| 1 | c=============================================================================== | 
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| 2 | c     COLETTE - LOQ data analysis development program - R.Osborn  Nov. 1985 | 
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| 3 | c | 
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| 4 | c     Produce data in the Special form in workspace i_graph for subsequent | 
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| 5 | c     plotting | 
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| 6 | c | 
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| 7 | integer*4 function get_special (n) | 
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| 8 |  | 
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| 9 | external cli$_absent | 
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| 10 | character*80 text | 
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| 11 | integer*4 option, type_of_plot, subtract_wkspc | 
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| 12 | logical*1 first_time /.TRUE./, hist | 
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| 13 |  | 
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| 14 | include 'COLETTE_SOURCES:COMSMG.INC' | 
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| 15 | include 'COLETTE_COMLOQ:' | 
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| 16 | COMMON/DSPECIAL/SP_E,SP_F,SP_G,SP_H,SP_CX, | 
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| 17 | >                SP_A,SP_B,SP_C,SP_D,SP_CY | 
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| 18 | data SP_E,SP_F,SP_G,SP_H,SP_CX/0.,0.,1.,0.,1./, | 
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| 19 | >     SP_A,SP_B,SP_C,SP_D,SP_CY/0.,0.,4.,1.,1./ | 
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| 20 | c | 
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| 21 | c==== RKH 29/10/92 | 
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| 22 | C==== pull in something to tell whether we are in POINT mode or not ! | 
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| 23 | c==== will program this for all basic plotting options - should not | 
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| 24 | c==== be relevant for histogram mode ! | 
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| 25 | c==== note COLETTE generates binned data with histogram x boundaries, | 
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| 26 | c==== but these do not behave as proper histograms as the Y values are strictly | 
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| 27 | c==== funtions NOT histograms ! | 
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| 28 | c==== on writing out to file we take mid-points, so OLD'ed data really are | 
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| 29 | C==== point mode !  OLD by default takes mid-points again to generate more | 
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| 30 | C==== histogram x bins, this is OK for dq=constant, but not for log or | 
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| 31 | c==== irregular bins.  Hence you can use OLD/POINT, then TOG MODE in GENIE | 
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| 32 | c==== after which D/S ought mow to work properly. | 
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| 33 | c | 
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| 34 | c==== include 'OGENIE_SOURCES:GKSPLOT.CMN' | 
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| 35 | c==== this has equivalent of: | 
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| 36 | common/drtype/type_of_plot, hist | 
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| 37 |  | 
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| 38 | c=============================================================================== | 
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| 39 | c     Output help screen for special plots | 
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| 40 |  | 
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| 41 | if (first_time) then | 
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| 42 | status = smg$create_virtual_display (12, 70, vdid8, smg$m_border) | 
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| 43 | status = smg$put_chars | 
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| 44 | >   (vdid8, 'Option nos. of Special Plots of IvQ', 1, 4,, smg$m_underline) | 
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| 45 | status = smg$put_chars | 
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| 46 | >   (vdid8, '0: EXIT THIS MENU                          ', 2, 4) | 
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| 47 | status = smg$put_chars | 
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| 48 | >   (vdid8, '1: Guinier (spheres) - Ln(I)     v     Q**2', 3, 4) | 
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| 49 | status = smg$put_chars | 
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| 50 | >   (vdid8, '2: Guinier (rods)    - Ln(IQ)    v     Q**2', 4, 4) | 
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| 51 | status = smg$put_chars | 
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| 52 | >   (vdid8, '3: Guinier (sheets)  - Ln(IQ**2) v     Q**2', 5, 4) | 
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| 53 | status = smg$put_chars | 
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| 54 | >   (vdid8, '4: Zimm              - 1/I       v     Q**2', 6, 4) | 
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| 55 | status = smg$put_chars | 
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| 56 | >   (vdid8, '5: Kratky            - IQ**2     v        Q', 7, 4) | 
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| 57 | status = smg$put_chars | 
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| 58 | >   (vdid8, '6: Debye-Bueche      - 1/SqrtI   v     Q**2', 8, 4) | 
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| 59 | status = smg$put_chars | 
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| 60 | >   (vdid8, '7: Log - Log           Ln(I)     v    Ln(Q)', 9, 4) | 
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| 61 | status = smg$put_chars | 
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| 62 | >   (vdid8, '8: Porod               IQ**4     v        Q',10, 4) | 
