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| Rev 6788 | Rev 6789 | ||
|---|---|---|---|
| Line 4704... | Line 4704... | ||
| 4704 | 4704 | ||
| 4705 | static boolean |
4705 | static boolean |
| 4706 | is_true_exocyclic_imino_C (int id, int r_id) |
4706 | is_true_exocyclic_imino_C (int id, int r_id) |
| 4707 | { |
4707 | { |
| 4708 | /* v0.3j */ |
4708 | /* v0.3j */ |
| 4709 | boolean Result; |
- | |
| 4710 | int i, j; |
4709 | int i, j; |
| 4711 | boolean r = false; |
4710 | boolean r = false; |
| 4712 | neighbor_rec nb; |
4711 | neighbor_rec nb; |
| 4713 | ringpath_type testring; |
4712 | ringpath_type testring; |
| 4714 | int ring_size, b, FORLIM; |
4713 | int ring_size, b, FORLIM; |
| 4715 | 4714 | ||
| 4716 | memset (nb, 0, sizeof (neighbor_rec)); |
4715 | memset (nb, 0, sizeof (neighbor_rec)); |
| 4717 | if (id < 1 || id > n_atoms) |
4716 | if (id < 1 || id > n_atoms) |
| 4718 | return |
4717 | return false; |
| 4719 | get_neighbors (nb, id); |
4718 | get_neighbors (nb, id); |
| 4720 | memset (testring, 0, sizeof (ringpath_type)); |
4719 | memset (testring, 0, sizeof (ringpath_type)); |
| 4721 | ring_size = ringprop[r_id - 1].size; /* v0.3j */ |
4720 | ring_size = ringprop[r_id - 1].size; /* v0.3j */ |
| 4722 | for (j = 0; j < ring_size; j++) /* v0.3j */ |
4721 | for (j = 0; j < ring_size; j++) /* v0.3j */ |
| 4723 | testring[j] = ring[r_id - 1][j]; |
4722 | testring[j] = ring[r_id - 1][j]; |
| Line 4726... | Line 4725... | ||
| 4726 | FORLIM = atom[id - 1].neighbor_count; |
4725 | FORLIM = atom[id - 1].neighbor_count; |
| 4727 | for (i = 0; i < FORLIM; i++) |
4726 | for (i = 0; i < FORLIM; i++) |
| 4728 | { |
4727 | { |
| 4729 | b = get_bond (id, nb[i]); |
4728 | b = get_bond (id, nb[i]); |
| 4730 | if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false && |
4729 | if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false && |
| 4731 | !strcmp (atom[nb[i] - 1].element, "N ")) |
4730 | !strcmp (atom[nb[i] - 1].element, "N ")) |
| 4732 | { |
4731 | { |
| 4733 | r = true; |
4732 | r = true; |
| 4734 | for (j = 0; j < ring_size; j++) |
4733 | for (j = 0; j < ring_size; j++) |
| 4735 | { |
4734 | { |
| 4736 | if (nb[i] == ring[r_id - 1][j]) |
4735 | if (nb[i] == ring[r_id - 1][j]) |
| 4737 | r = false; |
4736 | r = false; |
| 4738 | } |
4737 | } |
| 4739 | } |
4738 | } |
| 4740 | } |
4739 | } |
| 4741 | return r; |
4740 | return r; |
| 4742 | } |
4741 | } |
| 4743 | 4742 | ||
| 4744 | 4743 | ||
| 4745 | static boolean |
4744 | static boolean |
| 4746 | is_exocyclic_imino_C (int id, int r_id) |
4745 | is_exocyclic_imino_C (int id, int r_id) |
| 4747 | { |
4746 | { |
| 4748 | boolean Result; |
- | |
| 4749 | int i, j; |
4747 | int i, j; |
| 4750 | boolean r = false; |
4748 | boolean r = false; |
| 4751 | neighbor_rec nb; |
4749 | neighbor_rec nb; |
| 4752 | ringpath_type testring; |
4750 | ringpath_type testring; |
| 4753 | int ring_size, FORLIM; |
4751 | int ring_size, FORLIM; |
| 4754 | 4752 | ||
| 4755 | memset (nb, 0, sizeof (neighbor_rec)); |
4753 | memset (nb, 0, sizeof (neighbor_rec)); |
| 4756 | if (id < 1 || id > n_atoms) |
4754 | if (id < 1 || id > n_atoms) |
| 4757 | return |
4755 | return false; |
| 4758 | get_neighbors (nb, id); |
4756 | get_neighbors (nb, id); |
| 4759 | memset (testring, 0, sizeof (ringpath_type)); |
4757 | memset (testring, 0, sizeof (ringpath_type)); |
| 4760 | ring_size = ringprop[r_id - 1].size; /* v0.3j */ |
4758 | ring_size = ringprop[r_id - 1].size; /* v0.3j */ |
| 4761 | for (j = 0; j < ring_size; j++) /* v0.3j */ |
4759 | for (j = 0; j < ring_size; j++) /* v0.3j */ |
| 4762 | testring[j] = ring[r_id - 1][j]; |
4760 | testring[j] = ring[r_id - 1][j]; |
| 4763 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
4761 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
| 4764 | return false; |
4762 | return false; |
| 4765 | FORLIM = atom[id - 1].neighbor_count; |
4763 | FORLIM = atom[id - 1].neighbor_count; |
| 4766 | for (i = 0; i < FORLIM; i++) |
4764 | for (i = 0; i < FORLIM; i++) |
| 4767 | { |
4765 | { |
| 4768 | if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && |
4766 | if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && |
| 4769 | !strcmp (atom[nb[i] - 1].element, "N ")) |
4767 | !strcmp (atom[nb[i] - 1].element, "N ")) |
| 4770 | { |
4768 | { |
| 4771 | r = true; |
4769 | r = true; |
| 4772 | for (j = 0; j < ring_size; j++) |
4770 | for (j = 0; j < ring_size; j++) |
| 4773 | { |
4771 | { |
| 4774 | if (nb[i] == ring[r_id - 1][j]) |
4772 | if (nb[i] == ring[r_id - 1][j]) |
| 4775 | r = false; |
4773 | r = false; |
| 4776 | } |
4774 | } |
| 4777 | } |
4775 | } |
| 4778 | } |
4776 | } |
| 4779 | return r; |
4777 | return r; |
| 4780 | } |
4778 | } |
| 4781 | 4779 | ||
| 4782 | 4780 | ||
| 4783 | static int |
4781 | static int |
| 4784 | find_exocyclic_methylene_C (int id, int r_id) |
