From 630c981f553470ca7eaa330ef8e5094caf3fdda6 Mon Sep 17 00:00:00 2001 From: Konstantin Mordovskih Date: Tue, 10 Nov 2026 07:18:38 +0300 Subject: [PATCH 1/7] #3976: Draw brackets and labels of bracketed S-groups in PNG and SVG --- .../ref/rendering/sgroup_brackets.py.out | 43 ++ .../molecules/sgroups/copolymer-alt.mol | 28 + .../molecules/sgroups/copolymer-ran.mol | 28 + .../sgroups/copolymer-without-subtype.mol | 27 + .../sgroups/sru-brackets-horizontal.mol | 19 + .../sgroups/sru-brackets-swapped.mol | 28 + .../molecules/sgroups/sru-cxsmiles.smi | 1 + .../molecules/sgroups/sru-rotated-30.mol | 28 + .../molecules/sgroups/sru-three-brackets.mol | 23 + .../molecules/sgroups/sru-without-scn.mol | 16 + .../rendering/ref/linux/mol-with-indices.png | Bin 19414 -> 19196 bytes .../ref/linux/molfile/3283_exp_svg.ket_q.png | Bin 5847 -> 5939 bytes .../ref/linux/molfile/3283_exp_svg.ket_t.png | Bin 5338 -> 5495 bytes .../ref/linux/molfile/3283_exp_svg.mol_q.png | Bin 6092 -> 6343 bytes .../ref/linux/molfile/3283_exp_svg.mol_t.png | Bin 6092 -> 6343 bytes .../molfile/ind-296-backSupa_v2000.mol_q.png | Bin 21323 -> 22367 bytes .../molfile/ind-296-backSupa_v2000.mol_t.png | Bin 22936 -> 25467 bytes .../molfile/ind-296-backSupa_v3000.mol_q.png | Bin 21750 -> 21731 bytes .../molfile/ind-296-backSupa_v3000.mol_t.png | Bin 23427 -> 23381 bytes .../molfile/ind-297-backSupa_v2000.mol_q.png | Bin 21323 -> 22367 bytes .../molfile/ind-297-backSupa_v2000.mol_t.png | Bin 22936 -> 25467 bytes .../molfile/ind-297-backSupa_v3000.mol_q.png | Bin 21750 -> 21731 bytes .../molfile/ind-297-backSupa_v3000.mol_t.png | Bin 23427 -> 23381 bytes .../molfile/ind-300-mult_SPA_v3000.mol_q.png | Bin 12636 -> 13302 bytes .../molfile/ind-300-mult_SPA_v3000.mol_t.png | Bin 16132 -> 17069 bytes .../linux/reactions_with_brackets_2801.png | Bin 47079 -> 50829 bytes .../tests/rendering/ref/linux/sa-mono.png | Bin 4939 -> 5004 bytes .../rendering/ref/linux/sgroups.mol_q.png | Bin 17470 -> 17531 bytes .../rendering/ref/mac/mol-with-indices.png | Bin 19468 -> 19525 bytes .../ref/mac/molfile/3283_exp_svg.ket_q.png | Bin 5361 -> 7187 bytes .../ref/mac/molfile/3283_exp_svg.ket_t.png | Bin 5338 -> 5493 bytes .../ref/mac/molfile/3283_exp_svg.mol_q.png | Bin 6092 -> 6334 bytes .../ref/mac/molfile/3283_exp_svg.mol_t.png | Bin 6092 -> 6334 bytes .../molfile/ind-296-backSupa_v2000.mol_q.png | Bin 23682 -> 22385 bytes .../molfile/ind-296-backSupa_v2000.mol_t.png | Bin 25851 -> 26803 bytes .../molfile/ind-296-backSupa_v3000.mol_q.png | Bin 25056 -> 22531 bytes .../molfile/ind-296-backSupa_v3000.mol_t.png | Bin 27397 -> 24870 bytes .../molfile/ind-297-backSupa_v2000.mol_q.png | Bin 23682 -> 22385 bytes .../molfile/ind-297-backSupa_v2000.mol_t.png | Bin 25851 -> 26803 bytes .../molfile/ind-297-backSupa_v3000.mol_q.png | Bin 25056 -> 22531 bytes .../molfile/ind-297-backSupa_v3000.mol_t.png | Bin 27397 -> 24870 bytes .../molfile/ind-300-mult_SPA_v3000.mol_q.png | Bin 13869 -> 13909 bytes .../molfile/ind-300-mult_SPA_v3000.mol_t.png | Bin 17808 -> 17863 bytes .../ref/mac/reactions_with_brackets_2801.png | Bin 47079 -> 51753 bytes .../tests/rendering/ref/mac/sa-mono.png | Bin 4939 -> 5051 bytes .../tests/rendering/ref/mac/sgroups.mol_q.png | Bin 17470 -> 17931 bytes .../sgroup_label/sru_label_percent_3958.png | Bin 3562 -> 3530 bytes .../ref/sgroups/brackets-from-file.svg | 266 ++++++++ .../rendering/ref/sgroups/copolymer-alt.svg | 124 ++++ .../rendering/ref/sgroups/copolymer-ran.svg | 121 ++++ .../sgroups/copolymer-without-brackets.svg | 156 +++++ .../ref/sgroups/copolymer-without-subtype.svg | 120 ++++ .../tests/rendering/ref/sgroups/copolymer.svg | 156 +++++ .../rendering/ref/sgroups/datasgroup.svg | 477 ++++++++++++++ .../ref/sgroups/f01-sru-straight.svg | 271 ++++++++ .../rendering/ref/sgroups/f02-sru-zigzag.svg | 88 +++ .../rendering/ref/sgroups/f03-sru-steep.svg | 90 +++ .../rendering/ref/sgroups/f04-polystyrene.svg | 98 +++ .../rendering/ref/sgroups/f05-issue-1969.svg | 186 ++++++ .../ref/sgroups/f06-block-copolymer.svg | 124 ++++ .../rendering/ref/sgroups/f07-mixture.svg | 294 +++++++++ .../ref/sgroups/f08-sru-vertical.svg | 271 ++++++++ .../ref/sgroups/f09-sru-branching.svg | 118 ++++ .../ref/sgroups/f10-sru-adjacent-sides.svg | 88 +++ .../ref/sgroups/f11-copolymer-in-mixture.svg | 590 ++++++++++++++++++ .../ref/sgroups/f12-mixture-close.svg | 294 +++++++++ .../ref/sgroups/f13-repeat-pattern.svg | 135 ++++ .../ref/sgroups/f14-three-on-one-bond.svg | 164 +++++ .../sgroups/formulation-without-brackets.svg | 320 ++++++++++ .../ref/sgroups/gen-sup-zero-next-to-real.svg | 213 +++++++ .../ref/sgroups/mixture-without-brackets.svg | 294 +++++++++ .../rendering/ref/sgroups/multiple-group.svg | 211 +++++++ .../ref/sgroups/nested-brackets-from-file.svg | 156 +++++ .../ref/sgroups/rgroup-fragment-sru.svg | 186 ++++++ .../ref/sgroups/sru-brackets-horizontal.svg | 271 ++++++++ .../ref/sgroups/sru-brackets-swapped.svg | 106 ++++ .../rendering/ref/sgroups/sru-cxsmiles.svg | 271 ++++++++ .../rendering/ref/sgroups/sru-pathway.svg | 253 ++++++++ .../ref/sgroups/sru-reaction-scaled.svg | 169 +++++ .../rendering/ref/sgroups/sru-reaction.svg | 234 +++++++ .../rendering/ref/sgroups/sru-rotated-30.svg | 106 ++++ .../ref/sgroups/sru-three-brackets.svg | 119 ++++ .../ref/sgroups/sru-without-brackets.svg | 185 ++++++ .../rendering/ref/sgroups/sru-without-scn.svg | 281 +++++++++ .../ref/sgroups/ticket-nested-copolymer.svg | 259 ++++++++ .../ref/sgroups/ticket-single-sru.svg | 106 ++++ .../rendering/ref/sgroups/zero-brackets.svg | 494 +++++++++++++++ .../tests/rendering/sgroup_brackets.py | 104 +++ core/render2d/render_common.h | 1 - core/render2d/render_internal.h | 69 +- core/render2d/render_sgroups.h | 209 +++++++ core/render2d/src/render_internal.cpp | 298 ++------- core/render2d/src/render_sgroups.cpp | 514 +++++++++++++++ 93 files changed, 9585 insertions(+), 316 deletions(-) create mode 100644 api/tests/integration/ref/rendering/sgroup_brackets.py.out create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/copolymer-alt.