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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FMCS/
H A DSeed.cpp67 const Atom* end_atom = qmol.getAtomWithIdx(ai); in fillNewBonds() local
70 if (end_atom == in fillNewBonds()
77 NotSet == end_atom_idx ? end_atom : nullptr); in fillNewBonds()
119 const Atom* end_atom = nbi->NewAtom; in grow() local
120 aIdx = seed.addAtom(end_atom); in grow()
172 const Atom* end_atom = nbi.NewAtom; in grow() local
173 aIdx = seed.addAtom(end_atom); in grow()
273 const Atom* end_atom = nbi->NewAtom; in grow() local
274 aIdx = seed.addAtom(end_atom); in grow()
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/
H A Dmc_coordinates.F257 end_atom = 0
261 start_atom = end_atom + 1
262 end_atom = start_atom + natoms - 1
263 CALL get_center_of_mass(coordinates(:, start_atom:end_atom), &
417 end_atom = start_atom + nunits_mol - 1
438 WRITE (*, *) start_atom, end_atom, natoms_tot
481 DO iatom = start_atom, end_atom
486 CALL rotate_molecule(r(:, start_atom:end_atom, imove), mass(:), &
500 DO iatom = start_atom, end_atom
536 WRITE (*, *) start_atom, end_atom, lremove
[all …]
H A Dmc_moves.F197 end_atom = start_atom + nunits_mol - 1
236 DO ipart = start_atom, end_atom
305 DO ipart = start_atom, end_atom
392 DO ipart = start_atom, end_atom
489 end_atom = start_atom + nunits_mol - 1
549 DO iparticle = start_atom, end_atom
813 DO iunit = start_atom, end_atom
827 DO iunit = start_atom, end_atom
842 DO iunit = start_atom, end_atom
1141 end_atom = 0
[all …]
H A Dmc_ensembles.F1181 INTEGER :: current_division, end_atom, group, ibin, idivision, iparticle, iprint, itemp, & local
1288 end_atom = nunits(mol_type(1))
1289 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(1)), &
1291 DO iunit = start_atom, end_atom
1295 DO iparticle = start_atom, end_atom
1314 end_atom = nunits_tot(1)
1315 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(2)), &
1317 DO iunit = start_atom, end_atom
1324 CALL rotate_molecule(r_old(:, start_atom:end_atom), &
1345 DO iparticle = start_atom, end_atom
/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/
H A Dmc_coordinates.F258 end_atom = 0
262 start_atom = end_atom + 1
263 end_atom = start_atom + natoms - 1
264 CALL get_center_of_mass(coordinates(:, start_atom:end_atom), &
418 end_atom = start_atom + nunits_mol - 1
439 WRITE (*, *) start_atom, end_atom, natoms_tot
482 DO iatom = start_atom, end_atom
487 CALL rotate_molecule(r(:, start_atom:end_atom, imove), mass(:), &
501 DO iatom = start_atom, end_atom
537 WRITE (*, *) start_atom, end_atom, lremove
[all …]
H A Dmc_moves.F198 end_atom = start_atom + nunits_mol - 1
237 DO ipart = start_atom, end_atom
306 DO ipart = start_atom, end_atom
393 DO ipart = start_atom, end_atom
490 end_atom = start_atom + nunits_mol - 1
550 DO iparticle = start_atom, end_atom
814 DO iunit = start_atom, end_atom
828 DO iunit = start_atom, end_atom
843 DO iunit = start_atom, end_atom
1142 end_atom = 0
[all …]
H A Dmc_ensembles.F1182 INTEGER :: current_division, end_atom, group, ibin, idivision, iparticle, iprint, itemp, & local
1289 end_atom = nunits(mol_type(1))
1290 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(1)), &
1292 DO iunit = start_atom, end_atom
1296 DO iparticle = start_atom, end_atom
1315 end_atom = nunits_tot(1)
1316 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(2)), &
1318 DO iunit = start_atom, end_atom
1325 CALL rotate_molecule(r_old(:, start_atom:end_atom), &
1346 DO iparticle = start_atom, end_atom
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/
H A DProximityBonds.cpp76 bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom) { in IsBlacklistedPair() argument
78 PRECONDITION(end_atom, "empty atom"); in IsBlacklistedPair()
81 auto *end_info = (AtomPDBResidueInfo *)end_atom->getMonomerInfo(); in IsBlacklistedPair()
90 if (IsBlacklistedAtom(beg_atom) || IsBlacklistedAtom(end_atom)) { in IsBlacklistedPair()
H A DProximityBonds.h19 RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom);
/dports/math/cppad/CppAD-20210000.8/include/cppad/local/
H A Datom_state.hpp28 end_atom enumerator
/dports/math/cppad/CppAD-20210000.8/include/cppad/local/sweep/
H A Drev_jac.hpp180 enum_atom_state atom_state = end_atom; // proper initialization in rev_jac()
639 atom_state == start_atom || atom_state == end_atom in rev_jac()
641 flag = atom_state == end_atom; in rev_jac()
658 atom_state = end_atom; in rev_jac()
H A Drev_hes.hpp172 enum_atom_state atom_state = end_atom; // proper initialization in rev_hes()
623 atom_state == start_atom || atom_state == end_atom in rev_hes()
625 flag = atom_state == end_atom; in rev_hes()
642 atom_state = end_atom; in rev_hes()
H A Dreverse.hpp211 enum_atom_state atom_state = end_atom; // proper initialization in reverse()
238 CPPAD_ASSERT_UNKNOWN( atom_state == end_atom ); in reverse()
650 flag = atom_state == end_atom; in reverse()
670 atom_state = end_atom; in reverse()
H A Dfor_hes.hpp448 atom_state == start_atom || atom_state == end_atom in for_hes()
532 atom_state = end_atom; in for_hes()
546 atom_state = end_atom; in for_hes()
H A Dfor_jac.hpp614 atom_state == start_atom || atom_state == end_atom in for_jac()
704 atom_state = end_atom; in for_jac()
718 atom_state = end_atom; in for_jac()
/dports/math/cppad/CppAD-20210000.8/include/cppad/local/optimize/