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| 63 | status = smg$put_chars | 
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| 64 | >(vdid8,'9: General (Q**A)(I**B)xLn(Q**CxI**D) v similar',11, 4) | 
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| 65 | status = smg$put_chars | 
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| 66 | >(vdid8,'add 100 for true histogram;  91 re-uses last 9 ', 12, 4) | 
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| 67 | first_time = .FALSE. | 
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| 68 | end if | 
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| 69 |  | 
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| 70 | status = cli$get_value ('SPECIAL', text, len) | 
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| 71 |  | 
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| 72 | if (status .eq. %loc(cli$_absent)) then | 
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| 73 | status = smg$paste_virtual_display (vdid8, pbid, 7, 6) | 
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| 74 | call prompt ('Give option no ==>', text, len) | 
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| 75 | status = smg$unpaste_virtual_display (vdid8,pbid) | 
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| 76 | end if | 
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| 77 |  | 
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| 78 | if (len .eq. 0) then | 
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| 79 | get_special = status_not_ok | 
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| 80 | call replace_prompt | 
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| 81 | return | 
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| 82 | end if | 
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| 83 |  | 
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| 84 | read (text(1:len), '(i)', err=100) option | 
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| 85 | if (option.eq.0) then | 
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| 86 | get_special=status_not_ok | 
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| 87 | call replace_prompt | 
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| 88 | return | 
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| 89 | endif | 
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| 90 | c=============================================================================== | 
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| 91 | c     Subtract background level if required | 
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| 92 | *     Modified to allow background to be given in a workspace, SMK, 02-11-92 | 
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| 93 | *     Modified to allow background to be given as command line qualifier, SMK | 
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| 94 |  | 
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| 95 | status = cli$get_value ('BACKGROUND', text, len) | 
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| 96 | if (status .eq. %loc(cli$_absent)) then | 
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| 97 | call prompt ('Background level ==> ', text, len) | 
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| 98 | end if | 
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| 99 |  | 
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| 100 | subtract_wkspc=0 | 
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| 101 | *     IF NOTHING GIVEN THEN ASSUME BACKGROUND IS ZERO | 
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| 102 | if (len.eq.0) then | 
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| 103 | bkgd=0.0 | 
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| 104 | *     OTHERWISE, CHECK TO SEE IF BACKGROUND IS CONTAINED IN A WORKSPACE | 
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| 105 | else if (text(1:1).eq.'W') then | 
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| 106 | if (len.eq.1) goto 100 | 
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| 107 | read (text(2:len),fmt=*,err=100) j_graph | 
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| 108 | if ( (j_graph.le.0).or. | 
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| 109 | &   ((j_graph.ge.15.).and.(j_graph.le.24)).or. | 
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| 110 | &   ((j_graph.ge.61.).and.(j_graph.le.69)).or. | 
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| 111 | &   (j_graph.gt.used_streams) ) then | 
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| 112 | call error('ERROR:  That is a reserved workspace!') | 
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| 113 | goto 102 | 
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| 114 | end if | 
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| 115 | if (npt(j_graph).le.0) then | 
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| 116 | call error('ERROR:  That workspace is empty!') | 
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| 117 | goto 102 | 
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| 118 | end if | 
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| 119 | offset_j_graph=len_streams*(j_graph-1) | 
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| 120 | subtract_wkspc=1 | 
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| 121 | *     IF BACKGROUND VALUE GIVEN | 
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| 122 | else | 
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| 123 | read (text(1:len),fmt=*,err=100) bkgd | 
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| 124 | end if | 
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| 125 |  | 
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| 126 | npt(i_graph) = npt(n) | 
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| 127 | offset_i_graph = len_streams * (i_graph-1) | 
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| 128 | offset_n = len_streams * (n - 1) | 
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| 129 | n1=offset_i_graph+1 | 
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| 130 | n2=offset_i_graph+npt(i_graph) | 
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| 131 |  | 