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/copolymer-ran.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/copolymer-without-subtype.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-horizontal.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-swapped.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-cxsmiles.smi create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-rotated-30.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-three-brackets.mol create mode 100644 api/tests/integration/tests/rendering/molecules/sgroups/sru-without-scn.mol create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/brackets-from-file.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/copolymer-alt.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/copolymer-ran.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/copolymer-without-brackets.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/copolymer-without-subtype.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/copolymer.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/datasgroup.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f01-sru-straight.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f02-sru-zigzag.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f03-sru-steep.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f04-polystyrene.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f05-issue-1969.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f06-block-copolymer.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f07-mixture.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f08-sru-vertical.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f09-sru-branching.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f10-sru-adjacent-sides.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f11-copolymer-in-mixture.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f12-mixture-close.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f13-repeat-pattern.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/f14-three-on-one-bond.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/formulation-without-brackets.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/gen-sup-zero-next-to-real.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/mixture-without-brackets.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/multiple-group.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/nested-brackets-from-file.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/rgroup-fragment-sru.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-brackets-horizontal.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-brackets-swapped.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-cxsmiles.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-pathway.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-reaction-scaled.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-reaction.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-rotated-30.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-three-brackets.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-without-brackets.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/sru-without-scn.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/ticket-nested-copolymer.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/ticket-single-sru.svg create mode 100644 api/tests/integration/tests/rendering/ref/sgroups/zero-brackets.svg create mode 100644 api/tests/integration/tests/rendering/sgroup_brackets.py create mode 100644 core/render2d/render_sgroups.h create mode 100644 core/render2d/src/render_sgroups.cpp diff --git a/api/tests/integration/ref/rendering/sgroup_brackets.py.out b/api/tests/integration/ref/rendering/sgroup_brackets.py.out new file mode 100644 index 0000000000..45e782b17a --- /dev/null +++ b/api/tests/integration/ref/rendering/sgroup_brackets.py.out @@ -0,0 +1,43 @@ +*** The structures of layout/sgroup_brackets.py, as loaded *** +sgroups/brackets-from-file.svg:SUCCEED +sgroups/copolymer-without-brackets.svg:SUCCEED +sgroups/copolymer.svg:SUCCEED +sgroups/datasgroup.svg:SUCCEED +sgroups/f01-sru-straight.svg:SUCCEED +sgroups/f02-sru-zigzag.svg:SUCCEED +sgroups/f03-sru-steep.svg:SUCCEED +sgroups/f04-polystyrene.svg:SUCCEED +sgroups/f05-issue-1969.svg:SUCCEED +sgroups/f06-block-copolymer.svg:SUCCEED +sgroups/f07-mixture.svg:SUCCEED +sgroups/f08-sru-vertical.svg:SUCCEED +sgroups/f09-sru-branching.svg:SUCCEED +sgroups/f10-sru-adjacent-sides.svg:SUCCEED +sgroups/f11-copolymer-in-mixture.svg:SUCCEED +sgroups/f12-mixture-close.svg:SUCCEED +sgroups/f13-repeat-pattern.svg:SUCCEED +sgroups/f14-three-on-one-bond.svg:SUCCEED +sgroups/formulation-without-brackets.svg:SUCCEED +sgroups/gen-sup-zero-next-to-real.svg:SUCCEED +sgroups/mixture-without-brackets.svg:SUCCEED +sgroups/nested-brackets-from-file.svg:SUCCEED +sgroups/rgroup-fragment-sru.svg:SUCCEED +sgroups/sru-without-brackets.svg:SUCCEED +sgroups/ticket-nested-copolymer.svg:SUCCEED +sgroups/ticket-single-sru.svg:SUCCEED +sgroups/zero-brackets.svg:SUCCEED +sgroups/sru-pathway.svg:SUCCEED +sgroups/sru-reaction-scaled.svg:SUCCEED +sgroups/sru-reaction.svg:SUCCEED +*** Brackets and labels by the rules of the ticket *** +sgroups/copolymer-alt.svg:SUCCEED +sgroups/copolymer-ran.svg:SUCCEED +sgroups/copolymer-without-subtype.svg:SUCCEED +sgroups/sru-brackets-horizontal.svg:SUCCEED +sgroups/sru-brackets-swapped.svg:SUCCEED +sgroups/sru-rotated-30.svg:SUCCEED +sgroups/sru-three-brackets.svg:SUCCEED +sgroups/sru-without-scn.svg:SUCCEED +sgroups/sru-cxsmiles.svg:SUCCEED +*** A multiple group keeps its brackets and its multiplier *** +sgroups/multiple-group.svg:SUCCEED diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-alt.mol b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-alt.mol new file mode 100644 index 0000000000..fd8268d5e3 --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-alt.mol @@ -0,0 +1,28 @@ +copolymer-alt + +A block copolymer of two units: the outer brackets a step beyond the inner ones and their labels + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3301 0.5000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M STY 3 1 COP 2 SRU 3 SRU +M SST 1 1 ALT +M SCN 2 2 HT 3 HT +M SPL 2 2 1 3 1 +M SAL 1 4 2 3 4 5 +M SBL 1 2 1 5 +M SAL 2 2 2 3 +M SBL 2 2 1 3 +M SMT 2 n +M SAL 3 2 4 5 +M SBL 3 2 3 5 +M SMT 3 m +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-ran.mol b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-ran.mol new file mode 100644 index 0000000000..95646d50c0 --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-ran.mol @@ -0,0 +1,28 @@ +copolymer-ran + +A block copolymer of two units: the outer brackets a step beyond the inner ones and their labels + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3301 0.5000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M STY 3 1 COP 2 SRU 3 SRU +M SST 1 1 RAN +M SCN 2 2 HT 3 HT +M SPL 2 2 1 3 1 +M SAL 1 4 2 3 4 5 +M SBL 1 2 1 5 +M SAL 2 2 2 3 +M SBL 2 2 1 3 +M SMT 2 n +M SAL 3 2 4 5 +M SBL 3 2 3 5 +M SMT 3 m +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-without-subtype.mol b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-without-subtype.mol new file mode 100644 index 0000000000..e9d3abcf78 --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/copolymer-without-subtype.mol @@ -0,0 +1,27 @@ +copolymer-without-subtype + +A block copolymer of two units: the outer brackets a step beyond the inner ones and their labels + 6 5 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3301 0.5000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 +M STY 3 1 COP 2 SRU 3 SRU +M SCN 2 2 HT 3 HT +M SPL 2 2 1 3 1 +M SAL 1 4 2 3 4 5 +M SBL 1 2 1 5 +M SAL 2 2 2 3 +M SBL 2 2 1 3 +M SMT 2 n +M SAL 3 2 4 5 +M SBL 3 2 3 5 +M SMT 3 m +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-horizontal.mol b/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-horizontal.mol new file mode 100644 index 0000000000..3a24931e69 --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-horizontal.mol @@ -0,0 +1,19 @@ +sru-brackets-horizontal + +A vertical chain: the brackets at the sides, the crossing bonds leave between the hooks + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 3.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M STY 1 1 SRU +M SCN 1 1 HT +M SAL 1 2 2 3 +M SBL 1 2 1 3 +M SMT 1 n +M SDI 1 4 -0.5000 0.5000 0.5000 0.5000 +M SDI 1 4 -0.5000 2.5000 0.5000 2.5000 +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-swapped.mol b/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-swapped.mol new file mode 100644 index 0000000000..c82dbbfc7e --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-brackets-swapped.mol @@ -0,0 +1,28 @@ +sru-brackets-swapped + -INDIGO-01000000002D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -1.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 3 1 0 0 0 0 +M STY 1 1 SRU +M SLB 1 1 1 +M SCN 1 1 EU +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 n +M SDI 1 4 2.1000 1.1660 2.1000 -1.4460 +M SDI 1 4 -2.0200 -1.4460 -2.0200 1.1660 +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-cxsmiles.smi b/api/tests/integration/tests/rendering/molecules/sgroups/sru-cxsmiles.smi new file mode 100644 index 0000000000..229022b42c --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-cxsmiles.smi @@ -0,0 +1 @@ +*CC*|(0,0,;1,0,;2,0,;3,0,),Sg:n:1,2:n:ht| diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-rotated-30.mol b/api/tests/integration/tests/rendering/molecules/sgroups/sru-rotated-30.mol new file mode 100644 index 0000000000..05c7e8e76f --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-rotated-30.mol @@ -0,0 +1,28 @@ +sru-rotated-30 + -INDIGO-01000000002D + + 8 8 0 0 0 0 0 0 0 0999 V2000 + -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 3 1 0 0 0 0 +M STY 1 1 SRU +M SLB 1 1 1 +M SCN 1 1 EU +M SAL 1 8 1 2 3 4 5 6 7 8 +M SMT 1 n +M SDI 1 4 -1.0264 -2.2623 -2.3324 -0.0002 +M SDI 1 4 1.2357 2.0598 2.5417 -0.2023 +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-three-brackets.mol b/api/tests/integration/tests/rendering/molecules/sgroups/sru-three-brackets.mol new file mode 100644 index 0000000000..eaf856ee35 --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-three-brackets.mol @@ -0,0 +1,23 @@ +sru-three-brackets + -INDIGO-01000000002D + + 5 4 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8660 -0.5000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7321 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0000 1.