Rev 17083 | Go to most recent revision | Details | Compare with Previous | Last modification | View Log | RSS feed
Rev | Author | Line No. | Line |
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20 | reyssat | 1 | !if $wims_read_parm!=slib_header |
13593 | bpr | 2 | !goto proc |
20 | reyssat | 3 | !endif |
4158 | bpr | 4 | |
4351 | bpr | 5 | slib_author=Bernadette, Perrin-Riou |
14219 | bpr | 6 | slib_title=3Dviewer |
4158 | bpr | 7 | |
17081 | bpr | 8 | slib_example=j87_augmented_sphenocorona,bondcolor=red id=1 show=[,AA,FF]\ |
16944 | bpr | 9 | rhombicosidodecahedron,label=false scale=1 height=400 width=400 bgcolor=blue id=2\ |
16996 | bpr | 10 | cube,label=false scale=0.8 height=300 width=300 id=3 show=[,AA,FF]\ |
17079 | bpr | 11 | [14,6;-1.00,-1.00,-1;1.00,-1.00,-1;1.00,1.00,-1;-1.00,1.00,-1;-1.00,-1.00,1.00;1.00,-1.00,1.00;-1.00,1.00,-1.00;-1.00,1.00,1.00;1.00,1.00,-1.00;1.00,1.00,1.00;-1.00,-1.00,1.00;1.00,-1.00,1.00;1.00,-1.00,1.00;1.00,1.00,1.00;4,10,7,9,11;4,6,8,9,7;4,0,6,7,4;4,2,1,12,13;4,1,0,4,5;4,0,1,2,3],bondcolor=red scale=0.8 height=500 width=500 show=[,AA,FF]\ |
12 | [14,6;-1.00,-1.00,-1;1.00,-1.00,-1;1.00,1.00,-1;-1.00,1.00,-1;-1.00,-3.00,-1.00;1.00,-3.00,-1.00;-3.00,-1.00,-1.00;-3.00,-3.00,-1.00;-5.00,-1.00,-1.00;-5.00,-3.00,-1.00;-3.00,-5.00,-1.00;-5.00,-5.00,-1.00;3.00,-1.00,-1.00;3.00,1.00,-1.00;4,10,7,9,11;4,6,8,9,7;4,0,6,7,4;4,2,1,12,13;4,1,0,4,5;4,0,1,2,3],bondcolor=blue scale=0.8 height=500 width=500 show=[,AA,FF]\ |
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16996 | bpr | 13 | [14,6;-1.00,-1.00,-1;1.00,-1.00,-1;1.00,1.00,-1;-1.00,1.00,-1;-1.00,-2.41,0.414;1.00,-2.41,0.414;-2.41,3.25E-19,-2.17E-19;-2.41,-1.41,1.41;-2.41,1.41,1.41;-2.41,0.E-18,2.83;-1.00,-2.41,2.41;-1.00,-1.00,3.83;2.41,-1.00,0.414;2.41,1.00,0.414;4,10,7,9,11;4,6,8,9,7;4,0,6,7,4;4,2,1,12,13;4,1,0,4,5;4,0,1,2,3],scale=0.8 height=500 width=500 show=[,AA,FF]\ |
14 | [14,6;-1.00,-1.00,-1;1.00,-1.00,-1;1.00,1.00,-1;-1.00,1.00,-1;-1.00,-1.62,0.902;1.00,-1.62,0.902;-1.62,0.809,-0.412;-1.62,0.191,1.49;4.34E-19,1.93,-0.0489;4.34E-19,1.31,1.85;-0.500,-1.46,1.60;1.12,-0.345,1.97;1.62,-1.00,0.902;1.62,1.00,0.902;4,10,7,9,11;4,6,8,9,7;4,0,6,7,4;4,2,1,12,13;4,1,0,4,5;4,0,1,2,3],scale=0.8 height=500 width=500 show=[SS,AA,FF]\ |
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17081 | bpr | 15 | [[3,1;1,0,0;0,1,0;0,0,1],[3,1;1,0,0;0,1,0;0,0,2],[3,1;1,0,0;0,1,0;0,0,3];3,0,1,2],bondcolor=red scale=0.8 height=500 width=500 show=[,AA,FF] id=tr animstep=3\ |
17526 | bpr | 16 | [[3,1;1,0,0;0,1,0;0,0,1;3,0,1,2],[3,1;1,0,0;0,1,0;0,0,2;3,0,1,2],[3,1;1,0,0;0,1,0;0,0,3;3,0,1,2]],bondcolor=red scale=0.8 height=500 width=500 show=[,AA,FF] id=ts animstep=3 |
16944 | bpr | 17 | |
20 | reyssat | 18 | !exit |
19 | |||
20 | :proc |
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17083 | bpr | 21 | !reset slib_option slib_scriptanim slib_format slib_animstep facecolor bondcolor atomcolor |
17079 | bpr | 22 | slib_data =!item 1 of $wims_read_parm |
23 | |||
16944 | bpr | 24 | slib_data=!declosing $slib_data |
14219 | bpr | 25 | slib_option= !item -1 of $wims_read_parm |
20 | reyssat | 26 | |
17079 | bpr | 27 | !for slib_a in animstep label,scale,box,bonds,bgcolor,bondcolor,atomcolor,facecolor,format,width,height,id, show |
14219 | bpr | 28 | !reset slib_$slib_a |
20 | reyssat | 29 | slib_$slib_a=!getopt $slib_a in $slib_option |
30 | !next slib_a |
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17079 | bpr | 31 | !default slib_animstep=1 |
20 | reyssat | 32 | !default slib_label=false |
14219 | bpr | 33 | !default slib_bgcolor=white |
34 | !default slib_bondcolor=yellow |
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20 | reyssat | 35 | !default slib_box=true |
36 | !default slib_bonds=true |
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37 | !default slib_scale=0.8 |
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17002 | bpr | 38 | !default slib_width=400 |
39 | !default slib_height=400 |
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14219 | bpr | 40 | !default slib_id=!randint 1000,3000 |
20 | reyssat | 41 | slib_out= |
42 | slib_cnt_word=!wordcnt $slib_data |
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16944 | bpr | 43 | slib_cnt_item=!itemcnt $slib_data |
44 | !if $slib_cnt_word=1 and $slib_cnt_item=1 |
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20 | reyssat | 45 | slib_data=!record 0 of data/polyedre_off/$slib_data.off |
46 | slib_format=off |
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14219 | bpr | 47 | slib_atomes=$slib_data |
16944 | bpr | 48 | slib_atomes=!translate ; to $\ |
49 | $ in $slib_atomes |
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20 | reyssat | 50 | !else |