4782 | find_exocyclic_methylene_C (int id, int r_id) |
| 4785 | { |
4783 | { |
| 4786 | /* renamed and rewritten in v0.3j */ |
4784 | /* renamed and rewritten in v0.3j */ |
| 4787 | int i, j; |
4785 | int i, j; |
| Line 4832... | Line 4830... | ||
| 4832 | } |
4830 | } |
| 4833 | return r; |
4831 | return r; |
| 4834 | } |
4832 | } |
| 4835 | 4833 | ||
| 4836 | 4834 | ||
| 4837 | static boolean |
4835 | static boolean |
| 4838 | is_sulfanyl (int a_view, int a_ref) |
4836 | is_sulfanyl (int a_view, int a_ref) |
| 4839 | { |
4837 | { |
| 4840 | boolean r = false; |
4838 | boolean r = false; |
| 4841 | 4839 | ||
| 4842 | if (atom[a_view - 1]. |
4840 | if (atom[a_view - 1]. |
| 4843 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
4841 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
| 4844 | { |
4842 | { |
| 4845 | if (!strcmp (atom[a_ref - 1].atype, "S3 ") && |
4843 | if (!strcmp (atom[a_ref - 1].atype, "S3 ") && |
| 4846 | atom[a_ref - 1].neighbor_count == 1) |
4844 | atom[a_ref - 1].neighbor_count == 1) |
| 4847 | r = true; |
4845 | r = true; |
| 4848 | } |
4846 | } |
| 4849 | return r; |
4847 | return r; |
| 4850 | } |
4848 | } |
| 4851 | 4849 | ||
| 4852 | 4850 | ||
| 4853 | static boolean |
4851 | static boolean |
| 4854 | is_amino (int a_view, int a_ref) |
4852 | is_amino (int a_view, int a_ref) |
| 4855 | { |
4853 | { |
| 4856 | boolean r = false; |
4854 | boolean r = false; |
| 4857 | 4855 | ||
| Line 4860... | Line 4858... | ||
| 4860 | { |
4858 | { |
| 4861 | if ((!strcmp (atom[a_ref - 1].atype, "N3 ") || |
4859 | if ((!strcmp (atom[a_ref - 1].atype, "N3 ") || |
| 4862 | !strcmp (atom[a_ref - 1].atype, "N3+")) && |
4860 | !strcmp (atom[a_ref - 1].atype, "N3+")) && |
| 4863 | atom[a_ref - 1].neighbor_count == 1) |
4861 | atom[a_ref - 1].neighbor_count == 1) |
| 4864 | r = true; |
4862 | r = true; |
| 4865 | } |
4863 | } |
| 4866 | return r; |
4864 | return r; |
| 4867 | } |
4865 | } |
| 4868 | 4866 | ||
| 4869 | 4867 | ||
| 4870 | static boolean |
4868 | static boolean |
| 4871 | is_alkyl (int a_view, int a_ref) |
4869 | is_alkyl (int a_view, int a_ref) |
| 4872 | { |
4870 | { |
| 4873 | int i; |
4871 | int i; |
| 4874 | boolean r = false; |
4872 | boolean r = false; |
| 4875 | neighbor_rec nb; |
4873 | neighbor_rec nb; |
| 4876 | str2 nb_el; |
4874 | str2 nb_el; |
| 4877 | int het_count = 0; |
4875 | int het_count = 0; |
| 4878 | int FORLIM; |
4876 | int FORLIM; |
| 4879 | 4877 | ||
| 4880 | memset (nb, 0, sizeof (neighbor_rec)); |
4878 | memset (nb, 0, sizeof (neighbor_rec)); |
| 4881 | if (! |
4879 | if (! |
| 4882 | (atom[a_view - 1]. |
4880 | (atom[a_view - 1]. |
| 4883 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
4881 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
| 4884 | || strcmp (atom[a_ref - 1].atype, "C3 ") |
4882 | || strcmp (atom[a_ref - 1].atype, "C3 ") |
| 4885 | || atom[a_ref - 1].arom != false) |
4883 | || atom[a_ref - 1].arom != false) |
| 4886 | return false; |
4884 | return false; |
| 4887 | get_nextneighbors (nb, a_ref, a_view); |
4885 | get_nextneighbors (nb, a_ref, a_view); |
| 4888 | FORLIM = atom[a_ref - 1].neighbor_count - 2; |
4886 | FORLIM = atom[a_ref - 1].neighbor_count - 2; |
| 4889 | for (i = 0; i <= FORLIM; i++) |
4887 | for (i = 0; i <= FORLIM; i++) |
| 4890 | { |
4888 | { |
| Line 4894... | Line 4892... | ||
| 4894 | && strcmp (nb_el, "LP")) |
4892 | && strcmp (nb_el, "LP")) |
| 4895 | /* added 'D ' in v0.3n */ |
4893 | /* added 'D ' in v0.3n */ |
| 4896 | het_count++; |
4894 | het_count++; |
| 4897 | } |
4895 | } |
| 4898 | if (het_count <= 1) /* we consider (e.g.) alkoxyalkyl groups as alkyl */ |
4896 | if (het_count <= 1) /* we consider (e.g.) alkoxyalkyl groups as alkyl */ |
| 4899 | r = true; |
4897 | r = true; |
| 4900 | return r; |
4898 | return r; |
| 4901 | } |
4899 | } |
| 4902 | 4900 | ||
| 4903 | 4901 | ||
| 4904 | static boolean |
4902 | static boolean |
| 4905 | is_true_alkyl (int a_view, int a_ref) |
4903 | is_true_alkyl (int a_view, int a_ref) |
| 4906 | { |
4904 | { |
| 4907 | int i; |
4905 | int i; |
| Line 4927... | Line 4925... | ||
| 4927 | /*&& strcmp (nb_el, "D ") */ && strcmp (nb_el, "DU")) |
4925 | /*&& strcmp (nb_el, "D ") */ && strcmp (nb_el, "DU")) |
| 4928 | /* added 'D ' in v0.3n */ |
4926 | /* added 'D ' in v0.3n */ |
| 4929 | het_count++; |
4927 | het_count++; |
| 4930 | } |
4928 | } |
| 4931 | if (het_count == 0) /* */ |
4929 | if (het_count == 0) /* */ |
| 4932 | r = true; |
4930 | r = true; |
| 4933 | return r; |
4931 | return r; |
| 4934 | } |
4932 | } |
| 4935 | 4933 | ||
| 4936 | 4934 | ||
| 4937 | static boolean |
4935 | static boolean |
| 4938 | is_alkenyl (int a_view, int a_ref) |
4936 | is_alkenyl (int a_view, int a_ref) |
| 4939 | { |
4937 | { |
| 4940 | /* new in v0.3j */ |
4938 | /* new in v0.3j */ |