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 3 1 1 0 0 0 0 + 2 4 1 0 0 0 0 + 1 5 1 0 0 0 0 +M STY 1 1 SRU +M SLB 1 1 1 +M SCN 1 1 HT +M SAL 1 2 1 2 +M SBL 1 3 2 3 4 +M SMT 1 n +M SDI 1 4 -0.1000 -0.8000 -0.1000 0.3000 +M SDI 1 4 0.9660 0.3000 0.9660 -0.8000 +M SDI 1 4 -0.4000 0.6000 0.4000 0.6000 +M END diff --git a/api/tests/integration/tests/rendering/molecules/sgroups/sru-without-scn.mol b/api/tests/integration/tests/rendering/molecules/sgroups/sru-without-scn.mol new file mode 100644 index 0000000000..04801acf5c --- /dev/null +++ b/api/tests/integration/tests/rendering/molecules/sgroups/sru-without-scn.mol @@ -0,0 +1,16 @@ +sru-without-scn + +A straight repeating unit between two * atoms: CH2 with its hydrogens above the carbon + 4 3 0 0 0 0 0 0 0 0999 V2000 + 0.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 0.0000 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 +M STY 1 1 SRU +M SAL 1 2 2 3 +M SBL 1 2 1 3 +M SMT 1 n +M END diff --git a/api/tests/integration/tests/rendering/ref/linux/mol-with-indices.png b/api/tests/integration/tests/rendering/ref/linux/mol-with-indices.png index 4bd140d3b20c378394cb0bcc2b24eab7ba7e6e67..51da3fbcd49304c34d10adefbf1520455f8e6d47 100644 GIT binary patch literal 19196 zcmd?RcQl;Q_cuBS6Fo$T7Ks`?dM6RRgy_+G9X)!FAbJo)Cs9I_8KSpA5WPeh!3@#s z5WNiV!}s@n*Sqez>;7}^e|O9>=6RlT&ffd%z0WzH^Esk5Unvq3&=7z?AYx@DIV}(f 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+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/api/tests/integration/tests/rendering/ref/sgroups/sru-one-bracket.svg b/api/tests/integration/tests/rendering/ref/sgroups/sru-one-bracket.svg new file mode 100644 index 0000000000..03bec0b026 --- /dev/null +++ b/api/tests/integration/tests/rendering/ref/sgroups/sru-one-bracket.svg @@ -0,0 +1,281 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/api/tests/integration/tests/rendering/ref/sgroups/sru-reaction-scaled.svg b/api/tests/integration/tests/rendering/ref/sgroups/sru-reaction-scaled.svg index caecae96d4..edd1363fda 100644 --- a/api/tests/integration/tests/rendering/ref/sgroups/sru-reaction-scaled.svg +++ b/api/tests/integration/tests/rendering/ref/sgroups/sru-reaction-scaled.svg @@ -64,14 +64,14 @@ - + - - + + - - + + @@ -125,14 +125,14 @@ - + - - + + - - + + diff --git a/api/tests/integration/tests/rendering/ref/sgroups/sru-single-atom.svg b/api/tests/integration/tests/rendering/ref/sgroups/sru-single-atom.svg new file mode 100644 index 0000000000..cea2b281b1 --- /dev/null +++ b/api/tests/integration/tests/rendering/ref/sgroups/sru-single-atom.svg @@ -0,0 +1,87 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/api/tests/integration/tests/rendering/ref/sgroups/zero-brackets.svg b/api/tests/integration/tests/rendering/ref/sgroups/zero-brackets.svg index 32f78659ed..45d21f1852 100644 --- a/api/tests/integration/tests/rendering/ref/sgroups/zero-brackets.svg +++ b/api/tests/integration/tests/rendering/ref/sgroups/zero-brackets.svg @@ -142,8 +142,8 @@ - - + + diff --git a/api/tests/integration/tests/rendering/sgroup_brackets.py b/api/tests/integration/tests/rendering/sgroup_brackets.py index 2609cadfcb..4df5e7106b 100644 --- a/api/tests/integration/tests/rendering/sgroup_brackets.py +++ b/api/tests/integration/tests/rendering/sgroup_brackets.py @@ -69,14 +69,15 @@ def compare_svg(name, structure): print("*** Brackets and labels by the rules of the ticket ***") # Variants of the structures above: a subtype or repeat pattern changed, or -# the brackets Indigo placed on load swapped, turned with the atoms or -# joined by a third one +# the brackets Indigo placed on load swapped, turned with the atoms, joined +# by a third one or reduced to one, which the renderer replaces by a pair variants = [ "copolymer-alt", "copolymer-ran", "copolymer-without-subtype", "sru-brackets-horizontal", "sru-brackets-swapped", + "sru-one-bracket", "sru-rotated-30", "sru-three-brackets", "sru-without-scn", @@ -93,6 +94,38 @@ def compare_svg(name, structure): ) compare_svg("sru-cxsmiles", mol) +print("*** Placed brackets follow the drawn bond and the drawn font ***") +mol = indigo.loadMoleculeFromFile( + os.path.join(molecules_path, "sgroups", "sru-cxsmiles-long-bonds.smi") +) +compare_svg("sru-cxsmiles-long-bonds", mol) +indigo.setOption("render-font-size", 80) +compare_svg("sru-cxsmiles-long-bonds-font-80", mol) +indigo.setOption("render-font-size", -1) +mol = indigo.loadMoleculeFromFile( + os.path.join( + molecules_path, "sgroups", "sru-cxsmiles-nested-long-bonds.smi" + ) +) +compare_svg("sru-cxsmiles-nested-long-bonds", mol) + +print("*** Hooks of brackets close to each other do not meet ***") +mol = indigo.loadMoleculeFromFile( + os.path.join(molecules_path, "sgroups", "sru-single-atom.smi") +) +compare_svg("sru-single-atom", mol) + +print("*** Atom and bond ids stay those of the molecule ***") +mol = indigo.loadMoleculeFromFile( + os.path.join(molecules_path, "sgroups", "sru-cxsmiles-with-tail.smi") +) +mol.getAtom(0).remove() +indigo.setOption("render-atom-ids-visible", True) +indigo.setOption("render-bond-ids-visible", True) +compare_svg("sru-ids-after-atom-removal", mol) +indigo.setOption("render-atom-ids-visible", False) +indigo.setOption("render-bond-ids-visible", False) + print("*** A multiple group keeps its brackets and its multiplier ***") mol = indigo.loadMoleculeFromFile( joinPathPy("../formats/molecules/smul.mol", __file__) diff --git a/core/indigo-core/layout/sgroup_layout.h b/core/indigo-core/layout/sgroup_layout.h index 3dbe21356f..c92b0eaed8 100644 --- a/core/indigo-core/layout/sgroup_layout.h +++ b/core/indigo-core/layout/sgroup_layout.h @@ -54,7 +54,9 @@ namespace indigo static constexpr float DEFAULT_FONT_SIZE = LayoutOptions::DEFAULT_FONT_SIZE_PX / LayoutOptions::DEFAULT_BOND_LENGTH_PX * LayoutOptions::DEFAULT_BOND_LENGTH; - explicit