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| 132 | c=============================================================================== | 
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| 133 | c     Perform workspace transformation according to option no. | 
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| 134 | c | 
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| 135 | c     I(Q) is a function, and we need to treat the data as if we had plotted | 
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| 136 | c     it on a graph as points ( i.e it is a ratio not a histogram) so: | 
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| 137 | c     1. determine the values of Q, the midpoints of the X bin boundaries. | 
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| 138 | c     2. transform Y and E to Y' = F(Y) and E' = E*(dF(Y)/dY). | 
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| 139 | c           this error calc. assumes the errors are uncorrelated, which is not | 
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| 140 | c           actually true    e.g. if F(Y)=Y**2   E'= 2.E.F(Y) | 
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| 141 | c                    wheras one usually takes    E'= SQRT(2).E.F(Y) | 
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| 142 | c     3. transform X to X' = f(X). | 
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| 143 | c     (do not multiply Y by dX !) | 
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| 144 | c | 
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| 145 | c      the rules for histograms are : | 
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| 146 | c     1. multiply Y and E by the Jacobian J(x,x') = dx/dx' which converts | 
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| 147 | c        the data from bins in x to bins in x'. | 
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| 148 | c     2. transform Y and E to Y' = F(Y) and E' = E*(dF(Y)/dY). | 
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| 149 | c     3. transform X to X' = f(X). | 
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| 150 | c     (do not multiply Y by dX !) | 
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| 151 | c | 
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| 152 | c      if(option.eq.4.or.option.eq.104.or.option.eq.6.or.option.eq.106)then | 
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| 153 | cc====  REVERSE the order of the data first | 
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| 154 | c      do i = 1,npt(n) | 
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| 155 | c         x(n2 + 2 - i) = x(offset_n + i) | 
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| 156 | c      y(n2 + 1 - i)=(y(offset_n+i) - bkgd) | 
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| 157 | c         e(n2 + 1 - i) = e(offset_n+i) | 
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| 158 | c      end do | 
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| 159 | c      x(offset_i_graph) = x(offset_n+npt(n)+1) | 
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| 160 | c      else | 
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| 161 |  | 
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| 162 | *       FIRST TAKE OFF THE BACKGROUND | 
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| 163 | if (subtract_wkspc.eq.0) then | 
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| 164 | *       FOR SINGLE VALUE | 
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| 165 | do i = 1,npt(n) | 
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| 166 | x(offset_i_graph+i)=x(offset_n+i) | 
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| 167 | y(offset_i_graph+i)=y(offset_n+i) - bkgd | 
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| 168 | e(offset_i_graph+i)=e(offset_n+i) | 
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| 169 | end do | 
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| 170 | x(offset_i_graph+npt(n)+1) = x(offset_n+npt(n)+1) | 
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| 171 | else if (subtract_wkspc.eq.1) then | 
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| 172 | *       FOR BACKGROUND IN WORKSPACE | 
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| 173 | if (npt(n).ne.npt(j_graph)) then | 
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| 174 | call error('ERROR:  Data & Background workspaces have | 
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| 175 | & different numbers of points.  Rebin. ') | 
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| 176 | goto 102 | 
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| 177 | end if | 
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| 178 | do i = 1,npt(n) | 
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| 179 | if (x(offset_n+i).ne.x(offset_j_graph+i)) then | 
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| 180 | call error('ERROR:  Data & Background workspaces have | 
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| 181 | & different X scales.  Rebin.           ') | 
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| 182 | goto 102 | 
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| 183 | end if | 
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| 184 | x(offset_i_graph+i)=x(offset_n+i) | 
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| 185 | y(offset_i_graph+i)=y(offset_n+i) - y(offset_j_graph+i) | 
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| 186 | e(offset_i_graph+i)=e(offset_n+i) | 
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| 187 | end do | 
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| 188 | x(offset_i_graph+npt(n)+1) = x(offset_n+npt(n)+1) | 
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| 189 | end if | 
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| 190 |  | 
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| 191 | c      end if | 
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| 192 | c | 
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| 193 | c==== Guinier Plot    ln(I) vs Q**2 | 
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| 194 | if ( option .eq. 1 ) then | 
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| 195 | do i = n1,n2 | 
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| 196 | if (y(i) .gt. 0.0) then | 
