
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | topology_generate_util.F | 741 n_bonds = 0 779 n_bonds = n_heavy_bonds 820 n_bonds = n_bonds + 1 833 nvar=n_bonds, & 837 CALL reallocate(conn_info%bond_a, 1, n_bonds) 838 CALL reallocate(conn_info%bond_b, 1, n_bonds) 887 IF (output_unit > 0 .AND. n_bonds > 0) THEN 889 n_bonds 1481 IF (n_bonds > old_size) THEN 1486 conn_info%bond_a(n_bonds) = atm1 [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | topology_generate_util.F | 741 n_bonds = 0 779 n_bonds = n_heavy_bonds 820 n_bonds = n_bonds + 1 833 nvar=n_bonds, & 837 CALL reallocate(conn_info%bond_a, 1, n_bonds) 838 CALL reallocate(conn_info%bond_b, 1, n_bonds) 887 IF (output_unit > 0 .AND. n_bonds > 0) THEN 889 n_bonds 1481 IF (n_bonds > old_size) THEN 1486 conn_info%bond_a(n_bonds) = atm1 [all …]
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/dports/science/p5-Chemistry-Bond-Find/Chemistry-Bond-Find-0.23/ |
H A D | Find.pm | 632 my $n_bonds = 0; 633 $n_bonds += $_->order for $atom->bonds; 650 } elsif ($n_bonds > $valence 674 } elsif ($n_bonds + $max_conns - $n_conns < $valence) {
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/dports/science/mol2ps/mol2ps-0.4b_9/ |
H A D | mol2ps.pas | 339 n_bonds : integer; 1343 n_bonds := 0; 3734 if n_bonds > 0 then 4655 if n_bonds > 0 then 5741 if (n_bonds = 0) or (i > n_bonds) then exit; 5794 if (n_bonds = 0) or (i > n_bonds) then exit; 5846 if (n_bonds = 0) or (i > n_bonds) then exit; 7955 if (n_bonds > 0) then 8035 if (n_bonds > 0) then 8115 if (n_bonds > 0) then [all …]
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Bond-Find-0.21/ |
H A D | Find.pm | 666 my $n_bonds = 0; 667 $n_bonds += $_->order for $atom->bonds; 680 } elsif ($n_bonds > $valence) { 702 } elsif ($n_bonds + $max_conns - $n_conns < $valence) {
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/dports/science/checkmol/checkmol-0.5_11/ |
H A D | checkmol | 762 n_bonds : integer; 2485 n_bonds := 0; 3329 tmp_n_bonds := n_bonds; 3330 if (n_bonds > max_bonds) then n_bonds := max_bonds; 3331 if (n_bonds < 0) then n_bonds := 0; 10499 if (n_bonds > 0) then 10589 if (n_bonds > 0) then move(bond^,ndl_bond^,n_bonds*sizeof(bond_rec)); 10652 if (n_bonds > 0) then 10741 if (n_bonds > 0) then move(bond^,tmp_bond^,n_bonds*sizeof(bond_rec)); 12130 if (n_bonds > 0) then [all …]
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/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/src/lib/ |
H A D | tng_io.c | 111 int64_t n_bonds; member 3212 if(molecule->n_bonds > 0) in tng_molecules_block_read() 7338 molecule_temp->n_bonds = molecule->n_bonds; in tng_molecule_system_copy() 7339 if(molecule->n_bonds > 0) in tng_molecule_system_copy() 7599 molecule->n_bonds++; in tng_molecule_bond_add() 8082 molecule->n_bonds = 0; in tng_molecule_init() 8146 molecule->n_bonds = 0; in tng_molecule_destroy() 8239 int64_t *n_bonds, in tng_molsystem_bonds_get() argument 8260 *n_bonds = 0; in tng_molsystem_bonds_get() 8266 *n_bonds += mol_cnt * mol->n_bonds; in tng_molsystem_bonds_get() [all …]
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/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/ |
H A D | lobster.py | 722 type1, index1, type2, index2, dist, avg, n_bonds = match.groups() 728 … avg_data = {'average': float(avg), 'distance': dist, 'n_bonds': int(n_bonds) if n_bonds else None}
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/dports/science/py-pymol/pymol-open-source-2.4.0/layer3/ |
H A D | MoleculeExporter.cpp | 853 int n_bonds = 0; in writeCTabV3000() local 856 ++n_bonds, bond.ref->order, bond.id1, bond.id2); in writeCTabV3000()
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/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/include/tng/ |
H A D | tng_io.h | 2322 int64_t *n_bonds,
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