SGroupLayout(BaseMolecule& molecule, float font_size = DEFAULT_FONT_SIZE, LABEL_MODE label_mode = LABEL_MODE_TERMINAL_HETERO); + // font_size and bond_length are in the units of the coordinates of the molecule + explicit SGroupLayout(BaseMolecule& molecule, float font_size = DEFAULT_FONT_SIZE, LABEL_MODE label_mode = LABEL_MODE_TERMINAL_HETERO, + float bond_length = LayoutOptions::DEFAULT_BOND_LENGTH); static float labelFontSizeInAngstroms(const LayoutOptions& options); // Places brackets for the groups that have none and for those whose atoms moved since construction. The @@ -88,6 +90,7 @@ namespace indigo std::map _initialValues; float _fontSize; LABEL_MODE _labelMode; + float _bondLength; }; } // namespace indigo diff --git a/core/indigo-core/layout/src/sgroup_layout.cpp b/core/indigo-core/layout/src/sgroup_layout.cpp index ff7b193f02..070696512d 100644 --- a/core/indigo-core/layout/src/sgroup_layout.cpp +++ b/core/indigo-core/layout/src/sgroup_layout.cpp @@ -24,8 +24,8 @@ using namespace indigo; -SGroupLayout::SGroupLayout(BaseMolecule& molecule, float font_size, LABEL_MODE label_mode) - : _molecule(molecule), _nesting(molecule), _fontSize(font_size), _labelMode(label_mode) +SGroupLayout::SGroupLayout(BaseMolecule& molecule, float font_size, LABEL_MODE label_mode, float bond_length) + : _molecule(molecule), _nesting(molecule), _fontSize(font_size), _labelMode(label_mode), _bondLength(bond_length) { MoleculeSGroups& sgroups = molecule.sgroups; for (int i = sgroups.begin(); i != sgroups.end(); i = sgroups.next(i)) @@ -158,11 +158,10 @@ bool SGroupLayout::_allAtomsAtOnePoint() const Rect2f SGroupLayout::_bracketsBox(int sgroup_idx) const { - const float bond_length = LayoutOptions::DEFAULT_BOND_LENGTH; - Rect2f box = _enlarged(_atomsBox(_molecule.sgroups.getSGroup(sgroup_idx)), HORIZONTAL_MARGIN * bond_length, VERTICAL_MARGIN * bond_length); + Rect2f box = _enlarged(_atomsBox(_molecule.sgroups.getSGroup(sgroup_idx)), HORIZONTAL_MARGIN * _bondLength, VERTICAL_MARGIN * _bondLength); for (int child_idx : _nesting.children(sgroup_idx)) if (const std::optional child_brackets = _spannedByBrackets(_molecule.sgroups.getSGroup(child_idx))) - box.extend(_enlarged(*child_brackets, HORIZONTAL_SPACE * bond_length, VERTICAL_SPACE * bond_length)); + box.extend(_enlarged(*child_brackets, HORIZONTAL_SPACE * _bondLength, VERTICAL_SPACE * _bondLength)); return box; } diff --git a/core/render2d/render_common.h b/core/render2d/render_common.h index a121381e5e..58cc8d2de3 100644 --- a/core/render2d/render_common.h +++ b/core/render2d/render_common.h @@ -204,8 +204,8 @@ namespace indigo clear(); } void clear(); - Vec2f p0, p1, q0, q1, d, n; - float width, length; + Vec2f p0, p1, q0, q1, n; + float width; }; struct RenderItemAttachmentPoint : public RenderItem diff --git a/core/render2d/render_internal.h b/core/render2d/render_internal.h index 71c618ed54..29ed23d787 100644 --- a/core/render2d/render_internal.h +++ b/core/render2d/render_internal.h @@ -36,6 +36,8 @@ namespace indigo class MoleculeRenderInternal { + friend class SGroupCanvas; + public: MoleculeRenderInternal(const RenderOptions& opt, const RenderSettings& settings, RenderContext& cw, bool idle); ~MoleculeRenderInternal(); @@ -98,8 +100,10 @@ namespace indigo void _initAtomData(); void _initRGroups(); void _prepareSGroups(bool collapseAtLeastOneSuperatom = false); + static bool _lacksBracketPair(const SGroup& sgroup); + bool _hasMissingBrackets() const; void _placeMissingBrackets(); - bool _colorsAtoms(const SGroup& sgroup); + bool _colorAtomsFrom(const SGroup& sgroup); void _initSGroups(Tree& sgroups, std::optional frame); void _initSGroups(); @@ -177,12 +181,15 @@ namespace indigo int _parseColorString(Scanner& str, float& r, float& g, float& b); void _cloneAndFillMappings(); + int _originalAtom(int atom) const; + int _originalBond(int bond) const; void _precalcScale(); // local void* _hdc; BaseMolecule* _mol; bool _own_mol = false; + bool _copy_only_renumbers = false; RenderContext& _cw; float _scale; Vec2f _min, _max; diff --git a/core/render2d/render_sgroups.h b/core/render2d/render_sgroups.h index dc25baa3aa..0d5d03b78f 100644 --- a/core/render2d/render_sgroups.h +++ b/core/render2d/render_sgroups.h @@ -24,12 +24,11 @@ #include #include -#include "layout/metalayout.h" #include "render_common.h" namespace indigo { - class RenderContext; + class MoleculeRenderInternal; class SGroup; // A bracket on the page: drawing coordinates, y down @@ -49,6 +48,8 @@ namespace indigo const std::vector& all() const; // The rightmost bracket by its middle; of brackets one above the other, the lower one const BracketLine& closing() const; + // Between the middles of a pair of brackets; none for another number of brackets or a pair in one place + std::optional pairGap() const; // The end lower on the page; of a horizontal bracket, the left end static Vec2f lowerEnd(const BracketLine& bracket); // The end higher on the page; of a horizontal bracket, the right end @@ -63,21 +64,19 @@ namespace indigo std::vector _brackets; }; - // What a drawer of S-groups gets from the drawing of the molecule: where the atoms are on the page, how long a - // bond is there, and a place for brackets and text. The items added belong to the S-group being drawn. + // What a drawer of S-groups gets from the drawing of the molecule: where the atoms are on the page, and a place + // for brackets and text. The items added belong to the S-group being drawn. class SGroupCanvas { public: - SGroupCanvas(MoleculeRenderData& data, RenderContext& context, const RenderSettings& settings, float