| Line 4976... | Line 4974... | ||
| 4976 | } |
4974 | } |
| 4977 | 4975 | ||
| 4978 | 4976 | ||
| 4979 | static boolean |
4977 | static boolean |
| 4980 | is_alkynyl (int a_view, int a_ref) |
4978 | is_alkynyl (int a_view, int a_ref) |
| 4981 | { |
4979 | { |
| 4982 | /* new in v0.3j */ |
4980 | /* new in v0.3j */ |
| 4983 | int i; |
4981 | int i; |
| 4984 | boolean r = false; |
4982 | boolean r = false; |
| 4985 | neighbor_rec nb; |
4983 | neighbor_rec nb; |
| 4986 | str3 nb_at; |
4984 | str3 nb_at; |
| 4987 | int c1_count = 0; |
4985 | int c1_count = 0; |
| 4988 | int FORLIM; |
4986 | int FORLIM; |
| 4989 | 4987 | ||
| Line 4991... | Line 4989... | ||
| 4991 | if (! |
4989 | if (! |
| 4992 | (atom[a_view - 1]. |
4990 | (atom[a_view - 1]. |
| 4993 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
4991 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
| 4994 | || strcmp (atom[a_ref - 1].atype, "C1 ") |
4992 | || strcmp (atom[a_ref - 1].atype, "C1 ") |
| 4995 | || atom[a_ref - 1].arom != false) |
4993 | || atom[a_ref - 1].arom != false) |
| 4996 | return false; |
4994 | return false; |
| 4997 | get_nextneighbors (nb, a_ref, a_view); |
4995 | get_nextneighbors (nb, a_ref, a_view); |
| 4998 | FORLIM = atom[a_ref - 1].neighbor_count - 2; |
4996 | FORLIM = atom[a_ref - 1].neighbor_count - 2; |
| 4999 | for (i = 0; i <= FORLIM; i++) |
4997 | for (i = 0; i <= FORLIM; i++) |
| 5000 | { |
4998 | { |
| 5001 | strcpy (nb_at, atom[nb[i] - 1].atype); |
4999 | strcpy (nb_at, atom[nb[i] - 1].atype); |
| 5002 | if (!strcmp (nb_at, "C1 ")) |
5000 | if (!strcmp (nb_at, "C1 ")) |
| Line 5004... | Line 5002... | ||
| 5004 | } |
5002 | } |
| 5005 | if (c1_count == 1) |
5003 | if (c1_count == 1) |
| 5006 | r = true; |
5004 | r = true; |
| 5007 | return r; |
5005 | return r; |
| 5008 | } |
5006 | } |
| 5009 | 5007 | ||
| 5010 | 5008 | ||
| 5011 | static boolean |
5009 | static boolean |
| 5012 | is_aryl (int a_view, int a_ref) |
5010 | is_aryl (int a_view, int a_ref) |
| 5013 | { |
5011 | { |
| 5014 | boolean r = false; |
5012 | boolean r = false; |
| 5015 | 5013 | ||
| 5016 | if ((atom[a_view - 1]. |
5014 | if ((atom[a_view - 1]. |
| 5017 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
5015 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) |
| 5018 | && !strcmp (atom[a_ref - 1].element, "C ") |
5016 | && !strcmp (atom[a_ref - 1].element, "C ") |
| 5019 | && atom[a_ref - 1].arom == true) |
5017 | && atom[a_ref - 1].arom == true) |
| 5020 | r = true; |
5018 | r = true; |
| 5021 | return r; |
5019 | return r; |
| 5022 | } |
5020 | } |
| 5023 | 5021 | ||
| 5024 | 5022 | ||
| 5025 | static boolean |
5023 | static boolean |
| 5026 | is_alkoxy (int a_view, int a_ref) |
5024 | is_alkoxy (int a_view, int a_ref) |
| 5027 | { |
5025 | { |
| 5028 | boolean r = false; |
5026 | boolean r = false; |
| 5029 | neighbor_rec nb; |
5027 | neighbor_rec nb; |
| 5030 | 5028 | ||
| 5031 | memset (nb, 0, sizeof (neighbor_rec)); |
5029 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5032 | if (! |
5030 | if (! |
| 5033 | (atom[a_view - 1]. |
5031 | (atom[a_view - 1]. |
| 5034 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5032 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5035 | return false; |
5033 | return false; |
| 5036 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
5034 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
| 5037 | || atom[a_ref - 1].neighbor_count != 2) |
5035 | || atom[a_ref - 1].neighbor_count != 2) |
| 5038 | return false; |
5036 | return false; |
| 5039 | get_nextneighbors (nb, a_ref, a_view); |
5037 | get_nextneighbors (nb, a_ref, a_view); |
| 5040 | if (is_alkyl (a_ref, nb[0])) |
5038 | if (is_alkyl (a_ref, nb[0])) |
| 5041 | r = true; |
5039 | r = true; |
| 5042 | return r; |
5040 | return r; |
| 5043 | } |
5041 | } |
| 5044 | 5042 | ||
| 5045 | 5043 | ||
| 5046 | static boolean |
5044 | static boolean |
| 5047 | is_siloxy (int a_view, int a_ref) |
5045 | is_siloxy (int a_view, int a_ref) |
| 5048 | { |
5046 | { |
| 5049 | boolean r = false; |
5047 | boolean r = false; |
| 5050 | neighbor_rec nb; |
5048 | neighbor_rec nb; |
| 5051 | 5049 | ||
| 5052 | memset (nb, 0, sizeof (neighbor_rec)); |
5050 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5053 | if (! |
5051 | if (! |
| 5054 | (atom[a_view - 1]. |
5052 | (atom[a_view - 1]. |
| 5055 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5053 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5056 | return false; |
5054 | return false; |
| 5057 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
5055 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
| 5058 | || atom[a_ref - 1].neighbor_count != 2) |
5056 | || atom[a_ref - 1].neighbor_count != 2) |
| 5059 | return false; |
5057 | return false; |
| 5060 | get_nextneighbors (nb, a_ref, a_view); |