17079 | bpr | 51 | !if $slib_animstep>1 |
52 | slib_atomes=$(slib_data[1;]) |
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53 | !for slib_k=1 to $slib_animstep |
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54 | !set slib_atomes$slib_k=!item $slib_k of $slib_atomes |
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55 | !set slib_atomes$slib_k=!declosing $(slib_atomes$slib_k) |
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56 | !set slib_atomes$slib_k=!replace internal , by $ $ in $(slib_atomes$slib_k) |
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57 | !set slib_atomes$slib_k=!translate ; to $\ |
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58 | $ in $(slib_atomes$slib_k) |
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59 | !set slib_atomes$slib_k=!translate $ $ to $\ |
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60 | $ in $(slib_atomes$slib_k) |
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61 | !next |
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62 | !set slib_faces=$(slib_data[2..-1;]) |
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17526 | bpr | 63 | !set slib_tmp=!declosing $slib_faces |
64 | !for slib_k=1 to $slib_animstep |
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65 | !if $slib_tmp=$slib_faces |
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66 | !set slib_faces$slib_k=$(slib_faces) |
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67 | !else |
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68 | !set slib_faces$slib_k=$(slib_tmp[$slib_k;]) |
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69 | !endif |
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70 | !set slib_faces$slib_k=!replace internal , by $ $ in $(slib_faces$slib_k) |
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71 | !set slib_faces$slib_k=!translate $ $ to $\ |
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72 | $ in $(slib_faces$slib_k) |
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73 | !next |
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17079 | bpr | 74 | !else |
75 | slib_data=!replace internal , by $ $ in $slib_data |
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76 | slib_atomes=!translate $ $ to $\ |
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77 | $ in $slib_data |
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78 | !endif |
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20 | reyssat | 79 | !endif |
80 | |||
16996 | bpr | 81 | !default slib_show=,AA, |
16944 | bpr | 82 | !!careful confusion with slib_width in off2jmol |
83 | !set slib_width_v=$(slib_width) |
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84 | !set slib_height_v=$(slib_height) |
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17079 | bpr | 85 | !!! FIXME: séparer en deux les deux générations de fichiers. |
86 | !if $slib_animstep=1 |
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87 | !readproc slib/geo3D/off2jmol $slib_atomes,[$slib_show],[ ,$slib_bondcolor,],[0.01,0.01],url distance |
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88 | !readproc slib/chemistry/jmolshow $(slib_out[2]),$slib_height_v,$slib_width_v,$slib_bgcolor,script "$(slib_out[1])"; zoom 130,$(slib_id) |
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89 | !else |
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90 | !set slib_spt=yes |
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91 | !for slib_k=1 to $slib_animstep |
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92 | !set slib_dat=$(slib_atomes$slib_k)\ |
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17526 | bpr | 93 | $(slib_faces$slib_k) |
94 | !readproc slib/geo3D/off2jmol [$slib_dat],[$slib_show],[ ,$slib_bondcolor,],[0.01,0.01],url distance id=$(slib_id)_$slib_k spt=$slib_spt |
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95 | !set slib_filespt$slib_k=$(slib_out[1]) |
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96 | !set slib_scriptanim=!append item ['load $(slib_out[2]);load $(slib_filespt$slib_k)', "$[$slib_k-1]"]\ |
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17079 | bpr | 97 | to $slib_scriptanim |
98 | !next |
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99 | !set slib_scriptanim=<script>Jmol.jmolRadioGroup(XXXXX,[$slib_scriptanim])</script> |
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100 | !readproc slib/chemistry/jmolshow $(slib_out[2]),$slib_height_v,$slib_width_v,$slib_bgcolor,script "$(slib_out[1])"; zoom 130,$(slib_id) |
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101 | !endif |
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17002 | bpr | 102 | $slib_out |