scale, const Vec2f& min, const Vec2f& max, - Sgroup& sgroup); + SGroupCanvas(MoleculeRenderInternal& render, Sgroup& items); Vec2f atomPosition(int atom) const; Rect2f atomBox(int atom) const; Vec2f atomsCentre(const Array& atoms) const; - std::optional atomsBox(const Array& atoms) const; + std::optional positionsBox(const Array& atoms) const; Vec2f toDrawing(const Vec2f& point) const; Vec2f toDrawingOffset(const Vec2f& offset) const; - float toDrawingLength(float length) const; float lineWidth() const; void addBracket(const BracketLine& bracket, const Vec2f& hook_direction, float hook_length); @@ -86,12 +85,8 @@ namespace indigo TextItem& addText(const std::string& text, FONT_SIZE font_size, RenderItem::TYPE type); private: - MoleculeRenderData& _data; - RenderContext& _context; - const RenderSettings& _settings; - float _scale; - Vec2f _min, _max; - Sgroup& _sgroup; + MoleculeRenderInternal& _render; + Sgroup& _items; }; // Draws an S-group: its brackets with hooks towards its atoms, its label at the lower end of the closing bracket @@ -99,8 +94,13 @@ namespace indigo class SGroupRenderer { public: - static constexpr float LABEL_OFFSET = 0.05f * LayoutOptions::DEFAULT_BOND_LENGTH; - static constexpr float BRACKET_HOOK = 0.15f * LayoutOptions::DEFAULT_BOND_LENGTH; + // In bond lengths of the drawing + static constexpr float LABEL_OFFSET = 0.05f; + static constexpr float BRACKET_HOOK = 0.15f; + + static constexpr float HOOK_SHARE_OF_BRACKET = 0.15f; + // The hooks of a narrow pair leave a third of the gap free + static constexpr float LONGEST_HOOK_SHARE_OF_GAP = 1.0f / 3.0f; // nullptr for a type that is not drawn static std::unique_ptr create(const SGroup& sgroup); @@ -112,13 +112,12 @@ namespace indigo protected: virtual SGroupBrackets _brackets(const SGroup& sgroup, const SGroupCanvas& canvas) const; - virtual float _hookLength(const BracketLine& bracket, const SGroupCanvas& canvas) const; + virtual float _hookLength(const BracketLine& bracket) const; virtual float _labelOffset(const SGroupCanvas& canvas) const; virtual void _placeLabel(TextItem& label, const Vec2f& lower_end, float offset) const; virtual std::string _label(const SGroup& sgroup) const; virtual std::string _repeatPattern(const SGroup& sgroup) const; - static std::string _labelText(const SGroup& sgroup); static std::string _connectivityText(const SGroup& sgroup); static float _hookOfBracketLength(const BracketLine& bracket); static SGroupBrackets _storedBrackets(const SGroup& sgroup, const SGroupCanvas& canvas); @@ -178,7 +177,7 @@ namespace indigo protected: SGroupBrackets _brackets(const SGroup& sgroup, const SGroupCanvas& canvas) const override; - float _hookLength(const BracketLine& bracket, const SGroupCanvas& canvas) const override; + float _hookLength(const BracketLine& bracket) const override; }; class SuperatomRenderer : public SGroupRenderer @@ -189,7 +188,7 @@ namespace indigo protected: SGroupBrackets _brackets(const SGroup& sgroup, const SGroupCanvas& canvas) const override; - float _hookLength(const BracketLine& bracket, const SGroupCanvas& canvas) const override; + float _hookLength(const BracketLine& bracket) const override; float _labelOffset(const SGroupCanvas& canvas) const override; // Kept as it was: the label ends at the lower end instead of starting there void _placeLabel(TextItem& label, const Vec2f& lower_end, float offset) const override; diff --git a/core/render2d/src/render_common.cpp b/core/render2d/src/render_common.cpp index 2d9b4ddc93..ee963d6a6c 100644 --- a/core/render2d/src/render_common.cpp +++ b/core/render2d/src/render_common.cpp @@ -119,9 +119,7 @@ void RenderItemBracket::clear() p1.set(0, 0); q0.set(0, 0); q1.set(0, 0); - d.set(0, 0); n.set(0, 0); - length = 0; width = 0; } diff --git a/core/render2d/src/render_internal.cpp b/core/render2d/src/render_internal.cpp index 6061f266d4..d955be1f37 100644 --- a/core/render2d/src/render_internal.cpp +++ b/core/render2d/src/render_internal.cpp @@ -43,12 +43,6 @@ static bool _isBondWide(const BondDescr& bd) _BOND_SINGLE_OR_DOUBLE; } -// An S-group read without a label keeps an empty array, and its ptr() is null. -static const char* _labelText(const SGroup& sgroup, const char* text_when_absent = "") -{ - return sgroup.label.size() > 0 ? sgroup.label.ptr() : text_when_absent; -} - RenderOptions::RenderOptions() { clearRenderOptions(); @@ -171,7 +165,11 @@ void MoleculeRenderInternal::setMolecule(BaseMolecule* mol) { _prepareSGroups(isThereAtLeastOneContracted); } - _placeMissingBrackets(); + if (!_own_mol && _hasMissingBrackets()) + { + _cloneAndFillMappings(); + _copy_only_renumbers = true; + } _data.atoms.resize(_mol->vertexEnd()); for (auto i = _mol->vertexBegin(); i != _mol->vertexEnd(); i = _mol->vertexNext(i)) @@ -234,6 +232,8 @@ void MoleculeRenderInternal::render() { _precalcScale(); + _placeMissingBrackets(); + _initCoordinates(); _initBondData(); @@ -542,22 +542,34 @@ void MoleculeRenderInternal::_initRGroups() } } +bool MoleculeRenderInternal::_lacksBracketPair(const SGroup& sgroup) +{ + return SGroupNesting::isBracketed(sgroup.sgroup_type) && (sgroup.brackets.size() < 2 || !sgroup.hasBrackets()); +} + +bool MoleculeRenderInternal::_hasMissingBrackets() const +{ + for (int i = _mol->sgroups.begin(); i != _mol->sgroups.end(); i = _mol->sgroups.next(i)) + if (_lacksBracketPair(_mol->sgroups.getSGroup(i))) + return true; + return false; +} + void MoleculeRenderInternal::_placeMissingBrackets() { + if (!_own_mol || !