5058 | get_nextneighbors (nb, a_ref, a_view); |
| 5061 | if (!strcmp (atom[nb[0] - 1].element, "SI")) |
5059 | if (!strcmp (atom[nb[0] - 1].element, "SI")) |
| 5062 | r = true; |
5060 | r = true; |
| 5063 | return r; |
5061 | return r; |
| 5064 | } |
5062 | } |
| 5065 | 5063 | ||
| 5066 | 5064 | ||
| 5067 | static boolean |
5065 | static boolean |
| 5068 | is_true_alkoxy (int a_view, int a_ref) |
5066 | is_true_alkoxy (int a_view, int a_ref) |
| 5069 | { |
5067 | { |
| 5070 | boolean r = false; |
5068 | boolean r = false; |
| 5071 | neighbor_rec nb; |
5069 | neighbor_rec nb; |
| 5072 | 5070 | ||
| 5073 | memset (nb, 0, sizeof (neighbor_rec)); |
5071 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5074 | if (! |
5072 | if (! |
| 5075 | (atom[a_view - 1]. |
5073 | (atom[a_view - 1]. |
| 5076 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5074 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5077 | return false; |
5075 | return false; |
| 5078 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
5076 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
| 5079 | || atom[a_ref - 1].neighbor_count != 2) |
5077 | || atom[a_ref - 1].neighbor_count != 2) |
| 5080 | return false; |
5078 | return false; |
| 5081 | get_nextneighbors (nb, a_ref, a_view); |
5079 | get_nextneighbors (nb, a_ref, a_view); |
| 5082 | if (is_true_alkyl (a_ref, nb[0])) |
5080 | if (is_true_alkyl (a_ref, nb[0])) |
| 5083 | r = true; |
5081 | r = true; |
| Line 5106... | Line 5104... | ||
| 5106 | } |
5104 | } |
| 5107 | 5105 | ||
| 5108 | 5106 | ||
| 5109 | static boolean |
5107 | static boolean |
| 5110 | is_alkenyloxy (int a_view, int a_ref) |
5108 | is_alkenyloxy (int a_view, int a_ref) |
| 5111 | { |
5109 | { |
| 5112 | /* v0.3j */ |
5110 | /* v0.3j */ |
| 5113 | boolean r = false; |
5111 | boolean r = false; |
| 5114 | neighbor_rec nb; |
5112 | neighbor_rec nb; |
| 5115 | 5113 | ||
| 5116 | memset (nb, 0, sizeof (neighbor_rec)); |
5114 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5117 | if (! |
5115 | if (! |
| 5118 | (atom[a_view - 1]. |
5116 | (atom[a_view - 1]. |
| 5119 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5117 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5120 | return false; |
5118 | return false; |
| Line 5143... | Line 5141... | ||
| 5143 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
5141 | if (strcmp (atom[a_ref - 1].atype, "O3 ") |
| 5144 | || atom[a_ref - 1].neighbor_count != 2) |
5142 | || atom[a_ref - 1].neighbor_count != 2) |
| 5145 | return false; |
5143 | return false; |
| 5146 | get_nextneighbors (nb, a_ref, a_view); |
5144 | get_nextneighbors (nb, a_ref, a_view); |
| 5147 | if (is_alkynyl (a_ref, nb[0])) |
5145 | if (is_alkynyl (a_ref, nb[0])) |
| 5148 | r = true; |
5146 | r = true; |
| 5149 | return r; |
5147 | return r; |
| 5150 | } |
5148 | } |
| 5151 | 5149 | ||
| 5152 | 5150 | ||
| 5153 | static boolean |
5151 | static boolean |
| 5154 | is_alkylsulfanyl (int a_view, int a_ref) |
5152 | is_alkylsulfanyl (int a_view, int a_ref) |
| 5155 | { |
5153 | { |
| 5156 | boolean r = false; |
5154 | boolean r = false; |
| 5157 | neighbor_rec nb; |
5155 | neighbor_rec nb; |
| 5158 | 5156 | ||
| 5159 | memset (nb, 0, sizeof (neighbor_rec)); |
5157 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5160 | if (! |
5158 | if (! |
| 5161 | (atom[a_view - 1]. |
5159 | (atom[a_view - 1]. |
| 5162 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5160 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5163 | return false; |
5161 | return false; |
| 5164 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
5162 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
| 5165 | || atom[a_ref - 1].neighbor_count != 2) |
5163 | || atom[a_ref - 1].neighbor_count != 2) |
| 5166 | return false; |
5164 | return false; |
| 5167 | get_nextneighbors (nb, a_ref, a_view); |
5165 | get_nextneighbors (nb, a_ref, a_view); |
| 5168 | if (is_alkyl (a_ref, nb[0])) |
5166 | if (is_alkyl (a_ref, nb[0])) |
| 5169 | r = true; |
5167 | r = true; |
| 5170 | return r; |
5168 | return r; |
| 5171 | } |
5169 | } |
| 5172 | 5170 | ||
| 5173 | 5171 | ||
| 5174 | static boolean |
5172 | static boolean |
| 5175 | is_true_alkylsulfanyl (int a_view, int a_ref) |
5173 | is_true_alkylsulfanyl (int a_view, int a_ref) |
| 5176 | { |
5174 | { |
| 5177 | boolean r = false; |
5175 | boolean r = false; |
| 5178 | neighbor_rec nb; |
5176 | neighbor_rec nb; |
| 5179 | 5177 | ||
| 5180 | memset (nb, 0, sizeof (neighbor_rec)); |
5178 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5181 | if (! |
5179 | if (! |
| 5182 | (atom[a_view - 1]. |
5180 | (atom[a_view - 1]. |
| 5183 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5181 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5184 | return false; |
5182 | return false; |
