!--------------------------------------------------------------------------- ! ! Control file for generating the three panel distribution plot of a dataset ! from results of running the program ACIR on ! - SPFIT fit reformatted with PIFORM ! - using for the plot only infrared data ! - assuming the vibrational transition is v=1<-0 ! ! ! ACIR should be run on absolute obs-calc, no exclusions ! ! Primary customisation options are identified by an "Edit..." header, ! usually it is just necessary to modify the values of maxj and maxk ! ! ! Zbigniew Kisiel, version 13.04.2020 !--------------------------------------------------------------------------- ! size 29.5 21 set lwidth 0.025 set join round horsiz=11. horsp=0.3 versiz=16 horpos=1.5 verpos=3 !------------------------------------------------------------------------------- ! Edit marker properties as necessary !------------------------------------------------------------------------------- ! ! rcol$ - xolour for plotting R-types ! qcol$ - colour for plotting Q-types ! pcol$ - colour for plotting P-types ! ecol$ - colour for plotting all transition types with o-c>3*sigma ! ! mmmm - basic marker size ! llll - marker linewidth ! !------------------------------------------------------------------------------- ecol$="red" rcol$="black" qcol$="black" pcol$="black" ecolvv$="magenta" ! unfcol$="magenta" unfcol$="grey20" mmmm=0.15 ! mmmm=0.05 llll=0.05 !------------------------------------------------------------------------------- ! RGB definition of colour (but works only for Gle4) !------------------------------------------------------------------------------- ! ! pcol$="cvtrgb(255/255,0/255,255/255)" !------------------------------------------------------------------------------- ! Alternative to the internal 'cross' marker - this one ! keeps constant linewidth consistent with that of the circle marker ! and follows the same scaling law as the circles !------------------------------------------------------------------------------- sub forzcr size mdata set cap round set lwidth llll sizem=0.5*size rmove -0.5*sizem 0.5*sizem rline 1.0*sizem -1.0*sizem rmove -1.0*sizem 0.0*sizem rline 1.0*sizem 1.0*sizem end sub define marker zcross forzcr !------------------------------------------------------------------------------- ! Edit the quantum number range below as necessary !------------------------------------------------------------------------------- maxj=85 mink=-0.5 maxk=32.0 !------------------------------------------------------------------------------- ! Edit the major and minor ticks as necessary !------------------------------------------------------------------------------- xbtick=10 xstick=1 ybtick=10 ystick=10 !------------------------------------------------------------------------------- ! Automatic echo of the .RES file name read from ACIR.OUT file !------------------------------------------------------------------------------- fopen "acir.out" f1 read for i = 1 to 3 fgetline f1 descr$ next i fclose f1 fnam$=right$(descr$,len(descr$)-5) j=0 for i = 1 to len(fnam$) if seg$(fnam$,i,i) = "_" then a$=a$+"\"+seg$(fnam$,i,i) else a$=a$+seg$(fnam$,i,i) end if next i set hei 0.5 amove 3.2 1.5 write "Data from: " a$ amove 22. 19.3 write time$() date$() set alabelscale 1. !/////////////////////////////////////////////////////////////////////////////// ! Plot of R-types !/////////////////////////////////////////////////////////////////////////////// amove horpos verpos begin graph nobox size horsiz versiz xaxis min mink max maxk dticks xbtick dsubticks xstick lwidth 0.04 xticks length 0.3 xsubticks length 0.15 xlabels hei 0.6 font texcmr xtitle "\it K_a^{\prime\prime}" dist 0.5 hei 0.9 yaxis min 0.0 max maxj dticks ybtick dsubticks ystick lwidth 0.04 yticks length 0.3 ysubticks length 0.15 ylabels hei 0.6 font texcmr ytitle "\it J^{\,\prime\prime}" dist 0.5 hei 0.9 data acir_1_10unf.out d21=c6,c5 data acir_2_10unf.out d22=c6,c5 data acir_3_10unf.out d23=c6,c5 data acir_4_10unf.out d24=c6,c5 data acir_5_10unf.out d25=c6,c5 data acir_6_10unf.out d26=c6,c5 data acir_7_10unf.out