_hasMissingBrackets()) + return; for (int i = _mol->sgroups.begin(); i != _mol->sgroups.end(); i = _mol->sgroups.next(i)) { - const SGroup& sgroup = _mol->sgroups.getSGroup(i); - if (SGroupNesting::isBracketed(sgroup.sgroup_type) && !sgroup.hasBrackets()) - { - if (!_own_mol) - _cloneAndFillMappings(); - SGroupLayout(*_mol, SGroupLayout::DEFAULT_FONT_SIZE, _opt.labelMode).update(); - return; - } + SGroup& sgroup = _mol->sgroups.getSGroup(i); + if (_lacksBracketPair(sgroup)) + sgroup.brackets.clear(); } + const float drawing_unit_in_molecule = 1.0f / _scale; + SGroupLayout(*_mol, _settings.fzz[FONT_SIZE_LABEL] * drawing_unit_in_molecule, _opt.labelMode, drawing_unit_in_molecule).update(); } -bool MoleculeRenderInternal::_colorsAtoms(const SGroup& sgroup) +bool MoleculeRenderInternal::_colorAtomsFrom(const SGroup& sgroup) { if (sgroup.sgroup_type != SGroup::SG_TYPE_DAT || _opt.atomColorProp.size() == 0) return false; @@ -585,11 +597,11 @@ void MoleculeRenderInternal::_initSGroups(Tree& sgroups, std::optional f if (sgroups.label != -1) { const SGroup& sgroup = _mol->sgroups.getSGroup(sgroups.label); - if (_colorsAtoms(sgroup)) + if (_colorAtomsFrom(sgroup)) return; if (const std::unique_ptr renderer = SGroupRenderer::create(sgroup)) { - SGroupCanvas canvas(_data, _cw, _settings, _scale, _min, _max, _data.sgroups.push()); + SGroupCanvas canvas(*this, _data.sgroups.push()); renderer->draw(sgroup, frame, canvas); frame = renderer->frameForChildren(sgroup, frame, canvas); } @@ -623,6 +635,16 @@ void MoleculeRenderInternal::_cloneAndFillMappings() _own_mol = true; } +int MoleculeRenderInternal::_originalAtom(int atom) const +{ + return _copy_only_renumbers ? _atomMapping[atom] : atom; +} + +int MoleculeRenderInternal::_originalBond(int bond) const +{ + return _copy_only_renumbers ? _bondMappingInv.at(bond) : bond; +} + void MoleculeRenderInternal::_prepareSGroups(bool collapseAtLeastOneSuperatom) { _cloneAndFillMappings(); @@ -657,7 +679,7 @@ void MoleculeRenderInternal::_prepareSGroups(bool collapseAtLeastOneSuperatom) centre.scale(1.0f / group.atoms.size()); } int superAtomID = -1; - const char* label = _labelText(group); + const char* label = DataSGroup::textOf(group.label); if (mol.isQueryMolecule()) { diff --git a/core/render2d/src/render_internal_render.cpp b/core/render2d/src/render_internal_render.cpp index 5d348d2aa2..a680d649dc 100644 --- a/core/render2d/src/render_internal_render.cpp +++ b/core/render2d/src/render_internal_render.cpp @@ -47,7 +47,7 @@ void MoleculeRenderInternal::_renderBondIds() ti.fontsize = FONT_SIZE_INDICES; ti.color = CWC_DARKGREEN; int base = _opt.atomBondIdsFromOne ? 1 : 0; - bprintf(ti.text, "%i", i + base); + bprintf(ti.text, "%i", _originalBond(i) + base); Vec2f v; v.sum(_be(_bd(i).be1).p, _be(_bd(i).be2).p); v.scale(0.5); @@ -1829,7 +1829,7 @@ void MoleculeRenderInternal::_prepareLabelText(int aid) index.fontsize = FONT_SIZE_INDICES; int base = _opt.atomBondIdsFromOne ? 1 : 0; - bprintf(index.text, "%i", aid + base); + bprintf(index.text, "%i", _originalAtom(aid) + base); _cw.setTextItemSize(index, ad.pos); if (ad.showLabel) diff --git a/core/render2d/src/render_sgroups.cpp b/core/render2d/src/render_sgroups.cpp index 11dc62593b..28bde16f79 100644 --- a/core/render2d/src/render_sgroups.cpp +++ b/core/render2d/src/render_sgroups.cpp @@ -18,10 +18,12 @@ #include "render_sgroups.h" +#include #include #include "molecule/molecule_sgroups.h" #include "render_context.h" +#include "render_internal.h" using namespace indigo; @@ -52,6 +54,14 @@ const BracketLine& SGroupBrackets::closing() const return *closing; } +std::optional SGroupBrackets::pairGap() const +{ + if (_brackets.size() != 2) + return std::nullopt; + const float gap = Vec2f::dist(_middle(_brackets[0]), _middle(_brackets[1])); + return gap > EPSILON ? std::optional(gap) : std::nullopt; +} + bool SGroupBrackets::_closesLaterThan(const BracketLine& bracket, const BracketLine& other) { const Vec2f middle = _middle(bracket), other_middle = _middle(other); @@ -96,20 +106,18 @@ Vec2f SGroupBrackets::hookDirection(const BracketLine& bracket, const Vec2f& tow // ---- SGroupCanvas -------------------------------------------------------------------------------------------------- -SGroupCanvas::SGroupCanvas(MoleculeRenderData& data, RenderContext& context, const RenderSettings& settings, float scale, const Vec2f& min, const Vec2f& max, - Sgroup& sgroup) - : _data(data), _context(context), _settings(settings), _scale(scale), _min(min), _max(max), _sgroup(sgroup) +SGroupCanvas::SGroupCanvas(MoleculeRenderInternal& render, Sgroup& items) : _render(render), _items(items) { } Vec2f SGroupCanvas::atomPosition(int atom) const { - return _data.atoms[atom].pos; + return _render._data.atoms[atom].pos; } Rect2f SGroupCanvas::atomBox(int atom) const { - const AtomDesc& desc = _data.atoms[atom]; + const AtomDesc& desc = _render._data.atoms[atom]; Vec2f min, max; min.sum(desc.pos, desc.boundBoxMin); max.sum(desc.pos, desc.boundBoxMax); @@ -126,7 +134,7 @@ Vec2f SGroupCanvas::atomsCentre(const Array& atoms) const return centre; } -std::optional SGroupCanvas::atomsBox(const Array& atoms) const +std::optional SGroupCanvas::positionsBox(const Array& atoms) const { if (atoms.size() == 0) return std::nullopt; @@ -138,35 +146,31 @@ std::optional SGroupCanvas::atomsBox(const Array& atoms) const Vec2f SGroupCanvas::toDrawing(const Vec2f& point) const { - return Vec2f((point.x - _min.x) * _scale, (_max.y - point.y) * _scale); + Vec2f on_page; + _render._objCoordTransform(on_page, point); + return on_page; } Vec2f SGroupCanvas::toDrawingOffset(const Vec2f& offset) const { - return Vec2f(offset.x * _scale, -offset.y * _scale); -} - -float SGroupCanvas::toDrawingLength(float