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Usage: pauldeconvolve [-i] [-t] [-n] [-s stdfilename] [-o outputfilename] [-hl headerlines] [-1 lowwavenumber] [-2 highwavenumber] [-x low1 high1 [-x low2 high2 ] ... ] [-y synthfile] [-int low high] [infile] -i puts you in interactive mode, giving you a chance to set all other parameters as prompted. -t indicates fixed thickness, otherwise thickness is varied during the fitting. -n indicates spectra are normalized and must be denormalized before fitting. -s specifies the standards file [no header lines!], (wavenumber, a, b, c) in csv format at 1 mm thick. -o specifies the name of the output file. By default .decon is appended to the input name. -hl specfies how many header lines in input file; these are copied to output file. The line after the headerlines should give the thicknesses in mm. The spectrum is fitted between lowwavenumber and highwavenumber (defaults 1200-2200). -x indicates a region between low and high limits to be ignored in the fitting. -y gives the name of the synthesized (a,b,c) output file and turns on synth-ing. -int gives the wavenumber range to be integrated in the synthesized spectra (default 3000-3750). -i-n-o-s-hl-1-2-x-t-y-intNo input file found on command line, going interactive... Welcome to pauldeconvolve interactive mode! Step 1a. Enter standards filename [no header lines!] (or 'x' to use standards.csv): %sxstandards.csvStep 1b. Enter output filename (or 'x' for .decon): Step 2a. Disallow thickness ratio variations? (0 for fixed thickness): %dStep 2b. Are unknown spectra already normalized? (0 for as-measured, 1 for normalized): Step 3a. Enter low wavenumber limit of fitted range (enter 0 for default: %f): %lfStep 3b. Enter low wavenumber limit of fitted range (enter 0 for default: %f): Step 4. How many regions to exclude (now there are %d; 0 for no more): Step 4-%da. Low wavenumber limit of excluded region %d: Step 4-%db. High wavenumber limit of excluded region %d: Step 5. Input filename: Step 6. Synthesize principal spectra? (1 for yes, 0 for no): Step 6a. Synthetics output filename: Step 6b. Low wavenumber limit of region to integrate in synthetics (0 for 3000): Step 6b. High wavenumber limit of region to integrate in synthetics (0 for 3750): rCould not open standards file %s Reading standards file %s %lf,%lf,%lf,%lfCould not open file %s Reading file %s decon.csvwCould not write file %s Writing file %s %s Spectrum %d: Converged to %g in %d iterations: Th = %g, Ph = %g, Tr = %f Theta,%f Phi ThicknessRatio ErrorCould not open synthesized principal spectra output