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| 197 | e(i) = e(i)/y(i) | 
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| 198 | y(i) = log( y(i)) | 
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| 199 | else | 
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| 200 | y(i) = 0.0 | 
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| 201 | e(i) = 0.0 | 
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| 202 | end if | 
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| 203 | x(i) = x(i)**2 | 
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| 204 | end do | 
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| 205 | x(n2+1)=x(n2+1)**2 | 
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| 206 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
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| 207 | ycaption(i_graph) = 'log\de\u(I)' | 
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| 208 |  | 
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| 209 | c==== Guinier Plot (rods)  ln(IQ) vs Q**2 | 
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| 210 |  | 
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| 211 | else if (option .eq. 2) then | 
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| 212 | c | 
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| 213 | do i=n1,n2 | 
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| 214 | if (y(i) .gt. 0.0) then | 
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| 215 |  | 
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| 216 | if(hist)then | 
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| 217 | Q    = (x(i)+x(i+1))*0.5 | 
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| 218 | else | 
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| 219 | Q = x(i) | 
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| 220 | end if | 
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| 221 |  | 
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| 222 | e(i) = e(i)/y(i) | 
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| 223 | y(i) = log( y(i)*Q) | 
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| 224 | else | 
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| 225 | y(i) = 0.0 | 
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| 226 | e(i) = 0.0 | 
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| 227 | end if | 
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| 228 | x(i) = x(i)**2 | 
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| 229 | end do | 
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| 230 | x(n2+1)=x(n2+1)**2 | 
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| 231 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
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| 232 | ycaption(i_graph) = 'log\de\u(IQ)' | 
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| 233 |  | 
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| 234 | c==== Guinier Plot (sheets)  ln(I.Q**2) vs Q**2 | 
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| 235 |  | 
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| 236 | else if (option .eq. 3) then | 
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| 237 | c | 
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| 238 | do i=n1,n2 | 
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| 239 | if (y(i) .gt. 0.0) then | 
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| 240 |  | 
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| 241 | if(hist)then | 
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| 242 | Q    = (x(i)+x(i+1))*0.5 | 
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| 243 | else | 
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| 244 | Q = x(i) | 
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| 245 | end if | 
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| 246 |  | 
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| 247 | e(i) = e(i)/y(i) | 
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| 248 | y(i) = log( y(i)*Q**2) | 
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| 249 | else | 
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| 250 | y(i) = 0.0 | 
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| 251 | e(i) = 0.0 | 
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| 252 | end if | 
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| 253 | x(i) = x(i)**2 | 
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| 254 | end do | 
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| 255 | x(n2+1)=x(n2+1)**2 | 
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| 256 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
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| 257 | ycaption(i_graph) = 'log\de\u(I.Q\u2\d)' | 
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| 258 |  | 
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| 259 | c==== Zimm Plot   1/I vs Q**2 | 
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| 260 |  | 
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| 261 | else if (option .eq. 4) then | 
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| 262 | c | 
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| 263 | do i=n1,n2 | 
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| 264 | if(y(i).gt.0.0)then | 
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| 265 | y(i) = 1.0 / y(i) | 
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| 266 | e(i) = e(i) * y(i)**2 | 
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| 267 | else | 
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| 268 | e(i)=0.0 | 
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| 269 | y(i)=0.0 | 
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| 270 | end if | 
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| 271 | x(i) = x(i)**2 | 
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| 272 | end do | 
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| 273 | x(n2+1)=x(n2+1)**2 | 
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| 274 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
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| 275 | ycaption(i_graph) = 'I\u-1\d' | 
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| 276 |  | 
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| 277 | c==== Kratky Plot         I.Q**2 vs Q  (changed from Q**2, RKH 15/4/92) | 