length) const -{ - return length * _scale; + Vec2f on_page; + _render._objDistTransform(on_page, offset); + return on_page; } float SGroupCanvas::lineWidth() const { - return _settings.unit; + return _render._settings.unit; } void SGroupCanvas::addBracket(const BracketLine& line, const Vec2f& hook_direction, float hook_length) { - if (_sgroup.bicount == 0) - _sgroup.bibegin = _data.brackets.size(); - _sgroup.bicount++; - RenderItemBracket& bracket = _data.brackets.push(); + if (_items.bibegin < 0) + _items.bibegin = _render._data.brackets.size(); + _items.bicount++; + RenderItemBracket& bracket = _render._data.brackets.push(); bracket.p0 = line.from; bracket.p1 = line.to; - bracket.d.diff(bracket.p1, bracket.p0); - bracket.length = bracket.d.length(); - bracket.d.normalize(); bracket.n = hook_direction; bracket.width = hook_length; bracket.q0.lineCombin(bracket.p0, bracket.n, bracket.width); @@ -175,20 +179,15 @@ void SGroupCanvas::addBracket(const BracketLine& line, const Vec2f& hook_directi void SGroupCanvas::hideBrackets() { - _sgroup.hide_brackets = true; + _items.hide_brackets = true; } TextItem& SGroupCanvas::addText(const std::string& text, FONT_SIZE font_size, RenderItem::TYPE type) { - if (_sgroup.ticount == 0) - _sgroup.tibegin = _data.textitems.size(); - _sgroup.ticount++; - TextItem& item = _data.textitems.push(); - item.clear(); - item.ritype = type; + TextItem& item = _render._data.textitems[_render._pushTextItem(_items, type)]; item.text.readString(text.c_str(), true); item.fontsize = font_size; - _context.setTextItemSize(item); + _render._cw.setTextItemSize(item); return item; } @@ -227,8 +226,12 @@ void SGroupRenderer::draw(const SGroup& sgroup, const std::optional&, SG if (brackets.empty()) return; const Vec2f centre = canvas.atomsCentre(sgroup.atoms); + const std::optional pair_gap = brackets.pairGap(); for (const BracketLine& bracket : brackets.all()) - canvas.addBracket(bracket, SGroupBrackets::hookDirection(bracket, centre), _hookLength(bracket, canvas)); + { + const float hook = _hookLength(bracket); + canvas.addBracket(bracket, SGroupBrackets::hookDirection(bracket, centre), pair_gap ? std::min(hook, *pair_gap * LONGEST_HOOK_SHARE_OF_GAP) : hook); + } const BracketLine& closing = brackets.closing(); const float offset = _labelOffset(canvas); @@ -254,14 +257,14 @@ SGroupBrackets SGroupRenderer::_brackets(const SGroup& sgroup, const SGroupCanva return _storedBrackets(sgroup, canvas); } -float SGroupRenderer::_hookLength(const BracketLine&, const SGroupCanvas& canvas) const +float SGroupRenderer::_hookLength(const BracketLine&) const { - return canvas.toDrawingLength(BRACKET_HOOK); + return BRACKET_HOOK; } -float SGroupRenderer::_labelOffset(const SGroupCanvas& canvas) const +float SGroupRenderer::_labelOffset(const SGroupCanvas&) const { - return canvas.toDrawingLength(LABEL_OFFSET); + return LABEL_OFFSET; } void SGroupRenderer::_placeLabel(TextItem& label, const Vec2f& lower_end, float offset) const @@ -279,11 +282,6 @@ std::string SGroupRenderer::_repeatPattern(const SGroup&) const return ""; } -std::string SGroupRenderer::_labelText(const SGroup& sgroup) -{ - return sgroup.label.size() > 0 ? std::string(sgroup.label.ptr()) : std::string(); -} - std::string SGroupRenderer::_connectivityText(const SGroup& sgroup) { switch (sgroup.connectivity) @@ -301,7 +299,7 @@ float SGroupRenderer::_hookOfBracketLength(const BracketLine& bracket) { Vec2f along; along.diff(bracket.to, bracket.from); - return along.length() * 0.15f; + return along.length() * HOOK_SHARE_OF_BRACKET; } SGroupBrackets SGroupRenderer::_storedBrackets(const SGroup& sgroup, const SGroupCanvas& canvas) @@ -342,12 +340,12 @@ SGroupBrackets SGroupRenderer::_storedOrPairAroundAtoms(const SGroup& sgroup, co std::optional RepeatingUnitRenderer::frameForChildren(const SGroup& sgroup, const std::optional&, const SGroupCanvas& canvas) const { - return canvas.atomsBox(sgroup.atoms); + return canvas.positionsBox(sgroup.atoms); } std::string RepeatingUnitRenderer::_label(const SGroup& sgroup) const { - const std::string label = _labelText(sgroup); + const std::string label = DataSGroup::textOf(sgroup.label); return label.empty() ? "n" : label; } @@ -418,14 +416,14 @@ SGroupBrackets GenericGroupRenderer::_brackets(const SGroup& sgroup, const SGrou return _storedOrPairAroundAtoms(sgroup, canvas); } -float GenericGroupRenderer::_hookLength(const BracketLine& bracket, const SGroupCanvas&) const +float GenericGroupRenderer::_hookLength(const BracketLine& bracket) const { return _hookOfBracketLength(bracket); } void SuperatomRenderer::draw(const SGroup& sgroup, const std::optional& frame, SGroupCanvas& canvas) const { - if (_labelText(sgroup).empty()) + if (!DataSGroup::hasText(sgroup.label)) canvas.hideBrackets(); SGroupRenderer::draw(sgroup, frame, canvas); } @@ -440,7 +438,7 @@ SGroupBrackets SuperatomRenderer::_brackets(const SGroup& sgroup, const SGroupCa return _pairAroundAtoms(sgroup, canvas); } -float SuperatomRenderer::_hookLength(const BracketLine& bracket, const SGroupCanvas&) const +float SuperatomRenderer::_hookLength(const BracketLine& bracket) const { return _hookOfBracketLength(bracket); } @@ -457,7 +455,7 @@ void SuperatomRenderer::_placeLabel(TextItem& label, const Vec2f& lower_end, flo std::string SuperatomRenderer::_label(const SGroup& sgroup) const { - return _labelText(sgroup); + return DataSGroup::textOf(sgroup.label); } // ---- Data S-groups -------------------------------------------------------------------------------------------------

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