file. orientation:,a,b,c,total integral:,%g,%g,%g,%g water:,%g,%g,%g,%g %f,%g,%g,%g too many iterations in dfpmin$Id: nrutil.c,v 4.1 1999/11/13 22:09:00 ghiorso Exp ghiorso $Numerical Recipes run-time error... ...now exiting to system... allocation failure in vector()allocation failure in ivector()allocation failure in dvector()allocation failure 1 in matrix()allocation failure 2 in matrix()allocation failure 1 in dmatrix()allocation failure 2 in dmatrix()allocation failure 1 in imatrix()allocation failure 2 in imatrix()allocation failure in submatrix()allocation failure in convert_matrix()Warning: Root not bracketed in ZBRENT (%g,%g) Maximum number of iterations exceeded in ZBRENTno convergence in 30 dsvdcmp iterations@@0@p@L@È?񙙙?>. &֕@Lc>Ey0:?zG{@?bM@$@"?C0>+)i+>`+)i+@Y>z򚼯H?6C-?@??qq>aL$L?!TD-??QR??!TD-?QR????QR?????!TD-??QR?QR?QR?QRaP]$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$hd\`$dddd< DD8D<DDDLDTDhDpDDDDDDDDDDDDD DD$D4D8DPDXD`DlD D O$co@@@΀ـ@ @ @@8$D&D)D+D,2$&N'@VWX$HY -g .u / 0 n o&u&z+d, Q_ <3EV$xLdldl <DlDDDDD$D% D&,D'8D(DD)PD*\D+hD,tD-D.D/D0D1D2D4D5D6D7(D8DD9pD:D;D<D= D> <D? 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char:t(0,9)short int:t(0,10)__sbuf:T(0,11)=s8_base:(0,8),0,32;_size:(0,1),32,32;;void:t(0,13)fpos_t:t(0,20)off_t:t(0,21)quad_t:t(0,22)int64_t:t(0,23)long long int:t(0,24)long unsigned int:t(0,32)=r(0,32);0000000000000;0037777777777;fp2:(0,5)q:(0,1)i:(0,1)j:(0,1)ni:(0,1)n1:(0,1)n2:(0,1)nstd:(0,1)arglist:(0,33)=*(0,1)nflag:(0,1)iflag:(0,1)oflag:(0,1)no:(0,1)o:(0,1)hl:(0,1)iter:(0,1)nxcl:(0,1)yflag:(0,1)x:(0,34)=*(0,35)=r(0,1);8;0;double:t(0,35)xstd:(0,34)x1:(0,35)x2:(0,35)hold:(0,35)lowxcl:(0,36)=ar(0,30);0;19;(0,35)highxcl:(0,36)spectra:(0,37)=*(0,34)stds:(0,37)stdinterp:(0,37)p:(0,37)pp:(0,38)=ar(0,30);0;3;(0,35)thickness:(0,34)fret:(0,34)frettemp:(0,35)intlow:(0,35)inthigh:(0,35)file1:(0,39)=ar(0,30);0;255;(0,4)sfile:(0,39)ofile:(0,39)yfile:(0,39)line:(0,3)linestart:(0,3)w:(0,34)v:(0,37)a:(0,37)y:(0,34)grate:(0,40)=ar(0,30);0;2;(0,35)synthetics:(0,37)yes:(0,33)sn:(0,1)_maxarg1_maxarg2_sqrargdfpmin:F(0,13)p:p(0,34)n:p(0,1)gtol:p(0,35)iter:p(0,33)fret:p(0,34)func:p(0,41)=*(0,42)=f(0,35)dfunc:p(0,43)=*(0,44)=f(0,13)check:(0,1)i:(0,1)its:(0,1)j:(0,1)den:(0,35)fac:(0,35)fad:(0,35)fae:(0,35)fp:(0,35)stpmax:(0,35)sum:(0,35)sumdg:(0,35)sumxi:(0,35)temp:(0,35)test:(0,35)dg:(0,34)g:(0,34)hdg:(0,34)hessin:(0,37)pnew:(0,34)xi:(0,34)lnsrch:F(0,13)n:p(0,1)xold:p(0,34)fold:p(0,35)g:p(0,34)p:p(0,34)x:p(0,34)f:p(0,34)stpmax:p(0,35)check:p(0,33)func:p(0,41)i:(0,1)a:(0,35)alam:(0,35)alam2:(0,35)alamin:(0,35)b:(0,35)disc:(0,35)f2:(0,35)fold