diff options
Diffstat (limited to 'Master/texmf-dist/tex/latex')
| -rw-r--r-- | Master/texmf-dist/tex/latex/modiagram/modiagram.sty | 87 |
1 files changed, 57 insertions, 30 deletions
diff --git a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty index 4712b6e7e81..c4cc34e7c7c 100644 --- a/Master/texmf-dist/tex/latex/modiagram/modiagram.sty +++ b/Master/texmf-dist/tex/latex/modiagram/modiagram.sty @@ -28,12 +28,12 @@ % This work consists of the files modiagram.sty, modiagram_en.tex, % README and the derived file modiagram_en.pdf. % -------------------------------------------------------------------------- -\RequirePackage{ expl3 , xparse , l3keys2e , tikz , textgreek } +\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek } \usetikzlibrary{calc,arrows} \ProvidesExplPackage {modiagram} - {2013/04/28} - {0.2c} + {2014/05/12} + {0.2d} {easy creation of molecular orbital diagrams} % -------------------------------------------------------------------------- @@ -203,11 +203,9 @@ % position the spin-up/spin-down el: \cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2 { - \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 } - \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } < { 0 } + \fp_compare:nNnT { #2 } < { 0 } { \msg_error:nn { MOdiagram } { electron-placement } } - \fp_abs:N \l__MOdiagram_tmpa_fp - \fp_compare:nNnT { \l__MOdiagram_tmpa_fp } > { 1 } + \fp_compare:nNnT { abs( #2 ) } > { 1 } { \msg_error:nn { MOdiagram } { electron-placement } } \bool_if:nTF { #1 } { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } } @@ -1593,7 +1591,8 @@ \IfNoValueTF { #1 } { \int_gincr:N \g__MOdiagram_AO_name_int - \tl_set:Nn \l__MOdiagram_AO_name_tl { AO \int_use:N \g__MOdiagram_AO_name_int } + \tl_set:Nn \l__MOdiagram_AO_name_tl + { AO \int_use:N \g__MOdiagram_AO_name_int } } { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } } \IfNoValueF { #4 } @@ -1616,12 +1615,20 @@ \l__MOdiagram_AO_dim ) { - \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_x_up_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_x_up_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl } } - \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_x_down_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_x_down_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl } @@ -1645,12 +1652,20 @@ \l__MOdiagram_AO_dim ) { - \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_y_up_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_y_up_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl } } - \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_y_down_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_y_down_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl } @@ -1659,6 +1674,7 @@ { \tl_use:N \l__MOdiagram_AO_py_electron_tl } { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl } } ; + % `o' expansion doesn't seem to make sense here: \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y } \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 } ( \tl_use:N \l__MOdiagram_AO_name_tl z ) @@ -1668,12 +1684,20 @@ \l__MOdiagram_AO_dim ) { - \bool_if:nT { \l__MOdiagram_AO_up_electron_bool || \l__MOdiagram_AO_z_up_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_up_electron_bool || + \l__MOdiagram_AO_z_up_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 0 } { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl } } - \bool_if:nT { \l__MOdiagram_AO_down_electron_bool || \l__MOdiagram_AO_z_down_electron_bool } + \bool_if:nT + { + \l__MOdiagram_AO_down_electron_bool || + \l__MOdiagram_AO_z_down_electron_bool + } { \__MOdiagram_AO_place_electron:nx { 1 } { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl } @@ -1682,7 +1706,8 @@ { \tl_use:N \l__MOdiagram_AO_pz_electron_tl } { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl } } ; - \__MOdiagram_AO_get_orbital_z_label:o { \tl_use:N \l__MOdiagram_AO_name_tl z } + \__MOdiagram_AO_get_orbital_z_label:o + { \tl_use:N \l__MOdiagram_AO_name_tl z } } \group_end: } @@ -1806,16 +1831,16 @@ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { 2p$@z$ } \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\textsigma$@s$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\textsigma$^*@s$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\textsigma$@s$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\textsigma$^*@s$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\textsigma$@x$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\textsigma$^*@x$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\textpi$@y$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\textpi$^*@y$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\textpi$@z$ } - \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\textpi$^*@z$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\chemsigma$@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\chemsigma$^*@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\chemsigma$@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\chemsigma$^*@s$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\chemsigma$@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\chempi$@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\chempi$^*@y$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\chempi$@z$ } + \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\chempi$^*@z$ } } } \char_set_catcode_letter:N \@ @@ -2051,7 +2076,8 @@ \cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f } \tex_endinput:D -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +% --------------------------------------------------------------------------- % Version history 2011/09/25 version 0.1 - first upload to CTAN 2011/10/27 version 0.2 - \atom, \molecule, \AO, \EnergyAxis only defined within @@ -2064,12 +2090,13 @@ Version history - default node names for the arbitrary AOs - horizontal shift of electrons possible - customization of atom- and molecule names possible -2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command +2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command +2014/05/12 version 0.2d - fix: adapt to deprecated expl3 command + - change dependency from `textgreek' to `chemgreek' -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% TODO +TODO - 3s, 3p , 3sMO , 3pMO , 4s , sp3 - energy axis: ticks? at orbital heights? - electron configuration - localisation for the energy axis title using the translator package -- Default-Einheit (bislang cm) ändern können?
\ No newline at end of file +- Default-Einheit (bislang cm) ändern können? |