d27=c6,c5 d27 marker wcircle msize 14*mmmm color unfcol$ lwidth llll d26 marker wcircle msize 13*mmmm color unfcol$ lwidth llll d25 marker wcircle msize 12*mmmm color unfcol$ lwidth llll d24 marker wcircle msize 11*mmmm color unfcol$ lwidth llll d23 marker wcircle msize 10*mmmm color unfcol$ lwidth llll d22 marker wcircle msize 9*mmmm color unfcol$ lwidth llll d21 marker wcircle msize 8*mmmm color unfcol$ lwidth llll data acir_1_10.out d1=c6,c5 data acir_2_10.out d2=c6,c5 data acir_3_10.out d3=c6,c5 data acir_4_10.out d4=c6,c5 data acir_5_10.out d5=c6,c5 data acir_6_10.out d6=c6,c5 data acir_7_10.out d7=c6,c5 d7 marker wcircle msize 7*mmmm color ecol$ lwidth llll d6 marker wcircle msize 6*mmmm color ecol$ lwidth llll d5 marker wcircle msize 5*mmmm color ecol$ lwidth llll d4 marker wcircle msize 4*mmmm color ecol$ lwidth llll d3 marker wcircle msize 3*mmmm color rcol$ lwidth llll d2 marker wcircle msize 2*mmmm color rcol$ lwidth llll d1 marker wcircle msize 1*mmmm color rcol$ lwidth llll ! ! pure rotation in IR ! data acir_1_11.out d41=c6,c5 data acir_2_11.out d42=c6,c5 data acir_3_11.out d43=c6,c5 data acir_4_11.out d44=c6,c5 data acir_5_11.out d45=c6,c5 data acir_6_11.out d46=c6,c5 data acir_7_11.out d47=c6,c5 let d51 = x+0.3, d41 let d52 = x+0.3, d42 let d53 = x+0.3, d43 let d54 = x+0.3, d44 let d55 = x+0.3, d45 let d56 = x+0.3, d46 let d57 = x+0.3, d47 d51 marker wcircle msize 1*mmmm color blue lwidth llll d52 marker wcircle msize 1*mmmm color blue lwidth llll d53 marker wcircle msize 1*mmmm color blue lwidth llll d54 marker wcircle msize 1*mmmm color blue lwidth llll d55 marker wcircle msize 1*mmmm color blue lwidth llll d56 marker wcircle msize 1*mmmm color blue lwidth llll d57 marker wcircle msize 1*mmmm color blue lwidth llll let d11 = x from 0 to 300 step 1 d11 lstyle 1 color grey10 lwidth 0.07 end graph !/////////////////////////////////////////////////////////////////////////////// ! Plot Q-types !/////////////////////////////////////////////////////////////////////////////// maxkpq=maxk kratio=maxkpq/maxk*0.90 amove horpos+0.7*horsiz+horsp verpos begin graph nobox size horsiz versiz xaxis min mink max maxkpq dticks xbtick dsubticks xstick lwidth 0.04 xticks length 0.3 xsubticks length 0.15 xlabels hei 0.6 font texcmr xtitle "\it K_a^{\prime\prime}" dist 0.5 hei 0.9 yaxis min 0.0 max maxj dticks ybtick dsubticks ystick lwidth 0.04 yticks length 0.3 ysubticks length 0.15 ylabels off y2labels hei 0.6 font texcmr off ! ytitle "\it J^{\,\prime\prime}" dist 0.5 hei 0.9 data acir_1q_10unf.out d21=c6,c5 data acir_2q_10unf.out d22=c6,c5 data acir_3q_10unf.out d23=c6,c5 data acir_4q_10unf.out d24=c6,c5 data acir_5q_10unf.out d25=c6,c5 data acir_6q_10unf.out d26=c6,c5 data acir_7q_10unf.out d27=c6,c5 d27 marker wcircle msize 14*mmmm color unfcol$ lwidth llll d26 marker wcircle msize 13*mmmm color unfcol$ lwidth llll d25 marker wcircle msize 12*mmmm color unfcol$ lwidth llll d24 marker wcircle msize 11*mmmm color unfcol$ lwidth llll d23 marker wcircle msize 10*mmmm color unfcol$ lwidth llll d22 marker wcircle msize 9*mmmm color unfcol$ lwidth llll d21 marker wcircle msize 8*mmmm color unfcol$ lwidth llll data acir_1q_10.out d1=c6,c5 data acir_2q_10.out d2=c6,c5 data acir_3q_10.out d3=c6,c5 data acir_4q_10.out d4=c6,c5 data acir_5q_10.out d5=c6,c5 data acir_6q_10.out d6=c6,c5 data acir_7q_10.out d7=c6,c5 d7 marker wcircle msize 7*mmmm color ecol$ lwidth llll d6 marker wcircle msize 6*mmmm color ecol$ lwidth llll d5 marker wcircle msize 5*mmmm color ecol$ lwidth llll d4 marker wcircle msize 4*mmmm color ecol$ lwidth llll d3 marker wcircle msize 3*mmmm color qcol$ lwidth llll d2 marker wcircle msize 2*mmmm color qcol$ lwidth llll d1 marker wcircle msize 1*mmmm color qcol$ lwidth llll ! ! pure rotation in IR ! data acir_1q_11.out d41=c6,c5 data acir_2q_11.out d42=c6,c5 data acir_3q_11.out d43=c6,c5 data acir_4q_11.out d44=c6,c5 data acir_5q_11.out d45=c6,c5 data acir_6q_11.out d46=c6,c5 data acir_7q_11.out d47=c6,c5 let d51 = x+0.3, d41 let d52 = x+0.3, d42 let d53 = x+0.3, d43 let d54 = x+0.3, d44 let d55 = x+0.3, d45 let d56 = x+0.3, d46 let d57 = x+0.3, d47 d51 marker wcircle msize 1*mmmm color blue lwidth llll d52 marker wcircle msize 1*mmmm color blue lwidth llll d53 marker wcircle msize 1*mmmm color blue lwidth llll d54 marker wcircle msize 1*mmmm color blue lwidth llll d55 marker wcircle msize 1*mmmm color blue lwidth llll d56 marker wcircle msize 1*mmmm color blue lwidth llll d57 marker wcircle msize 1*mmmm color blue lwidth llll let d11 = x from 0 to 300 step 1 d11 lstyle 1 color grey10 lwidth 0.07 end graph !