path := $libdir/macro,. # ==== setting output and test-flag ==== sp := 1 output := iso_$sp test_ft := n # test-ft for phasing with XEASY reduce_flag := n # reduce size for test-ft by factor of 2 np := 1024 ni := 256 # ==== reading of data ==== readvnmr3d fid $np $ni 1 byteswap # byteswap is needed on Linux write integer tmp trosy_t1t3 integer tmp {$np}c {$ni}c 1c dim 3 real reduce {$sp}..{$sp} dim 1 2 3 write integer tmp read integer tmp {$np}c {$ni}c #readkay integer tmp {$np}c {$ni}c # gradsort for echo/anti-echo # ==== setting of parameters ==== #DIMENSION: 1 (1H) si(1) = 8192 # frequency domain size aqm(1) := RSHc # acquisition mode (ST/TP, TPPI, RSH) w0(1) = 599.5200471 # frequency delta(1) = 0.000100000 # increment in time domain ppmmax(1) = 11.769 # maximum ppm for calibration #DIMENSION: 2 (15N) si(2) = 4096 # frequency domain size aqm(2) := RSH # acquisition mode (ST/TP, TPPI, RSH) w0(2) = 60.7557335 # frequency delta(2) = 0.000357143 # increment in time domain ppmmax(2) = 133.120 # maximum ppm for calibration set n_dim= 2 window1 := "window sin 90" window2 := "window sin 90" ph0_d(1) = 47.5+37.5+1 ph1_d(1) = 0 ph0_d(2) = 90+3.7 ph1_d(2) = -180-10.5 # ==== processing ==== dim 1 phase 90 #suppress cos 64 # optional solvent suppression dim 2 if ('$sp' == '1') then phase 90 end if mul 1 1 # ==== ft ==== strip_ft 1 1..$si(1)/2 # FT and extract left half strip_ft 2 1..$si(2) if ('$test_ft'!='y') then dim 1 cflatt iterative polynom 5 dim 2 cflatt iterative polynom 5 end if dim 1 2 scale noise if ('$test_ft'=='y') then write easy16 $output.rr r r byteswap write easy16 $output.ri r i byteswap write easy16 $output.ir i r byteswap else write easy16 $output byteswap system echo 'Identifier for dimension w1 ... N15' >> $output.3D.param system echo 'Identifier for dimension w2 ... H1' >> $output.3D.param end if