| /dports/science/drawxtl/DRAWxtl/source/DRAWxtl55/ |
| H A D | cursor.cxx | 216 int lastatom, i; in update_cursor_window() local
244 lastatom = -1; in update_cursor_window()
248 switch (lastatom) { in update_cursor_window()
269 o_vert[3 * cur_atom[lastatom]], o_vert[3 * cur_atom[lastatom] + 1], in update_cursor_window()
283 …tf (string, "Angle\t%4s-%4s\t-%4s\t\t%.3f",cur_name[lastatom],cur_name[lastatom-1],cur_name[lastat… in update_cursor_window()
309 cur_name[lastatom], cur_name[lastatom - 1]); in update_cursor_window()
310 if (lastatom > 1) { in update_cursor_window()
344 …cur_name[lastatom - 2], dist (cur_atom[lastatom], cur_atom[lastatom - 2]), dist (cur_atom[lastato… in update_cursor_window()
345 if (lastatom > 2) { in update_cursor_window()
360 dist(cur_atom[lastatom], cur_atom[lastatom - 3]), in update_cursor_window()
[all …]
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| /dports/biology/babel/babel-1.6/ |
| H A D | smilesto.c | 107 if(!addatomtocontab(&frag, atname, &lastatom, nextbond)) in smilestocontab()
125 if(!addatomtocontab(&frag, atname, &lastatom, nextbond)) in smilestocontab()
143 ringatom[rno] = lastatom; in smilestocontab()
147 if(!closecontabring(frag, ringatom[rno], lastatom)) in smilestocontab()
159 bstack[bstackptr++] = lastatom; in smilestocontab()
171 lastatom = bstack[--bstackptr]; in smilestocontab()
267 if(aromaticsmilessym((*frag)->atom[*lastatom].symbol)) in addatomtocontab()
294 bptr = &((*frag)->atom[*lastatom]); in addatomtocontab()
300 aptr->bondedto[0] = *lastatom; in addatomtocontab()
310 printf("Too many bonds to atom %d\n", (*lastatom)+1); in addatomtocontab()
[all …]
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| H A D | babel.h | 432 extern int addatomtocontab(smilescontab_t **frag, char *atname, int *lastatom, smilesbond_t bondtyp…
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| /dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
| H A D | pair_kokkos.h | 272 const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
273 Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
328 int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
329 Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
391 const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
392 Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
486 const int lastatom = firstatom + atoms_per_team < inum ? firstatom + atoms_per_team : inum;
487 Kokkos::parallel_for(Kokkos::TeamThreadRange(team, firstatom, lastatom), [&] (const int &ii) {
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| H A D | fix_qeq_reaxff_kokkos.cpp | 507 int lastatom = in compute_h_team() local
547 int totalnbrs = s_firstnbr[lastatom - firstatom - 1] + in compute_h_team()
548 s_numnbrs[lastatom - firstatom - 1]; in compute_h_team()
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| /dports/devel/py-cclib/cclib-1.7.1/cclib/parser/ |
| H A D | jaguarparser.py | 393 lastatom = "X"
437 if lastatom != info[1]:
456 lastatom = info[1]
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| /dports/science/shelxle/shelxle-1.0.1352/ |
| H A D | dsreditwindow.cpp | 786 QString lastatom; in setSelectedAtoms() local
796 lastatom = atname; in setSelectedAtoms()
808 && (firstatom.size() > 0) && (lastatom.size() > 0)) { in setSelectedAtoms()
810 restrEdit->append(QString("RIGU %1 > %2").arg(firstatom, lastatom)); in setSelectedAtoms()
811 restrEdit->append(QString("SIMU %1 > %2").arg(firstatom, lastatom)); in setSelectedAtoms()
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/pulling/ |
| H A D | pull_rotation.cpp | 215 int* lastatom; member
1629 sd->nat = erg->lastatom[slabIndex] - erg->firstatom[slabIndex] + 1; in flex_fit_angle_perslab()
1633 for (int l = erg->firstatom[slabIndex]; l <= erg->lastatom[slabIndex]; l++) in flex_fit_angle_perslab()
1827 for (int i = erg->firstatom[slabIndex]; i <= erg->lastatom[slabIndex]; i++) in flex2_precalc_inner_sum()
1912 for (int i = erg->firstatom[slabIndex]; i <= erg->lastatom[slabIndex]; i++) in flex_precalc_inner_sum()
2479 erg->lastatom[slabIndex] = i; in get_firstlast_atom_per_slab()
2507 static inline int get_last_slab(const gmx_enfrotgrp* erg, rvec lastatom) /* Last atom along v */ in get_last_slab() argument
2511 … static_cast<double>((iprod(lastatom, erg->vec) + erg->max_beta) / erg->rotg->slab_dist))); in get_last_slab()
2517 rvec lastatom) /* Last atom along v */ in get_firstlast_slab_check() argument
2520 erg->slab_last = get_last_slab(erg, lastatom); in get_firstlast_slab_check()
[all …]
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/molfile/ |
| H A D | molfile_plugin.h | 944 int lastatom,
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| /dports/biology/emboss/EMBOSS-6.6.0/ajax/core/ |
| H A D | ajpdbio.c | 4027 ajuint lastatom = 0U; /* Line number of last coordinate line read in pdbioMaskChains() local
4072 firstatom = lastatom = pdbfile->idxfirst; in pdbioMaskChains()
4148 pdbfile->linetype[lastatom] = pdbfileELinetypeIgnore; in pdbioMaskChains()
4159 for (j = firstatom; j <= lastatom; j++) in pdbioMaskChains()
4170 if (firstatom == lastatom) in pdbioMaskChains()
4175 firstatom + 1, lastatom + 1); in pdbioMaskChains()
4201 lastatom = i; in pdbioMaskChains()
4250 odd = (!(ajResidueFromTriplet(pdbfile->rtype[lastatom - 1], &tmp))); in pdbioMaskChains()
4255 for (j = firstatom; j <= lastatom; j++) in pdbioMaskChains()
4266 if (firstatom == lastatom) in pdbioMaskChains()
[all …]
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| /dports/science/wxmacmolplt/wxmacmolplt-7.7-43-g9a46f7a/src/ |
| H A D | MoleculeData.cpp | 678 long lastatom=0; in ParseFMOIds() local
689 lastatom = tempL; in ParseFMOIds()
691 if (lastatom==0) { in ParseFMOIds()
699 if ((tempL <= (lastatom))||(tempL > AtomCount)) { in ParseFMOIds()
702 -1*tempL, lastatom); in ParseFMOIds()
705 for (long jatom=lastatom; jatom < tempL; jatom++) { in ParseFMOIds()
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| /dports/science/opsin/dan2097-opsin-9b25f7546b67/opsin-core/src/main/java/uk/ac/cam/ch/wwmm/opsin/ |
| H A D | StructureBuilder.java | 777 Atom lastatom = atomList.get(1); in replaceCarbonylOxygenWithReplacementFragments() local
778 …lastatom.addLocant(lastatom.getElement().toString() + numericLocantAtomConnectedToCarbonyl.getFirs… in replaceCarbonylOxygenWithReplacementFragments()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/converter/ |
| H A D | g03tools.cpp | 1731 int lastatom=basisset_find_atomlast(basissetstring,iline); in g03log_analyze_basisset() local
1732 for ( ; iline <= lastatom; ) { in g03log_analyze_basisset()
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