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Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 84 |
1 files changed, 43 insertions, 41 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 04ee963c93e..03b78cd584e 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2016.11.05 +% Molecular Coding Format manual by Akira Yamaji 2016.11.15 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\usepackage{graphicx} @@ -1198,52 +1198,54 @@ MW : molecular weight from literature data \end{verbatim} \paragraph{(Output)} \begin{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular name = Caffeine -% There were 0 warnings / Expanded command count= 75 -% width * height = 39.54677 * 36.84769 -% Shift width * height = -9.33592 * -12.77518 -% Bond length = 9.23628 Atom size = 4.12209 -% Atom count= 14 Bond count= 15 Ring count= 2 Hide H = 10 -%-----------------------------------< atom >< bond >------- -% 1 ( 0 ) ( 0 ) C 4 -% 2 ( 0.86603 ) ( -0.5 ) N 3 -% 3 ( 1.73206 ) ( 0 ) C 4 -% 4 ( 1.73206 ) ( 1 ) C 4 -% 5 ( 0.86603 ) ( 1.5 ) C 4 -% 6 ( 0 ) ( 1 ) N 3 -% 7 ( 2.6831 ) ( -0.30902 ) N 3 -% 8 ( 3.27089 ) ( 0.5 ) C 3 -% 9 ( 2.6831 ) ( 1.30902 ) N 3 -% 10 ( 0.86603 ) ( -1.38315 ) C 1 -% 11 ( -0.78764 ) ( 1.45474 ) C 1 -% 12 ( 2.95923 ) ( 2.15886 ) C 1 -% 13 ( -0.78764 ) ( -0.45474 ) O 2 -% 14 ( 0.86603 ) ( 2.38315 ) O 2 -%Bond list--------------------------------------------------------- -% 1 1 -> 2 ( 1) -% 2 2 -> 3 ( 1) -% 3 3 -> 4 ( 2) -% 4 4 -> 5 ( 1) -% 5 5 -> 6 ( 1) -% 6 6 -> 1 ( 1) -% 7 3 -> 7 ( 1) -% 8 7 -> 8 ( 2) -% 9 8 -> 9 ( 1) -% 10 9 -> 4 ( 1) -% 11 2 -> 10 ( 1) -% 12 6 -> 11 ( 1) -% 13 9 -> 12 ( 1) -% 14 1 -> 13 ( 2) -% 15 5 -> 14 ( 2) -%Fomula / Molecular weight --------------------------------------- +%------------------------------------------------------------------ +% Molecular name = Caffeine +% Warnings = 0 / Expanded command = 75 +% Width * Height = 39.5496 * 36.85023 +% Shift width * height = -9.33653 * -12.77606 +% Bond length = 9.23695 Atom size = 4.12231 +% Atom count= 14 Bond count= 15 Ring count= 2 Hide H count= 10 +%------------------------------------------------------------------ +%< NO. >< x axis , y axis >< atom >< bond >< hide_H > +% A1 ( 0 , 0 ) C 4 +% A2 ( 0.866 , -0.5 ) N 3 +% A3 ( 1.732 , 0 ) C 4 +% A4 ( 1.732 , 1 ) C 4 +% A5 ( 0.866 , 1.5 ) C 4 +% A6 ( 0 , 1 ) N 3 +% A7 ( 2.683 , -0.309 ) N 3 +% A8 ( 3.271 , 0.5 ) C 3 1 +% A9 ( 2.683 , 1.309 ) N 3 +% A10 ( 0.866 , -1.383 ) C 1 3 +% A11 ( -0.788 , 1.455 ) C 1 3 +% A12 ( 2.959 , 2.159 ) C 1 3 +% A13 ( -0.788 , -0.455 ) O 2 +% A14 ( 0.866 , 2.383 ) O 2 +%------------------------------------------------------------------ +%< NO. >< bond (sdt)><angle + ( +- )><length ( pt )> +% B1 1 -> 2 ( 1) 330 ( -30) 1 ( 9.24) +% B2 2 -> 3 ( 1) 30 ( 30) 1 ( 9.24) +% B3 3 -> 4 ( 2) 90 ( 90) 1 ( 9.24) +% B4 4 -> 5 ( 1) 150 ( 150) 1 ( 9.24) +% B5 5 -> 6 ( 1) 210 ( -150) 1 ( 9.24) +% B6 6 -> 1 ( 1) 270 ( -90) 1 ( 9.24) +% B7 3 -> 7 ( 1) 342 ( -18) 1 ( 9.24) +% B8 7 -> 8 ( 2) 54 ( 54) 1 ( 9.24) +% B9 8 -> 9 ( 1) 126 ( 126) 1 ( 9.24) +% B10 9 -> 4 ( 1) 198 ( -162) 0.66 ( 6.1) +% B11 2 -> 10 ( 1) 270 ( -90) 0.66 ( 6.1) +% B12 6 -> 11 ( 1) 150 ( 150) 0.66 ( 6.1) +% B13 9 -> 12 ( 1) 72 ( 72) 0.66 ( 6.1) +% B14 1 -> 13 ( 2) 210 ( -150) 0.66 ( 6.1) +% B15 5 -> 14 ( 2) 90 ( 90) 0.66 ( 6.1) +%------------------------------------------------------------------ % C ( 12.0107) * 8 = 96.08557 % H ( 1.00793) * 10 = 10.07935 % N ( 14.0067) * 4 = 56.0268 % O ( 15.9994) * 2 = 31.99881 % Weight Calc: 194.19052 / Input: 194.19 / weight gap= 0.00052 % Fomula Calc: C8H10N4O2 / Input: C8H10N4O2 / MACTCH -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%================================================================== \end{verbatim}% \newpage %------------------------------------------------------------------------ |