H A Dget_par_usage.hpp344 { CPPAD_ASSERT_UNKNOWN( atom_state == end_atom ); in get_par_usage()
396 atom_state = end_atom; in get_par_usage()
405 atom_state = end_atom; in get_par_usage()
H A Dget_op_usage.hpp371 atom_state = end_atom; in get_op_usage()
696 if( atom_state == end_atom ) in get_op_usage()
736 atom_state = end_atom; in get_op_usage()
/dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/
H A Dgcc.c5634 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
5646 end_atom - atom) in input_spec_matches()
5657 int len = end_atom - atom; in switch_matches()
5691 int len = end_atom - atom; in mark_matching_switches()
5723 const char *atom, *end_atom; in handle_braces() local
5764 end_atom = NULL; in handle_braces()
5778 end_atom = p; in handle_braces()
5791 || a_is_spectype || atom == end_atom) in handle_braces()
5807 if (atom && atom == end_atom) in handle_braces()
5845 d_end_atom = end_atom; in handle_braces()
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/dports/lang/gcc48/gcc-4.8.5/gcc/
H A Dgcc.c5575 && !strncmp (input_suffix, atom, end_atom - atom) in input_suffix_matches()
5576 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
5588 end_atom - atom) in input_spec_matches()
5599 int len = end_atom - atom; in switch_matches()
5633 int len = end_atom - atom; in mark_matching_switches()
5665 const char *atom, *end_atom; in handle_braces() local
5712 end_atom = p; in handle_braces()
5724 || a_is_spectype || atom == end_atom) in handle_braces()
5740 if (atom == end_atom) in handle_braces()
5776 d_end_atom = end_atom; in handle_braces()
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/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/
H A Dgcc.c5575 && !strncmp (input_suffix, atom, end_atom - atom) in input_suffix_matches()
5576 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
5588 end_atom - atom) in input_spec_matches()
5599 int len = end_atom - atom; in switch_matches()
5633 int len = end_atom - atom; in mark_matching_switches()
5665 const char *atom, *end_atom; in handle_braces() local
5712 end_atom = p; in handle_braces()
5724 || a_is_spectype || atom == end_atom) in handle_braces()
5740 if (atom == end_atom) in handle_braces()
5776 d_end_atom = end_atom; in handle_braces()
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/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/
H A Dgcc.c6178 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
6190 end_atom - atom) in input_spec_matches()
6201 int len = end_atom - atom; in switch_matches()
6235 int len = end_atom - atom; in mark_matching_switches()
6267 const char *atom, *end_atom; in handle_braces() local
6310 end_atom = NULL; in handle_braces()
6335 end_atom = p; in handle_braces()
6354 end_atom = ep; in handle_braces()
6368 || a_is_spectype || atom == end_atom) in handle_braces()
6384 if (atom && atom == end_atom) in handle_braces()
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/dports/lang/gcc9/gcc-9.4.0/gcc/
H A Dgcc.c6277 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
6289 end_atom - atom) in input_spec_matches()
6300 int len = end_atom - atom; in switch_matches()
6334 int len = end_atom - atom; in mark_matching_switches()
6366 const char *atom, *end_atom; in handle_braces() local
6409 end_atom = NULL; in handle_braces()
6434 end_atom = p; in handle_braces()
6453 end_atom = ep; in handle_braces()
6467 || a_is_spectype || atom == end_atom) in handle_braces()
6483 if (atom && atom == end_atom) in handle_braces()
[all …]
/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/
H A Dgcc.c6178 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
6190 end_atom - atom) in input_spec_matches()
6201 int len = end_atom - atom; in switch_matches()
6235 int len = end_atom - atom; in mark_matching_switches()
6267 const char *atom, *end_atom; in handle_braces() local
6310 end_atom = NULL; in handle_braces()
6335 end_atom = p; in handle_braces()
6354 end_atom = ep; in handle_braces()
6368 || a_is_spectype || atom == end_atom) in handle_braces()
6384 if (atom && atom == end_atom) in handle_braces()
[all …]
/dports/devel/avr-gcc/gcc-10.2.0/gcc/
H A Dgcc.c6280 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
6292 end_atom - atom) in input_spec_matches()
6303 int len = end_atom - atom; in switch_matches()
6337 int len = end_atom - atom; in mark_matching_switches()
6369 const char *atom, *end_atom; in handle_braces() local
6412 end_atom = NULL; in handle_braces()
6437 end_atom = p; in handle_braces()
6456 end_atom = ep; in handle_braces()
6470 || a_is_spectype || atom == end_atom) in handle_braces()
6486 if (atom && atom == end_atom) in handle_braces()
[all …]
/dports/lang/gcc11-devel/gcc-11-20211009/gcc/
H A Dgcc.c6910 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches()
6922 end_atom - atom) in input_spec_matches()
6933 int len = end_atom - atom; in switch_matches()
6967 int len = end_atom - atom; in mark_matching_switches()
6999 const char *atom, *end_atom; in handle_braces() local
7042 end_atom = NULL; in handle_braces()
7067 end_atom = p; in handle_braces()
7086 end_atom = ep; in handle_braces()
7100 || a_is_spectype || atom == end_atom) in handle_braces()
7116 if (atom && atom == end_atom) in handle_braces()
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