Home
last modified time | relevance | path

Searched refs:n_bonds (Results 1 – 12 of 12) sorted by relevance

/dports/science/p5-Chemistry-Canonicalize/Chemistry-Canonicalize-0.11/
H A DCanonicalize.pm207 my $n_bonds = $atom->bonds;
215 return $n_bonds*10_000 + $valence*1000 + $q*100 + $Z;
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Canonicalize-0.10/
H A DCanonicalize.pm183 my $n_bonds = $atom->bonds;
188 return $n_bonds*10_000 + $valence*1000 + $q*100 + $Z;
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dtopology_generate_util.F741 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 …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dtopology_generate_util.F741 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 …]
/dports/science/p5-Chemistry-Bond-Find/Chemistry-Bond-Find-0.23/
H A DFind.pm632 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) {
/dports/science/mol2ps/mol2ps-0.4b_9/
H A Dmol2ps.pas339 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 …]
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Bond-Find-0.21/
H A DFind.pm666 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) {
/dports/science/checkmol/checkmol-0.5_11/
H A Dcheckmol762 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 …]
/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/src/lib/
H A Dtng_io.c111 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 …]
/dports/science/py-abipy/abipy-0.9.0/abipy/electrons/
H A Dlobster.py722 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}
/dports/science/py-pymol/pymol-open-source-2.4.0/layer3/
H A DMoleculeExporter.cpp853 int n_bonds = 0; in writeCTabV3000() local
856 ++n_bonds, bond.ref->order, bond.id1, bond.id2); in writeCTabV3000()
/dports/science/gromacs/gromacs-2021.4/src/external/tng_io/include/tng/
H A Dtng_io.h2322 int64_t *n_bonds,