| 5185 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
5183 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
| 5186 | || atom[a_ref - 1].neighbor_count != 2) |
5184 | || atom[a_ref - 1].neighbor_count != 2) |
| 5187 | return false; |
5185 | return false; |
| 5188 | get_nextneighbors (nb, a_ref, a_view); |
5186 | get_nextneighbors (nb, a_ref, a_view); |
| 5189 | if (is_true_alkyl (a_ref, nb[0])) |
5187 | if (is_true_alkyl (a_ref, nb[0])) |
| 5190 | r = true; |
5188 | r = true; |
| 5191 | return r; |
5189 | return r; |
| 5192 | } |
5190 | } |
| 5193 | 5191 | ||
| 5194 | 5192 | ||
| 5195 | static boolean |
5193 | static boolean |
| 5196 | is_arylsulfanyl (int a_view, int a_ref) |
5194 | is_arylsulfanyl (int a_view, int a_ref) |
| 5197 | { |
5195 | { |
| 5198 | boolean r = false; |
5196 | boolean r = false; |
| 5199 | neighbor_rec nb; |
5197 | neighbor_rec nb; |
| 5200 | 5198 | ||
| 5201 | memset (nb, 0, sizeof (neighbor_rec)); |
5199 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5202 | if (! |
5200 | if (! |
| 5203 | (atom[a_view - 1]. |
5201 | (atom[a_view - 1]. |
| 5204 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5202 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5205 | return false; |
5203 | return false; |
| 5206 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
5204 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
| 5207 | || atom[a_ref - 1].neighbor_count != 2) |
5205 | || atom[a_ref - 1].neighbor_count != 2) |
| 5208 | return false; |
5206 | return false; |
| 5209 | get_nextneighbors (nb, a_ref, a_view); |
5207 | get_nextneighbors (nb, a_ref, a_view); |
| 5210 | if (is_aryl (a_ref, nb[0])) |
5208 | if (is_aryl (a_ref, nb[0])) |
| 5211 | r = true; |
5209 | r = true; |
| 5212 | return r; |
5210 | return r; |
| 5213 | } |
5211 | } |
| 5214 | 5212 | ||
| 5215 | 5213 | ||
| 5216 | static boolean |
5214 | static boolean |
| 5217 | is_alkenylsulfanyl (a_view, a_ref) |
5215 | is_alkenylsulfanyl (a_view, a_ref) |
| 5218 | int a_view, a_ref; |
5216 | int a_view, a_ref; |
| 5219 | { |
5217 | { |
| Line 5239... | Line 5237... | ||
| 5239 | static boolean |
5237 | static boolean |
| 5240 | is_alkynylsulfanyl (a_view, a_ref) |
5238 | is_alkynylsulfanyl (a_view, a_ref) |
| 5241 | int a_view, a_ref; |
5239 | int a_view, a_ref; |
| 5242 | { |
5240 | { |
| 5243 | /* v0.3j */ |
5241 | /* v0.3j */ |
| 5244 | boolean r = false; |
5242 | boolean r = false; |
| 5245 | neighbor_rec nb; |
5243 | neighbor_rec nb; |
| 5246 | 5244 | ||
| 5247 | memset (nb, 0, sizeof (neighbor_rec)); |
5245 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5248 | if (! |
5246 | if (! |
| 5249 | (atom[a_view - 1]. |
5247 | (atom[a_view - 1]. |
| 5250 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5248 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5251 | return false; |
5249 | return false; |
| 5252 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
5250 | if (strcmp (atom[a_ref - 1].atype, "S3 ") |
| 5253 | || atom[a_ref - 1].neighbor_count != 2) |
5251 | || atom[a_ref - 1].neighbor_count != 2) |
| 5254 | return false; |
5252 | return false; |
| 5255 | get_nextneighbors (nb, a_ref, a_view); |
5253 | get_nextneighbors (nb, a_ref, a_view); |
| 5256 | if (is_alkynyl (a_ref, nb[0])) |
5254 | if (is_alkynyl (a_ref, nb[0])) |
| 5257 | r = true; |
5255 | r = true; |
| 5258 | return r; |
5256 | return r; |
| 5259 | } |
5257 | } |
| 5260 | 5258 | ||
| 5261 | 5259 | ||
| 5262 | static boolean |
5260 | static boolean |
| 5263 | is_alkylamino (a_view, a_ref) |
5261 | is_alkylamino (a_view, a_ref) |
| 5264 | int a_view, a_ref; |
5262 | int a_view, a_ref; |
| 5265 | { |
5263 | { |
| 5266 | boolean r = false; |
5264 | boolean r = false; |
| 5267 | neighbor_rec nb; |
5265 | neighbor_rec nb; |
| 5268 | int alkyl_count = 0; |
5266 | int alkyl_count = 0; |
| 5269 | 5267 | ||
| 5270 | memset (nb, 0, sizeof (neighbor_rec)); |
5268 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5271 | if (! |
5269 | if (! |
| 5272 | (atom[a_view - 1]. |
5270 | (atom[a_view - 1]. |
| 5273 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5271 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5274 | return false; |
5272 | return false; |
| 5275 | if (strcmp (atom[a_ref - 1].element, "N ") |
5273 | if (strcmp (atom[a_ref - 1].element, "N ") |
| 5276 | || atom[a_ref - 1].neighbor_count != 2) |
5274 | || atom[a_ref - 1].neighbor_count != 2) |
| 5277 | return false; |
5275 | return false; |
| 5278 | get_nextneighbors (nb, a_ref, a_view); |
5276 | get_nextneighbors (nb, a_ref, a_view); |
| 5279 | if (is_alkyl (a_ref, nb[0])) |
5277 | if (is_alkyl (a_ref, nb[0])) |
| 5280 | alkyl_count++; |
5278 | alkyl_count++; |
| 5281 | if (alkyl_count == 1) |
5279 | if (alkyl_count == 1) |
| 5282 | r = true; |
5280 | r = true; |
| 5283 | return r; |
5281 | return r; |
| 5284 | } |
