path := $libdir/macro,. # ==== setting output and test-flag ==== output := gChqsc_aro_CT_SE test_ft := n # test-ft for phasing with XEASY reduce_flag := n # reduce size for test-ft by factor of 2 np := 512 ni := 120 # ==== reading of data ==== read vnmr fid {$np}c {$ni}c byteswap # byteswap is needed on Linux write integer tmp readkay integer tmp {$np}c {$ni}c # gradsort for SE = 'y' dim 1 # phase correction due to gradsort phase 90 dim 2 conjugate phase 90 # ==== setting of parameters ==== #DIMENSION: 1 (1H) si(1) = 2048 aqm(1) := RSHc w0(1) = 750.5725085 delta(1) = 0.000095000 ppmmax(1) = 11.769 #DIMENSION: 2 (15C) si(2) = 512 aqm(2) := RSHc w0(2) = 188.7311045 delta(2) = 0.000132458 ppmmax(2) = 149.982 set n_dim= 2 window1 := "window sin 90" window2 := "window sin 90" ph0_d(1) = 311.7-31.5 ph1_d(1) = 0.0 ph0_d(2) = 0 ph1_d(2) = 0 # ==== processing ==== dim 1 #suppress cos 64 # optional solvent suppression # ==== ft ==== strip_ft 1 1..$si(1)/2 # extract left half for aromatic only dim 2 mul 0.5 1 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 ... C13' >> $output.3D.param system echo 'Identifier for dimension w2 ... H1' >> $output.3D.param end if