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| 278 |  | 
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| 279 | else if (option .eq. 5) then | 
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| 280 | c | 
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| 281 | do i=n1,n2              !  multiply y by Q**2 | 
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| 282 |  | 
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| 283 | if(hist)then | 
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| 284 | Q    = (x(i)+x(i+1))*0.5 | 
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| 285 | else | 
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| 286 | Q = x(i) | 
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| 287 | end if | 
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| 288 |  | 
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| 289 | y(i) = y(i)*Q**2 | 
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| 290 | e(i) = e(i)*Q**2 | 
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| 291 | end do | 
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| 292 | xcaption(i_graph) = 'Q (\A\u-1\d)' | 
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| 293 | ycaption(i_graph) = 'I.Q\u2\d' | 
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| 294 | c | 
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| 295 | c==== Debye-Bueche Plot   1/sqrt(I) vs Q**2 | 
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| 296 | c | 
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| 297 | else if (option .eq. 6) then | 
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| 298 | c | 
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| 299 | do i = n1,n2 | 
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| 300 | if (y(i) .gt. 0.0) then | 
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| 301 | y(i) = 1 / sqrt (y(i)) | 
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| 302 | e(i) = e(i)*0.5* y(i)**3 | 
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| 303 | else | 
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| 304 | y(i) = 0.0 | 
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| 305 | e(i) = 0.0 | 
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| 306 | end if | 
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| 307 | x(i) = x(i)**2 | 
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| 308 | end do | 
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| 309 | x(n2+1)=x(n2+1)**2 | 
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| 310 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
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| 311 | ycaption(i_graph) = 'I\u-\(261)\d' | 
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| 312 | c | 
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| 313 | c==== LOG - LOG plot | 
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| 314 | else if (option .eq. 7)then | 
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| 315 | ii=n2 | 
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| 316 | if(hist)ii=n2+1 | 
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| 317 | do i=n1,ii | 
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| 318 | if (x(i) .gt. 0) then | 
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| 319 | x(i)= log(x(i)) | 
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| 320 | else | 
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| 321 | call error('ERROR: log of negative or zero in x array') | 
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| 322 | get_special = status_not_ok | 
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| 323 | call replace_prompt | 
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| 324 | return | 
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| 325 | end if | 
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| 326 | end do | 
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| 327 | c | 
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| 328 | do i= n1,n2 | 
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| 329 | if (y(i) .gt. 0) then | 
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| 330 | e(i) = e(i) / y(i) | 
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| 331 | y(i) = log( y(i)) | 
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| 332 | else | 
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| 333 | y(i) = 0 | 
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| 334 | e(i) = 0 | 
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| 335 | endif | 
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| 336 | end do | 
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| 337 | xcaption(i_graph) = 'log\de\u(Q)' | 
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| 338 | ycaption(i_graph) = 'log\de\u(I)' | 
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| 339 | c | 
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| 340 | c==== Porod Plot   I.Q**4 vs Q | 
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| 341 | c | 
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| 342 | else if (option .eq. 8) then | 
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| 343 | c | 
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| 344 | do i = n1,n2 | 
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| 345 |  | 
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| 346 | if(hist)then | 
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| 347 | Q    = (x(i)+x(i+1))*0.5 | 
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| 348 | else | 
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| 349 | Q = x(i) | 
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| 350 | end if | 
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| 351 |  | 
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| 352 | y(i) = y(i)*Q**4 | 
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| 353 | e(i) = e(i)*Q**4 | 
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| 354 | end do | 
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| 355 | c | 
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| 356 | xcaption(i_graph) = 'Q (\A\u-1\d)' | 
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| 357 | ycaption(i_graph) = 'I.Q\u4\d' | 