5282 | } |
| 5285 | 5283 | ||
| 5286 | 5284 | ||
| 5287 | static boolean |
5285 | static boolean |
| 5288 | is_dialkylamino (a_view, a_ref) |
5286 | is_dialkylamino (a_view, a_ref) |
| 5289 | int a_view, a_ref; |
5287 | int a_view, a_ref; |
| 5290 | { |
5288 | { |
| 5291 | int i; |
5289 | int i; |
| 5292 | boolean r = false; |
5290 | boolean r = false; |
| 5293 | neighbor_rec nb; |
5291 | neighbor_rec nb; |
| 5294 | int alkyl_count = 0; |
5292 | int alkyl_count = 0; |
| 5295 | 5293 | ||
| 5296 | memset (nb, 0, sizeof (neighbor_rec)); |
5294 | memset (nb, 0, sizeof (neighbor_rec)); |
| Line 5313... | Line 5311... | ||
| 5313 | } |
5311 | } |
| 5314 | 5312 | ||
| 5315 | 5313 | ||
| 5316 | static boolean |
5314 | static boolean |
| 5317 | is_arylamino (a_view, a_ref) |
5315 | is_arylamino (a_view, a_ref) |
| 5318 | int a_view, a_ref; |
5316 | int a_view, a_ref; |
| 5319 | { |
5317 | { |
| 5320 | boolean r = false; |
5318 | boolean r = false; |
| 5321 | neighbor_rec nb; |
5319 | neighbor_rec nb; |
| 5322 | int aryl_count = 0; |
5320 | int aryl_count = 0; |
| 5323 | 5321 | ||
| 5324 | memset (nb, 0, sizeof (neighbor_rec)); |
5322 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5325 | if (! |
5323 | if (! |
| 5326 | (atom[a_view - 1]. |
5324 | (atom[a_view - 1]. |
| 5327 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5325 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5328 | return false; |
5326 | return false; |
| Line 5331... | Line 5329... | ||
| 5331 | return false; |
5329 | return false; |
| 5332 | get_nextneighbors (nb, a_ref, a_view); |
5330 | get_nextneighbors (nb, a_ref, a_view); |
| 5333 | if (is_aryl (a_ref, nb[0])) |
5331 | if (is_aryl (a_ref, nb[0])) |
| 5334 | aryl_count++; |
5332 | aryl_count++; |
| 5335 | if (aryl_count == 1) |
5333 | if (aryl_count == 1) |
| 5336 | r = true; |
5334 | r = true; |
| 5337 | return r; |
5335 | return r; |
| 5338 | } |
5336 | } |
| 5339 | 5337 | ||
| 5340 | 5338 | ||
| 5341 | static boolean |
5339 | static boolean |
| 5342 | is_diarylamino (a_view, a_ref) |
5340 | is_diarylamino (a_view, a_ref) |
| 5343 | int a_view, a_ref; |
5341 | int a_view, a_ref; |
| 5344 | { |
5342 | { |
| Line 5367... | Line 5365... | ||
| 5367 | } |
5365 | } |
| 5368 | 5366 | ||
| 5369 | 5367 | ||
| 5370 | static boolean |
5368 | static boolean |
| 5371 | is_alkylarylamino (a_view, a_ref) |
5369 | is_alkylarylamino (a_view, a_ref) |
| 5372 | int a_view, a_ref; |
5370 | int a_view, a_ref; |
| 5373 | { |
5371 | { |
| 5374 | int i; |
5372 | int i; |
| 5375 | boolean r = false; |
5373 | boolean r = false; |
| 5376 | neighbor_rec nb; |
5374 | neighbor_rec nb; |
| 5377 | int alkyl_count = 0, aryl_count = 0; |
5375 | int alkyl_count = 0, aryl_count = 0; |
| 5378 | 5376 | ||
| 5379 | memset (nb, 0, sizeof (neighbor_rec)); |
5377 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5380 | if (! |
5378 | if (! |
| 5381 | (atom[a_view - 1]. |
5379 | (atom[a_view - 1]. |
| 5382 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5380 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5383 | return false; |
5381 | return false; |
| 5384 | if (strcmp (atom[a_ref - 1].element, "N ") |
5382 | if (strcmp (atom[a_ref - 1].element, "N ") |
| Line 5391... | Line 5389... | ||
| 5391 | alkyl_count++; |
5389 | alkyl_count++; |
| 5392 | if (is_aryl (a_ref, nb[i])) |
5390 | if (is_aryl (a_ref, nb[i])) |
| 5393 | aryl_count++; |
5391 | aryl_count++; |
| 5394 | } |
5392 | } |
| 5395 | if (alkyl_count == 1 && aryl_count == 1) |
5393 | if (alkyl_count == 1 && aryl_count == 1) |
| 5396 | r = true; |
5394 | r = true; |
| 5397 | return r; |
5395 | return r; |
| 5398 | } |
5396 | } |
| 5399 | 5397 | ||
| 5400 | 5398 | ||
| 5401 | static boolean |
5399 | static boolean |
| 5402 | is_C_monosubst_amino (a_view, a_ref) |
5400 | is_C_monosubst_amino (a_view, a_ref) |
| 5403 | int a_view, a_ref; |
5401 | int a_view, a_ref; |
| 5404 | { |
5402 | { |
| 5405 | /* new in v0.3j */ |
5403 | /* new in v0.3j */ |
| 5406 | boolean r = false; |
5404 | boolean r = false; |
| 5407 | neighbor_rec nb; |
5405 | neighbor_rec nb; |
| 5408 | int c_count = 0; |
5406 | int c_count = 0; |
| 5409 | 5407 | ||
| 5410 | memset (nb, 0, sizeof (neighbor_rec)); |
5408 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5411 | if (! |
5409 | if (! |
| 5412 | (atom[a_view - 1]. |
5410 | (atom[a_view - 1]. |
| 5413 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5411 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5414 | return false; |
5412 | return false; |
| 5415 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
5413 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
| 5416 | && strcmp (atom[a_ref - 1].atype, "NAM")) |
5414 | && strcmp (atom[a_ref - 1].atype, "NAM")) |
| 5417 | || atom[a_ref - 1].neighbor_count != 2) |
5415 | || atom[a_ref - 1].neighbor_count != 2) |