/////////////////////////////////////////////////////////////////////////////// ! Plot P-types !/////////////////////////////////////////////////////////////////////////////// maxkpq=maxk kratio=maxkpq/maxk*0.7 amove horpos+2*0.7*horsiz+2*horsp verpos begin graph nobox size horsiz versiz xaxis min mink max maxkpq dticks xbtick dsubticks xstick lwidth 0.04 xticks length 0.3 xsubticks length 0.15 xlabels hei 0.6 font texcmr xtitle "\it K_a^{\prime\prime}" dist 0.5 hei 0.9 yaxis min 0.0 max maxj dticks ybtick dsubticks ystick lwidth 0.04 yticks length 0.3 ysubticks length 0.15 ylabels off y2labels hei 0.6 font texcmr on ! ytitle "\it J^{\,\prime\prime}" dist 0.5 hei 0.9 data acir_1p_10unf.out d21=c6,c5 data acir_2p_10unf.out d22=c6,c5 data acir_3p_10unf.out d23=c6,c5 data acir_4p_10unf.out d24=c6,c5 data acir_5p_10unf.out d25=c6,c5 data acir_6p_10unf.out d26=c6,c5 data acir_7p_10unf.out d27=c6,c5 d27 marker wcircle msize 14*mmmm color unfcol$ lwidth llll d26 marker wcircle msize 13*mmmm color unfcol$ lwidth llll d25 marker wcircle msize 12*mmmm color unfcol$ lwidth llll d24 marker wcircle msize 11*mmmm color unfcol$ lwidth llll d23 marker wcircle msize 10*mmmm color unfcol$ lwidth llll d22 marker wcircle msize 9*mmmm color unfcol$ lwidth llll d21 marker wcircle msize 8*mmmm color unfcol$ lwidth llll data acir_1p_10.out d1=c6,c5 data acir_2p_10.out d2=c6,c5 data acir_3p_10.out d3=c6,c5 data acir_4p_10.out d4=c6,c5 data acir_5p_10.out d5=c6,c5 data acir_6p_10.out d6=c6,c5 data acir_7p_10.out d7=c6,c5 d7 marker wcircle msize 7*mmmm color ecol$ lwidth llll d6 marker wcircle msize 6*mmmm color ecol$ lwidth llll d5 marker wcircle msize 5*mmmm color ecol$ lwidth llll d4 marker wcircle msize 4*mmmm color ecol$ lwidth llll d3 marker wcircle msize 3*mmmm color pcol$ lwidth llll d2 marker wcircle msize 2*mmmm color pcol$ lwidth llll d1 marker wcircle msize 1*mmmm color pcol$ lwidth llll ! ! pure rotation in IR ! data acir_1p_11.out d41=c6,c5 data acir_2p_11.out d42=c6,c5 data acir_3p_11.out d43=c6,c5 data acir_4p_11.out d44=c6,c5 data acir_5p_11.out d45=c6,c5 data acir_6p_11.out d46=c6,c5 data acir_7p_11.out d47=c6,c5 let d51 = x+0.3, d41 let d52 = x+0.3, d42 let d53 = x+0.3, d43 let d54 = x+0.3, d44 let d55 = x+0.3, d45 let d56 = x+0.3, d46 let d57 = x+0.3, d47 d51 marker wcircle msize 1*mmmm color blue lwidth llll d52 marker wcircle msize 1*mmmm color blue lwidth llll d53 marker wcircle msize 1*mmmm color blue lwidth llll d54 marker wcircle msize 1*mmmm color blue lwidth llll d55 marker wcircle msize 1*mmmm color blue lwidth llll d56 marker wcircle msize 1*mmmm color blue lwidth llll d57 marker wcircle msize 1*mmmm color blue lwidth llll let d11 = x from 0 to 300 step 1 d11 lstyle 1 color grey10 lwidth 0.07 end graph ! !--------------------------------------------------------------------------- set just bl set hei 0.8 amove 4. 19.5 text Acrylonitrile, {\setfont{texcmmi} v}_{11} = 1 \leftarrow 0 set color blue amove 7.13649 18.5814 text and {\setfont{texcmmi} v}_{11} = 1 \leftarrow 1 set color black set hei 0.5 amove 3.10237 16.8781 text Distribution plot of IR (obs.-calc.)/0.0001 values with symbol size proportional to their magnitude. !--------------------------------------------------------------------------- set hei 1.0 set just bl amove 3.88281 15.4749 text \it R- set just bl amove 12.2594 15.2047 text \it Q- set just bl amove 19.9605 15.502 text \it P- !------------------------------------------------------------------------------- !-------------------------------------------------------------------------------