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| 358 | c | 
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| 359 | c=== general function   (Q**A)(I**B)xLn(Q**CxI**D) v similar', | 
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| 360 | else if( option .eq. 9 .or. option .eq. 91) then | 
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| 361 | if (option.eq. 9)then | 
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| 362 | status=smg$save_physical_screen(pbid,save_vdid,4) | 
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| 363 | write(6,1001) | 
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| 364 | 1001    format(1x,'Special function plots',/, | 
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| 365 | *  ' Q and I are transformed by equations of the type:',/, | 
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| 366 | *  '   Q = Q^A * I^B * LOGe( Q^C * I^D * E)',/, | 
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| 367 | *  '   I = Q^F * I^G * LOGe( Q^H * I^I * J)',/, | 
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| 368 | *  '   (Note: LOGe(0.0) is taken as 1.0 )',/, | 
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| 369 | *  ' Please enter A, B, C, D & E  >>> ',$) | 
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| 370 | read(5,*)SP_E,SP_F,SP_G,SP_H,SP_CX | 
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| 371 | write(6,1002) | 
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| 372 | 1002  format(/,' Please enter F, G, H, I & J  >>> ',$) | 
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| 373 | read(5,*)SP_A,SP_B,SP_C,SP_D,SP_CY | 
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| 374 | c23456789012345678901234567890123456789012345678901234567890123456789012345678901234567890 | 
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| 375 | write(6,1003)SP_E,SP_F,SP_G,SP_H,SP_CX,SP_A,SP_B,SP_C,SP_D,SP_CY | 
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| 376 | 1003    format(1x,' CHECK:  Q =  Q**',f6.3,' * I**',f6.3, | 
|---|
| 377 | &            ' * LOGe{ Q**',f6.3,' * I**',f6.3,' * ',f6.3,' }',/, | 
|---|
| 378 | &         1x,'         I =  Q**',f6.3,' * I**',f6.3, | 
|---|
| 379 | &            ' * LOGe{ Q**',f6.3,' * I**',f6.3,' * ',f6.3,' }',/, | 
|---|
| 380 | &         2x,' OK [Answer 1=YES, 0=NO]? ') | 
|---|
| 381 | read(5,*)i | 
|---|
| 382 | if(i.ne.1)then | 
|---|
| 383 | get_special = status_not_ok | 
|---|
| 384 | status=smg$restore_physical_screen(pbid,save_vdid) | 
|---|
| 385 | call replace_prompt | 
|---|
| 386 | return | 
|---|
| 387 | end if | 
|---|
| 388 | c | 
|---|
| 389 | else | 
|---|
| 390 | call remark(' using previous special function') | 
|---|
| 391 | end if | 
|---|
| 392 | c==== store the original mid point x values and transform the old ones | 
|---|
| 393 | c==== function PW(a,b) does a**b, function Slog does LOG( ) both | 
|---|
| 394 | c==== checking for errors where possible. | 
|---|
| 395 | offset = len_streams * (used_streams - (i_graph-1)) | 
|---|
| 396 | c==== new x(i) values are transform of old x(i) and old y(i) | 
|---|
| 397 | c==== except last point of histogram where use last old x(n2+1), y(n2) | 
|---|
| 398 | c==== sorted out a muddle in the offsets here RKH 29/10/92 | 
|---|
| 399 | do i = n1 , n2 | 
|---|
| 400 | Q=x(i) | 
|---|
| 401 | x(i) = PW(y(i),SP_F) * PW(Q,SP_E) * | 
|---|
| 402 | >            Slog( PW(y(i),SP_H) * PW(Q,SP_G) * SP_CX ) | 
|---|
| 403 | end do | 
|---|
| 404 | if(hist)x(n2+1) = PW(y(n2),SP_F) * PW( x(n2+1),SP_E ) * | 
|---|
| 405 | >  Slog( PW(y(n2),SP_H) * PW( x(n2+1),SP_G )* SP_CX )  ! fix up the last point | 
|---|
| 406 | c | 
|---|
| 407 | c==== new y(i) values are transform of old midpoint ( x(i), x(i+1) ) | 
|---|
| 408 | c==== if histogram,[ or just x(i) if not ] with old y(i) | 
|---|
| 409 | ii=0 | 
|---|
| 410 | do i= n1,n2 | 
|---|
| 411 | ii=ii+1 | 
|---|
| 412 | c==== care to point at the OLD x values ! | 
|---|
| 413 | if(hist)then | 
|---|
| 414 | Q    = (x(offset_n + ii)+x(offset_n + ii+1))*0.5 | 
|---|
| 415 | else | 
|---|
| 416 | Q = x(offset_n +ii) | 
|---|
| 417 | end if | 
|---|
| 418 |  | 
|---|
| 419 | XCYD = PW( y(i),SP_D ) * PW( Q,SP_C ) * SP_CY | 
|---|
| 420 | RLG = Slog( XCYD ) | 
|---|
| 421 | e(i) = e(i)* PW(Q,SP_A) * ( DERV(y(i),SP_B) * RLG + | 
|---|
| 422 | >        PW(y(i),SP_B) * PW(XCYD,-1.0) * PW( Q,SP_C ) * | 
|---|
| 423 | >           SP_CY * DERV(y(i),SP_D) ) | 
|---|
| 424 |  | 
|---|
| 425 | y(i) = PW( y(i),SP_B ) * PW( Q,SP_A ) * RLG | 
|---|
| 426 | end do | 
|---|
| 427 |  | 
|---|
| 428 | status=smg$restore_physical_screen(pbid,save_vdid) | 
|---|
| 429 | xcaption(i_graph) = 'Special' | 
|---|
| 430 | ycaption(i_graph) = 'Special' | 
|---|
| 431 |  | 
|---|
| 432 | c======================= SECTION FOR HISTOGRAM DATA  =========== | 
|---|
| 433 | c=====do not multiply by dX first! | 
|---|
| 434 | c   note Q is given by Q(i) = (x(i)+x(i+1))/2. | 
|---|
| 435 | c   QJ is the Jacobian = dx/dx'.  For x=Q and x'=Q**2, QJ=1/2Q. | 
|---|
| 436 | c==== Guinier Plot | 
|---|
| 437 | else if (option .eq. 101) then | 
|---|
| 438 | c | 
|---|
| 439 | do i = n1,n2 | 
|---|
| 440 | QJ = 1/(x(i) + x(i+1)) | 
|---|
| 441 | y(i) = y(i)*QJ | 
|---|
| 442 | e(i) = e(i)*QJ | 
|---|
| 443 | if (y(i) .gt. 0.0) then | 
|---|
| 444 | e(i) = e(i)/y(i) | 
|---|
| 445 | y(i) = log( y(i)) | 
|---|
| 446 | else | 
|---|
| 447 | y(i) = 0.0 | 
|---|
| 448 | e(i) = 0.0 | 
|---|
| 449 | end if | 
|---|
| 450 | end do | 
|---|
| 451 | c | 
|---|
| 452 | do i=n1,n2+1            ! convert x to Q**2 | 
|---|
| 453 | x(i) = x(i) ** 2 | 
|---|
| 454 | end do | 
|---|
| 455 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 456 | ycaption(i_graph) = 'log\de\u(I)' | 
|---|
| 457 |  | 
|---|
| 458 | c==== Guinier Plot (rods) | 
|---|
| 459 |  | 
|---|
| 460 | else if (option .eq.102) then | 
|---|
| 461 | c | 
|---|
| 462 | do i = n1,n2 | 
|---|
| 463 | QJ = 1/(x(i) + x(i+1)) | 
|---|
| 464 | y(i) = y(i)*QJ | 
|---|
| 465 | e(i) = e(i)*QJ | 
|---|
| 466 | if (y(i) .gt. 0.0) then | 
|---|
| 467 | e(i) = e(i)/y(i) | 
|---|
| 468 | y(i) = log( y(i)/(2*QJ)) | 
|---|
| 469 | else | 
|---|
| 470 | y(i) = 0.0 | 
|---|
| 471 | e(i) = 0.0 | 
|---|
| 472 | end if | 
|---|
| 473 | end do | 
|---|
| 474 | c | 
|---|
| 475 | do i=n1,n2+1            ! convert x to Q**2 | 
|---|
| 476 | x(i) = x(i) ** 2 | 
|---|