| Line 5471... | Line 5469... | ||
| 5471 | } |
5469 | } |
| 5472 | 5470 | ||
| 5473 | 5471 | ||
| 5474 | static boolean |
5472 | static boolean |
| 5475 | is_true_alkylamino (a_view, a_ref) |
5473 | is_true_alkylamino (a_view, a_ref) |
| 5476 | int a_view, a_ref; |
5474 | int a_view, a_ref; |
| 5477 | { |
5475 | { |
| 5478 | boolean r = false; |
5476 | boolean r = false; |
| 5479 | neighbor_rec nb; |
5477 | neighbor_rec nb; |
| 5480 | int alkyl_count = 0; |
5478 | int alkyl_count = 0; |
| 5481 | 5479 | ||
| 5482 | memset (nb, 0, sizeof (neighbor_rec)); |
5480 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5483 | if (! |
5481 | if (! |
| Line 5503... | Line 5501... | ||
| 5503 | { |
5501 | { |
| 5504 | int i; |
5502 | int i; |
| 5505 | boolean r = false; |
5503 | boolean r = false; |
| 5506 | neighbor_rec nb; |
5504 | neighbor_rec nb; |
| 5507 | int alkyl_count = 0; |
5505 | int alkyl_count = 0; |
| 5508 | 5506 | ||
| 5509 | memset (nb, 0, sizeof (neighbor_rec)); |
5507 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5510 | if (! |
5508 | if (! |
| 5511 | (atom[a_view - 1]. |
5509 | (atom[a_view - 1]. |
| 5512 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5510 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5513 | return false; |
5511 | return false; |
| 5514 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
5512 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
| 5515 | && strcmp (atom[a_ref - 1].atype, "N3+")) |
5513 | && strcmp (atom[a_ref - 1].atype, "N3+")) |
| 5516 | || atom[a_ref - 1].neighbor_count != 3) |
5514 | || atom[a_ref - 1].neighbor_count != 3) |
| 5517 | return false; |
5515 | return false; |
| 5518 | get_nextneighbors (nb, a_ref, a_view); |
5516 | get_nextneighbors (nb, a_ref, a_view); |
| Line 5520... | Line 5518... | ||
| 5520 | { |
5518 | { |
| 5521 | if (is_true_alkyl (a_ref, nb[i])) |
5519 | if (is_true_alkyl (a_ref, nb[i])) |
| 5522 | alkyl_count++; |
5520 | alkyl_count++; |
| 5523 | } |
5521 | } |
| 5524 | if (alkyl_count == 2) |
5522 | if (alkyl_count == 2) |
| 5525 | r = true; |
5523 | r = true; |
| 5526 | return r; |
5524 | return r; |
| 5527 | } |
5525 | } |
| 5528 | 5526 | ||
| 5529 | #if 0 |
5527 | #if 0 |
| 5530 | static boolean |
5528 | static boolean |
| 5531 | is_true_alkylarylamino (a_view, a_ref) |
5529 | is_true_alkylarylamino (a_view, a_ref) |
| 5532 | int a_view, a_ref; |
5530 | int a_view, a_ref; |
| 5533 | { |
5531 | { |
| 5534 | int i; |
5532 | int i; |
| 5535 | boolean r = false; |
5533 | boolean r = false; |
| 5536 | neighbor_rec nb; |
5534 | neighbor_rec nb; |
| 5537 | int alkyl_count = 0, aryl_count = 0; |
5535 | int alkyl_count = 0, aryl_count = 0; |
| 5538 | 5536 | ||
| 5539 | memset (nb, 0, sizeof (neighbor_rec)); |
5537 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5540 | if (! |
5538 | if (! |
| 5541 | (atom[a_view - 1]. |
5539 | (atom[a_view - 1]. |
| 5542 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5540 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5543 | return false; |
5541 | return false; |
| 5544 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
5542 | if ((strcmp (atom[a_ref - 1].atype, "N3 ") |
| 5545 | && strcmp (atom[a_ref - 1].atype, "N3+")) |
5543 | && strcmp (atom[a_ref - 1].atype, "N3+")) |
| 5546 | || atom[a_ref - 1].neighbor_count != 3) |
5544 | || atom[a_ref - 1].neighbor_count != 3) |
| 5547 | return false; |
5545 | return false; |
| 5548 | get_nextneighbors (nb, a_ref, a_view); |
5546 | get_nextneighbors (nb, a_ref, a_view); |
| Line 5566... | Line 5564... | ||
| 5566 | int i; |
5564 | int i; |
| 5567 | boolean r = false; |
5565 | boolean r = false; |
| 5568 | neighbor_rec nb; |
5566 | neighbor_rec nb; |
| 5569 | int oh_count = 0, het_count = 0; /* v0.3k */ |
5567 | int oh_count = 0, het_count = 0; /* v0.3k */ |
| 5570 | str2 nb_el; /* v0.3k */ |
5568 | str2 nb_el; /* v0.3k */ |
| 5571 | int FORLIM; |
5569 | int FORLIM; |
| 5572 | 5570 | ||
| 5573 | memset (nb, 0, sizeof (neighbor_rec)); |
5571 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5574 | if (! |
5572 | if (! |
| 5575 | (atom[a_view - 1]. |
5573 | (atom[a_view - 1]. |
| 5576 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5574 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5577 | return false; |
5575 | return false; |
| 5578 | if (strcmp (atom[a_ref - 1].element, "N ") |
5576 | if (strcmp (atom[a_ref - 1].element, "N ") |
| 5579 | || atom[a_ref - 1].neighbor_count < 2) |
5577 | || atom[a_ref - 1].neighbor_count < 2) |
| 5580 | /* v0.3c */ |
5578 | /* v0.3c */ |
| 5581 | return false; |
5579 | return false; |
| Line 5637... | Line 5635... | ||
| 5637 | int a_view, a_ref; |
5635 | int a_view, a_ref; |
| 5638 | { |
5636 | { |
| 5639 | boolean r = false; |
5637 | boolean r = false; |
| 5640 | neighbor_rec nb; |