2:(0,35)rhs1:(0,35)rhs2:(0,35)slope:(0,35)sum:(0,35)temp:(0,35)test:(0,35)tmplam:(0,35)strcount:F(0,1)line:p(0,3)c:p(0,4)count:(0,1)marker:(0,3)paulgetline:F(0,3)line:p(0,3)nchars:p(0,1)fp:p(0,5)c:(0,4)startline:(0,3)n:(0,1)spectrumError:F(0,35)orientation:p(0,34)theta:(0,35)phi:(0,35)tratio:(0,35)test:(0,34)errorVal:(0,35)errorInc:(0,35)a:(0,35)b:(0,35)c:(0,35)i:(0,1)errorGradient:F(0,13)orientationIn:p(0,34)gradientOut:p(0,34)theta:(0,35)phi:(0,35)tratio:(0,35)test:(0,34)errorInc:(0,35)a:(0,35)b:(0,35)c:(0,35)ab:(0,35)ac:(0,35)bc:(0,35)cc:(0,35)i:(0,1)_dsqrarg_dmaxarg1_dmaxarg2_dminarg1_dminarg2_minarg1_minarg2_lmaxarg1_lmaxarg2_lminarg1_lminarg2_imaxarg1_imaxarg2_iminarg1_iminarg2sqrarg:S(0,45)=r(0,1);4;0;float:t(0,45)dsqrarg:S(0,35)dmaxarg1:S(0,35)dmaxarg2:S(0,35)dminarg1:S(0,35)dminarg2:S(0,35)maxarg1:S(0,45)maxarg2:S(0,45)minarg1:S(0,45)minarg2:S(0,45)lmaxarg1:S(0,46)=r(0,46);-2147483648;2147483647;long int:t(0,46)lmaxarg2:S(0,46)lminarg1:S(0,46)lminarg2:S(0,46)imaxarg1:S(0,1)imaxarg2:S(0,1)iminarg1:S(0,1)iminarg2:S(0,1)spectrum:G(0,34)localstd:G(0,37)squash:G(0,33)nnnn:G(0,1)tflag:G(0,1)theta:G(0,47)=ar(0,30);0;9;(0,35)phi:G(0,48)=ar(0,30);0;9;(0,35)/Volumes/ShinyHappyPeople/users/paulasimow/disorient/nrutil.cgcc2_compiled._rcsidnrerror:F(0,1)=(0,1)void:t(0,1)error_text:p(0,2)=*(0,3)=r(0,3);0;127;char:t(0,3)vector:F(0,4)=*(0,5)=r(0,0);8;0;double:t(0,5)nl:p(0,6)=r(0,6);-2147483648;2147483647;nh:p(0,6)int:t(0,6)v:(0,4)ivector:F(0,7)=*(0,6)nl:p(0,6)nh:p(0,6)v:(0,7)dvector:F(0,4)nl:p(0,6)nh:p(0,6)v:(0,4)matrix:F(0,8)=*(0,4)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)m:(0,8)dmatrix:F(0,8)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)m:(0,8)imatrix:F(0,9)=*(0,7)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)m:(0,9)submatrix:F(0,8)a:p(0,8)oldrl:p(0,6)oldrh:p(0,6)oldcl:p(0,6)oldch:p(0,6)newrl:p(0,6)newcl:p(0,6)i:(0,6)j:(0,6)m:(0,8)free_vector:F(0,1)v:p(0,4)nl:p(0,6)nh:p(0,6)free_ivector:F(0,1)v:p(0,7)nl:p(0,6)nh:p(0,6)free_dvector:F(0,1)v:p(0,4)nl:p(0,6)nh:p(0,6)free_matrix:F(0,1)m:p(0,8)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)free_dmatrix:F(0,1)m:p(0,8)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)free_imatrix:F(0,1)m:p(0,9)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)free_submatrix:F(0,1)b:p(0,8)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)convert_matrix:F(0,8)a:p(0,4)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)i:(0,6)j:(0,6)nrow:(0,6)ncol:(0,6)m:(0,8)free_convert_matrix:F(0,1)b:p(0,8)nrl:p(0,6)nrh:p(0,6)ncl:p(0,6)nch:p(0,6)zbrent:F(0,5)func:p(0,10)=*(0,11)=f(0,5)xx1:p(0,5)xx2:p(0,5)tol:p(0,5)iter:(0,6)a:(0,5)b:(0,5)c:(0,5)d:(0,5)e:(0,5)min1:(0,5)min2:(0,5)fa:(0,5)fb:(0,5)fc:(0,5)p:(0,5)q:(0,5)r:(0,5)s:(0,5)tol1:(0,5)xm:(0,5)rcsid:S(0,12)=ar(0,13)=r(0,13);0000000000000;0037777777777;;0;61;(0,14)=k(0,3)long