| 477 | end do | 
|---|
| 478 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 479 | ycaption(i_graph) = 'log\de\u(I.Q)' | 
|---|
| 480 |  | 
|---|
| 481 | c==== Guinier Plot (sheets) | 
|---|
| 482 |  | 
|---|
| 483 | else if (option .eq. 103) then | 
|---|
| 484 | c | 
|---|
| 485 | do i = n1,n2 | 
|---|
| 486 | QJ = 1/(x(i) + x(i+1)) | 
|---|
| 487 | y(i) = y(i)*QJ | 
|---|
| 488 | e(i) = e(i)*QJ | 
|---|
| 489 | if (y(i) .gt. 0.0) then | 
|---|
| 490 | e(i) = e(i)/y(i) | 
|---|
| 491 | y(i) = log( y(i)/(4*QJ*QJ)) | 
|---|
| 492 | else | 
|---|
| 493 | y(i) = 0.0 | 
|---|
| 494 | e(i) = 0.0 | 
|---|
| 495 | end if | 
|---|
| 496 | end do | 
|---|
| 497 | c | 
|---|
| 498 | do i=n1,n2+1            ! convert x to Q**2 | 
|---|
| 499 | x(i) = x(i) ** 2 | 
|---|
| 500 | end do | 
|---|
| 501 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 502 | ycaption(i_graph) = 'log\de\u(I.Q\u2\d)' | 
|---|
| 503 |  | 
|---|
| 504 | c==== Zimm Plot   1/I vs Q**2 | 
|---|
| 505 |  | 
|---|
| 506 | else if (option .eq. 104) then | 
|---|
| 507 | c | 
|---|
| 508 | do i=n1,n2 | 
|---|
| 509 | if(y(i).gt.0.0)then | 
|---|
| 510 | QJ = 1/(x(i) + x(i+1)) | 
|---|
| 511 | y(i) = y(i)*QJ | 
|---|
| 512 | e(i) = e(i)*QJ | 
|---|
| 513 | y(i) = 1/y(i) | 
|---|
| 514 | e(i) = e(i)*y(i)**2 | 
|---|
| 515 | else | 
|---|
| 516 | e(i)=0.0 | 
|---|
| 517 | y(i)=0.0 | 
|---|
| 518 | end if | 
|---|
| 519 | end do | 
|---|
| 520 | c | 
|---|
| 521 | do i=n1,n2+1 | 
|---|
| 522 | x(i)=x(i)**2 | 
|---|
| 523 | end do | 
|---|
| 524 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 525 | ycaption(i_graph) = 'I\u-1\d' | 
|---|
| 526 |  | 
|---|
| 527 | c==== Kratky Plot         I.Q**2 vs Q  (changed from Q**2 RKH 15/4/92) | 
|---|
| 528 |  | 
|---|
| 529 | else if (option .eq. 105) then | 
|---|
| 530 | c | 
|---|
| 531 | do i=n1,n2              !  multiply y by Q**2 | 
|---|
| 532 | c               QJ = 1/(x(i) + x(i+1)) | 
|---|
| 533 | c               y(i) = y(i)*QJ | 
|---|
| 534 | c               e(i) = e(i)*QJ | 
|---|
| 535 | c            y(i) = y(i)/(4*QJ*QJ) | 
|---|
| 536 | c            e(i) = e(i)/(4*QJ*QJ) | 
|---|
| 537 | QJ = 0.5*(x(i) + x(i+1)) | 
|---|
| 538 | y(i) = y(i)*QJ*QJ | 
|---|
| 539 | e(i) = e(i)*QJ*QJ | 
|---|
| 540 | end do | 
|---|
| 541 | c | 
|---|
| 542 | c       do i=n1,n2+1 | 
|---|
| 543 | c       x(i)=x(i)**2 | 
|---|
| 544 | c       end do | 
|---|
| 545 | xcaption(i_graph) = 'Q (\A\u-1\d)' | 
|---|
| 546 | ycaption(i_graph) = 'I.Q\u2\d' | 
|---|
| 547 | c | 
|---|
| 548 | c==== Debye-Bueche Plot  1/sqrt(I) vs Q**2 | 
|---|
| 549 | c | 
|---|
| 550 | else if (option .eq. 106) then | 
|---|
| 551 | c | 
|---|
| 552 | do i=n1,n2 | 
|---|
| 553 | QJ = 1/(x(i) + x(i+1)) | 
|---|
| 554 | y(i) = y(i)*QJ | 
|---|
| 555 | e(i) = e(i)*QJ | 
|---|
| 556 | if(y(i).gt.0.0)then | 
|---|
| 557 | y(i) = 1/sqrt(y(i)) | 
|---|
| 558 | e(i) = e(i)*0.5*y(i)**3 | 
|---|
| 559 | else | 
|---|
| 560 | e(i)=0.0 | 
|---|
| 561 | y(i)=0.0 | 
|---|
| 562 | end if | 
|---|
| 563 | end do | 
|---|
| 564 | c | 
|---|
| 565 | do i=n1,n2+1 | 
|---|
| 566 | x(i)=x(i)**2 | 
|---|
| 567 | end do | 
|---|
| 568 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 569 | ycaption(i_graph) = 'I.Q\u2\d' | 
|---|
| 570 | c | 
|---|
| 571 | c==== LOG - LOG plot | 
|---|
| 572 | else if (option .eq. 107)then | 
|---|
| 573 | c | 
|---|
| 574 | do i= n1,n2 | 
|---|
| 575 | Q = (x(i) + x(i+1))/2 | 
|---|
| 576 | y(i) = y(i)/Q | 
|---|
| 577 | e(i) = e(i)/Q | 
|---|
| 578 | if(y(i).gt.0)then | 
|---|
| 579 | e(i) = e(i)/y(i) | 
|---|
| 580 | y(i) = log( y(i)) | 
|---|
| 581 | else | 
|---|
| 582 | y(i)=0 | 
|---|
| 583 | e(i)=0 | 
|---|
| 584 | endif | 
|---|
| 585 | end do | 
|---|
| 586 | c | 
|---|
| 587 | do i=n1,n2+1 | 
|---|
| 588 | if(x(i).gt.0)then | 
|---|
| 589 | x(i)= log(x(i)) | 
|---|
| 590 | else | 
|---|
| 591 | call error('ERROR: log of negative or zero in x array') | 
|---|
| 592 | get_special = status_not_ok | 
|---|
| 593 | call replace_prompt | 
|---|
| 594 | return | 
|---|
| 595 | end if | 
|---|
| 596 | end do | 
|---|
| 597 | xcaption(i_graph) = 'log\de\u(Q)' | 
|---|
| 598 | ycaption(i_graph) = 'log\de\u(I)' | 
|---|
| 599 |  | 
|---|
| 600 | c==== Porod Plot   I.Q**4 vs Q**2 | 
|---|
| 601 | c | 
|---|
| 602 | else if (option .eq. 108) then | 
|---|
| 603 | c | 
|---|
| 604 | do i = n1,n2 | 
|---|
| 605 | Q = (x(i) + x(i+1))/2 | 
|---|
| 606 | y(i) = y(i)*Q**4 | 
|---|
| 607 | e(i) = e(i)*Q**4 | 
|---|
| 608 | end do | 
|---|
| 609 | c | 
|---|
| 610 | do i=n1,n2+1 | 
|---|
| 611 | x(i)=x(i)**2 | 
|---|
| 612 | end do | 
|---|
| 613 | xcaption(i_graph) = 'Q\u2\d (\A\u-2\d)' | 
|---|
| 614 | ycaption(i_graph) = 'I.Q\u4\d' | 
|---|
| 615 | c | 
|---|
| 616 | c=== general function   (Q**A)(I**B)xLn(Q**CxI**D) v similar', | 
|---|
| 617 | else if( option .eq. 109) then | 
|---|
| 618 | status=smg$save_physical_screen(pbid,save_vdid,4) | 
|---|
| 619 | write(6,1001) | 
|---|
| 620 | read(5,*)A,B,C,D,CY | 
|---|
| 621 | write(6,1002) | 
|---|
| 622 | read(5,*)EE,F,G,H,CX | 
|---|
| 623 | write(6,1003)A,B,C,D,CY,EE,F,G,H,CX | 
|---|
| 624 | read(5,*)I | 
|---|
| 625 | if(I.ne.1)then | 
|---|
| 626 | get_special = status_not_ok | 
|---|
| 627 | call replace_prompt | 
|---|
| 628 | return | 
|---|
| 629 | end if | 
|---|
| 630 | c==== store the original x values and transform the old ones | 
|---|
| 631 | c==== function PW(a,b) does a**b, function Slog does LOG( ) both | 
|---|
| 632 | c==== checking for errors where possible. | 
|---|
| 633 | offset = len_streams * (used_streams - (i_graph-1)) | 
|---|
| 634 | do i = n1 , n2 | 
|---|
| 635 | x(i+offset) =0.5*( x(i+1) + x(i)) | 
|---|
| 636 | yy= 0.5*(y(i+1)+y(i)) | 
|---|
| 637 | x(i) = PW(yy,F) * PW(x(i),EE) * | 
|---|
| 638 | >            Slog( PW(yy,H) * PW(x(i),G) * CX ) | 
|---|
| 639 | end do | 
|---|
| 640 | x(n2+1) = PW(yy,F) * PW(x(n2+1),EE) * Slog( PW(yy,H) | 
|---|
| 641 | >         * PW(x(n2+1),G)* CX )  ! fix up the last point | 
|---|
| 642 | c | 
|---|
| 643 | c==== now rescale the old Y and E before transforming them | 
|---|
| 644 | do i=n1,n2 | 
|---|
| 645 | y(i) = y(i) / (x(i+1)-x(i)) | 
|---|
| 646 | e(i) = e(i) / (x(i+1)-x(i)) | 
|---|
| 647 | XCYD = PW(y(i),D) * PW(x(i+offset),C) * CY | 
|---|
| 648 | RLG = Slog( XCYD ) | 
|---|
| 649 | e(i) = e(i)* PW(x(i+offset),A) * ( DERV(y(i),B) * RLG + | 
|---|