5638 | neighbor_rec nb; |
| 5641 | int bond_count = 0, n1 = 0, n2 = 0, n3 = 0; |
5639 | int bond_count = 0, n1 = 0, n2 = 0, n3 = 0; |
| 5642 | 5640 | ||
| 5643 | if (! |
5641 | if (! |
| 5644 | (atom[a_view - 1]. |
5642 | (atom[a_view - 1]. |
| 5645 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5643 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5646 | return false; |
5644 | return false; |
| 5647 | if (strcmp (atom[a_ref - 1].element, "N ") |
5645 | if (strcmp (atom[a_ref - 1].element, "N ") |
| 5648 | || atom[a_ref - 1].neighbor_count != 2) |
5646 | || atom[a_ref - 1].neighbor_count != 2) |
| 5649 | return false; |
5647 | return false; |
| 5650 | n1 = a_ref; |
5648 | n1 = a_ref; |
| 5651 | memset (nb, 0, sizeof (neighbor_rec)); |
5649 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5652 | get_nextneighbors (nb, n1, a_view); |
5650 | get_nextneighbors (nb, n1, a_view); |
| 5653 | if (!strcmp (atom[nb[0] - 1].element, "N ")) |
5651 | if (!strcmp (atom[nb[0] - 1].element, "N ")) |
| 5654 | { |
5652 | { |
| 5655 | n2 = nb[0]; |
5653 | n2 = nb[0]; |
| 5656 | if (bond[get_bond (n1, n2) - 1].btype == 'S') |
5654 | if (bond[get_bond (n1, n2) - 1].btype == 'S') |
| 5657 | bond_count++; |
5655 | bond_count++; |
| 5658 | if (bond[get_bond (n1, n2) - 1].btype == 'D') |
5656 | if (bond[get_bond (n1, n2) - 1].btype == 'D') |
| 5659 | bond_count += 2; |
5657 | bond_count += 2; |
| 5660 | if (bond[get_bond (n1, n2) - 1].btype == 'T') |
5658 | if (bond[get_bond (n1, n2) - 1].btype == 'T') |
| 5661 | bond_count += 3; |
5659 | bond_count += 3; |
| 5662 | } |
5660 | } |
| 5663 | if (n2 > 0 && atom[n2 - 1].neighbor_count == 2) |
5661 | if (n2 > 0 && atom[n2 - 1].neighbor_count == 2) |
| 5664 | { |
5662 | { |
| Line 5687... | Line 5685... | ||
| 5687 | int a_view, a_ref; |
5685 | int a_view, a_ref; |
| 5688 | { |
5686 | { |
| 5689 | boolean r = false; |
5687 | boolean r = false; |
| 5690 | neighbor_rec nb; |
5688 | neighbor_rec nb; |
| 5691 | int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0; |
5689 | int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0; |
| 5692 | 5690 | ||
| 5693 | if (! |
5691 | if (! |
| 5694 | (atom[a_view - 1]. |
5692 | (atom[a_view - 1]. |
| 5695 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
5693 | heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) |
| 5696 | return false; |
5694 | return false; |
| 5697 | if (strcmp (atom[a_ref - 1].element, "N ") |
5695 | if (strcmp (atom[a_ref - 1].element, "N ") |
| Line 5719... | Line 5717... | ||
| 5719 | } |
5717 | } |
| 5720 | 5718 | ||
| 5721 | 5719 | ||
| 5722 | static boolean |
5720 | static boolean |
| 5723 | is_hydroximino_C (id) |
5721 | is_hydroximino_C (id) |
| 5724 | int id; |
5722 | int id; |
| 5725 | { |
5723 | { |
| 5726 | boolean Result; |
- | |
| 5727 | int i; |
5724 | int i; |
| 5728 | boolean r = false; |
5725 | boolean r = false; |
| 5729 | neighbor_rec nb; |
5726 | neighbor_rec nb; |
| 5730 | int a_het = 0; |
5727 | int a_het = 0; |
| 5731 | int FORLIM; |
5728 | int FORLIM; |
| 5732 | 5729 | ||
| 5733 | memset (nb, 0, sizeof (neighbor_rec)); |
5730 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5734 | if (id < 1 || id > n_atoms) |
5731 | if (id < 1 || id > n_atoms) |
| 5735 | return |
5732 | return false; |
| 5736 | get_neighbors (nb, id); |
5733 | get_neighbors (nb, id); |
| 5737 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
5734 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
| 5738 | return false; |
5735 | return false; |
| 5739 | FORLIM = atom[id - 1].neighbor_count; |
5736 | FORLIM = atom[id - 1].neighbor_count; |
| 5740 | for (i = 0; i < FORLIM; i++) |
5737 | for (i = 0; i < FORLIM; i++) |
| Line 5763... | Line 5760... | ||
| 5763 | 5760 | ||
| 5764 | static boolean |
5761 | static boolean |
| 5765 | is_hydrazono_C (id) |
5762 | is_hydrazono_C (id) |
| 5766 | int id; |
5763 | int id; |
| 5767 | { |
5764 | { |
| 5768 | boolean Result; |
- | |
| 5769 | int i; |
5765 | int i; |
| 5770 | boolean r = false; |
5766 | boolean r = false; |
| 5771 | neighbor_rec nb; |
5767 | neighbor_rec nb; |
| 5772 | int a_het = 0; |
5768 | int a_het = 0; |
| 5773 | int FORLIM; |
5769 | int FORLIM; |
| 5774 | 5770 | ||
| 5775 | memset (nb, 0, sizeof (neighbor_rec)); |
5771 | memset (nb, 0, sizeof (neighbor_rec)); |
| 5776 | if (id < 1 || id > n_atoms) |
5772 | if (id < 1 || id > n_atoms) |
| 5777 | return |
5773 | return false; |
| 5778 | get_neighbors (nb, id); |
5774 | get_neighbors (nb, id); |
| 5779 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
5775 | if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) |
| 5780 | return false; |
5776 | return false; |
| 5781 | FORLIM = atom[id - 1].neighbor_count; |
5777 | FORLIM = atom[id - 1].neighbor_count; |
| 5782 | for (i = 0; i < FORLIM; i++) |
5778 | for (i = 0; i < FORLIM; i++) |