unsigned int:t(0,15)=r(0,15);0000000000000;0037777777777;/Volumes/ShinyHappyPeople/users/paulasimow/disorient/dsvdcmp.cgcc2_compiled._dmaxarg1_dmaxarg2_iminarg1_iminarg2dsvdcmp:F(0,1)=(0,1)void:t(0,1)a:p(0,2)=*(0,3)=*(0,4)=r(0,0);8;0;m:p(0,5)=r(0,5);-2147483648;2147483647;n:p(0,5)w:p(0,3)v:p(0,2)double:t(0,4)int:t(0,5)flag:(0,5)i:(0,5)its:(0,5)j:(0,5)jj:(0,5)k:(0,5)l:(0,5)nm:(0,5)anorm:(0,4)c:(0,4)f:(0,4)g:(0,4)h:(0,4)s:(0,4)scale:(0,4)x:(0,4)y:(0,4)z:(0,4)rv1:(0,3)_sqrarg_dsqrarg_dminarg1_dminarg2_maxarg1_maxarg2_minarg1_minarg2_lmaxarg1_lmaxarg2_lminarg1_lminarg2_imaxarg1_imaxarg2sqrarg:S(0,6)=r(0,5);4;0;float:t(0,6)dsqrarg:S(0,4)dmaxarg1:S(0,4)dmaxarg2:S(0,4)dminarg1:S(0,4)dminarg2:S(0,4)maxarg1:S(0,6)maxarg2:S(0,6)minarg1:S(0,6)minarg2:S(0,6)lmaxarg1:S(0,7)=r(0,7);-2147483648;2147483647;long int:t(0,7)lmaxarg2:S(0,7)lminarg1:S(0,7)lminarg2:S(0,7)imaxarg1:S(0,5)imaxarg2:S(0,5)iminarg1:S(0,5)iminarg2:S(0,5)/Volumes/ShinyHappyPeople/users/paulasimow/disorient/dsvbksb.cgcc2_compiled.dsvbksb:F(0,1)=(0,1)void:t(0,1)u:p(0,2)=*(0,3)=*(0,4)=r(0,0);8;0;w:p(0,3)v:p(0,2)m:p(0,5)=r(0,5);-2147483648;2147483647;n:p(0,5)b:p(0,3)x:p(0,3)double:t(0,4)int:t(0,5)jj:(0,5)j:(0,5)i:(0,5)s:(0,4)tmp:(0,3)_sqrarg_dsqrarg_dmaxarg1_dmaxarg2_dminarg1_dminarg2_maxarg1_maxarg2_minarg1_minarg2_lmaxarg1_lmaxarg2_lminarg1_lminarg2_imaxarg1_imaxarg2_iminarg1_iminarg2sqrarg:S(0,6)=r(0,5);4;0;float:t(0,6)dsqrarg:S(0,4)dmaxarg1:S(0,4)dmaxarg2:S(0,4)dminarg1:S(0,4)dminarg2:S(0,4)maxarg1:S(0,6)maxarg2:S(0,6)minarg1:S(0,6)minarg2:S(0,6)lmaxarg1:S(0,7)=r(0,7);-2147483648;2147483647;long int:t(0,7)lmaxarg2:S(0,7)lminarg1:S(0,7)lminarg2:S(0,7)imaxarg1:S(0,5)imaxarg2:S(0,5)iminarg1:S(0,5)iminarg2:S(0,5)/Volumes/ShinyHappyPeople/users/paulasimow/disorient/dpythag.cgcc2_compiled._dsqrargdpythag:F(0,1)=r(0,0);8;0;double:t(0,1)a:p(0,1)b:p(0,1)absa:(0,1)absb:(0,1)_sqrarg_dmaxarg1_dmaxarg2_dminarg1_dminarg2_maxarg1_maxarg2_minarg1_minarg2_lmaxarg1_lmaxarg2_lminarg1_lminarg2_imaxarg1_imaxarg2_iminarg1_iminarg2sqrarg:S(0,2)=r(0,0);4;0;float:t(0,2)dsqrarg:S(0,1)dmaxarg1:S(0,1)dmaxarg2:S(0,1)dminarg1:S(0,1)dminarg2:S(0,1)maxarg1:S(0,2)maxarg2:S(0,2)minarg1:S(0,2)minarg2:S(0,2)lmaxarg1:S(0,3)=r(0,3);-2147483648;2147483647;long int:t(0,3)lmaxarg2:S(0,3)lminarg1:S(0,3)lminarg2:S(0,3)imaxarg1:S(0,4)=r(0,4);-2147483648;2147483647;int:t(0,4)imaxarg2:S(0,4)iminarg1:S(0,4)iminarg2:S(0,4)