| 650 | >        PW(y(i),B) * PW(XCYD,-1.0) * PW( x(i+offset),C ) * | 
|---|
| 651 | >           CY * DERV(y(i),D) ) | 
|---|
| 652 |  | 
|---|
| 653 | y(i) = PW(y(i),B) * PW(x(i+offset),A) * RLG | 
|---|
| 654 | end do | 
|---|
| 655 |  | 
|---|
| 656 | status=smg$restore_physical_screen(pbid,save_vdid) | 
|---|
| 657 | xcaption(i_graph) = 'Special' | 
|---|
| 658 | ycaption(i_graph) = 'Special' | 
|---|
| 659 |  | 
|---|
| 660 | end if | 
|---|
| 661 |  | 
|---|
| 662 | xmn(i_graph) = x(n1) | 
|---|
| 663 | xmx(i_graph) = x(n2) | 
|---|
| 664 | if(hist)xmx(i_graph) = x(n2+1) | 
|---|
| 665 | ymn(i_graph) = y(n1) | 
|---|
| 666 | ymx(i_graph) = y(n1) | 
|---|
| 667 | do i = n1,n2 | 
|---|
| 668 | ymn(i_graph) = min (ymn(i_graph), y(i)) | 
|---|
| 669 | ymx(i_graph) = max (ymx(i_graph), y(i)) | 
|---|
| 670 | end do | 
|---|
| 671 |  | 
|---|
| 672 | c=============================================================================== | 
|---|
| 673 | c     copy header into workspace i_graph | 
|---|
| 674 | c | 
|---|
| 675 | long_title(i_graph) = long_title(n) | 
|---|
| 676 | run_number(i_graph) = run_number(n) | 
|---|
| 677 | dat_file(i_graph) = dat_file(n) | 
|---|
| 678 | run_user(i_graph) = run_user(n) | 
|---|
| 679 | start_time(i_graph) = start_time(n) | 
|---|
| 680 | bin_parameter(i_graph) = bin_parameter(n) | 
|---|
| 681 | len_pdfn(i_graph) = len_pdfn(n) | 
|---|
| 682 |  | 
|---|
| 683 | c=============================================================================== | 
|---|
| 684 | c     Fill workspace | 
|---|
| 685 |  | 
|---|
| 686 | write (text, '(i5)') n | 
|---|
| 687 | work(i_graph).label_1 = 'WORKSPACE : '//text | 
|---|
| 688 | if (work(n).lambda_max .gt. 0) then | 
|---|
| 689 | write (text, '(f5.2, a, f5.2, a)') | 
|---|
| 690 | >         lambda_min, ' > ', lambda_max, ' Ang' | 
|---|
| 691 | work(i_graph).label_2 = 'LAMBDAS   : '//text | 
|---|
| 692 | else | 
|---|
| 693 | work(i_graph).label_2 = 'All wavelengths' | 
|---|
| 694 | end if | 
|---|
| 695 | write (text, '(f5.0, a, f5.0, a)') phi_min,' > ',phi_max, ' deg' | 
|---|
| 696 | work(i_graph).label_3 = 'PHI       : '//text | 
|---|
| 697 | xcode(i_graph) = 7 | 
|---|
| 698 | ycode(i_graph) = xcode(i_graph) | 
|---|
| 699 |  | 
|---|
| 700 | work(i_graph).nsp_first = work(n).nsp_first | 
|---|
| 701 | work(i_graph).nsp_last = work(n).nsp_last | 
|---|
| 702 | work(i_graph).lambda_min = work(n).lambda_min | 
|---|
| 703 | work(i_graph).lambda_max = work(n).lambda_max | 
|---|
| 704 | work(i_graph).t_min = work(n).t_min | 
|---|
| 705 | work(i_graph).t_max = work(n).t_max | 
|---|
| 706 | work(i_graph).r_min = work(n).r_min | 
|---|
| 707 | work(i_graph).r_max = work(n).r_max | 
|---|
| 708 | work(i_graph).sample_file = work(n).sample_file | 
|---|
| 709 | work(i_graph).can_file = work(n).can_file | 
|---|
| 710 | work(i_graph).norm_file = work(n).norm_file | 
|---|
| 711 | work(i_graph).back_file = work(n).back_file | 
|---|
| 712 |  | 
|---|
| 713 | get_special = status_ok | 
|---|
| 714 |  | 
|---|
| 715 | goto 101 | 
|---|
| 716 |  | 
|---|
| 717 | 100   call error ('ERROR: Invalid entry') | 
|---|
| 718 |  | 
|---|
| 719 | 102   get_special = status_not_ok | 
|---|
| 720 |  | 
|---|
| 721 | 101   call replace_prompt | 
|---|
| 722 |  | 
|---|
| 723 | return | 
|---|
| 724 |  | 
|---|
| 725 | end | 
|---|
| 726 | c | 
|---|
| 727 | c=============================================================================== | 
|---|
| 728 | c     COLETTE - LOQ data analysis development program - R.Heenan 3/9/87 | 
|---|
| 729 | c | 
|---|
| 730 | c=== this function does A**B, trying to avoid error returns | 
|---|
| 731 | c=== it doe NOT try to anticipate overflows however. | 
|---|
| 732 | c | 
|---|
| 733 | function pw(a,b) | 
|---|
| 734 | c | 
|---|
| 735 | if(abs(a).lt.1.0e-30)then   ! 0**n or 0**-n are set zero | 
|---|
| 736 | pw=0.0 | 
|---|
| 737 | c | 
|---|
| 738 | else if (abs(b).lt.1.0e-08)then  ! a**0 is set to 1.0 | 
|---|
| 739 | pw=1.0 | 
|---|
| 740 | c | 
|---|
| 741 | else if(a.lt.0.0)then           ! test for (-a)**b | 
|---|
| 742 | c | 
|---|
| 743 | if( abs( b - nint(b) ).lt.1.e-08 ) then | 
|---|
| 744 | if(nint(b).eq.1)then | 
|---|
| 745 | pw = a                      ! (-a)**1 | 
|---|
| 746 | else if(nint(b).eq.-1)then | 
|---|
| 747 | pw = 1./a           ! (-a)**(-1) | 
|---|
| 748 | else | 
|---|
| 749 | if(mod(nint(b),2).eq.0)then | 
|---|
| 750 | pw=(-a)**b | 
|---|
| 751 | else | 
|---|
| 752 | pw=-(-a)**b | 
|---|
| 753 | end if | 
|---|
| 754 | end if | 
|---|
| 755 | return | 
|---|
| 756 | else | 
|---|
| 757 | write(6,1005) | 
|---|
| 758 | 1005    format(1x,'ERROR: negative number to non-integral power') | 
|---|
| 759 | pw=0.0 | 
|---|
| 760 | return | 
|---|
| 761 | end if | 
|---|
| 762 | return | 
|---|
| 763 | c | 
|---|
| 764 | else | 
|---|
| 765 | pw=a**b                         ! the "normal" route | 
|---|
| 766 | c | 
|---|
| 767 | end if | 
|---|
| 768 | return | 
|---|
| 769 | c | 
|---|
| 770 | end | 
|---|
| 771 | c | 
|---|
| 772 | c | 
|---|
| 773 | c=============================================================================== | 
|---|
| 774 | c     COLETTE - LOQ data analysis development program - R.Heenan 3/9/87 | 
|---|
| 775 | c | 
|---|
| 776 | c=== this function does the derivative of A**B, with respect to A | 
|---|
| 777 | c===  trying to avoid error returns | 
|---|
| 778 | c=== it doe NOT try to anticipate overflows however. | 
|---|
| 779 | c | 
|---|
| 780 | function derv(a,b) | 
|---|
| 781 | c | 
|---|
| 782 | if( abs(a).lt.1.0e-30 ) then | 
|---|
| 783 | derv = 0.0 | 
|---|
| 784 | c | 
|---|
| 785 | else if ( abs(b) .lt.1.0e-08 ) then | 
|---|
| 786 | derv = 0.0 | 
|---|
| 787 | c | 
|---|
| 788 | else | 
|---|
| 789 | derv = b* PW( a, b-1.0 ) | 
|---|
| 790 | end if | 
|---|
| 791 | c | 
|---|
| 792 | return | 
|---|
| 793 | end | 
|---|
| 794 | c | 
|---|
| 795 | c=============================================================================== | 
|---|
| 796 | c     COLETTE - LOQ data analysis development program - R.Heenan 3/9/87 | 
|---|
| 797 | c | 
|---|
| 798 | c=== this function does LOGe(a), trying to avoid error returns | 
|---|
| 799 | c | 
|---|
| 800 | function Slog(a) | 
|---|
| 801 | if(a.gt.0.0)then | 
|---|
| 802 | slog = log(a) | 
|---|
| 803 | else | 
|---|
| 804 | slog = 1.0 | 
|---|
| 805 | end if | 
|---|
| 806 | return | 
|---|
| 807 | end | 
|---|
| 808 | c | 
|---|