INFO: Using directory: "2" INFO: Using existing c-file: ./Test_SX.c INFO: Using existing binary: ./Test_SX.out INFO: === Single_crystal: sample: WARNING: material file NULL not found. Absorption set to 0. FluoCrystal: sampleF: found material Mo from file Mo.lau Fluorescence: INFO: FluoG: found material Mo from file Mo.lau Single_crystal: SX: WARNING: material file NULL not found. Absorption set to 0. Test_SX: Using FluoCrystal (fluorescence+diffraction) Opening input file '/home/willend/micromamba/share/mcxtrace/resources/data/Mo.lau' (Table_Read_Offset) Single_crystal: sample: Mo.lau structure a=3.147 b=3.147 c=3.147 aa=90 bb=90 cc=90 V0=31.1667 Single_crystal: sample: Read 1480 reflections from file 'Mo.lau' Single_crystal: sample: Vc=31.1667 [Angs^3] sigma_inc=0.08 [barn] reflections=Mo.lau Direct space lattice orientation: a = [0 3.147 1.92698e-16] b = [0 0 3.147] c = [3.147 1.92698e-16 1.92698e-16] Reciprocal space lattice orientation: a* = [-1.22254e-16 1.99656 0] b* = [-1.22254e-16 -1.22254e-16 1.99656] c* = [1.99656 0 0] Opening input file '/home/willend/micromamba/share/mcxtrace/resources/data/Mo.lau' (Table_Read_Offset) Single_crystal: sampleF: Mo.lau structure a=3.147 b=3.147 c=3.147 aa=90 bb=90 cc=90 V0=31.1667 FluoCrystal: sampleF: Read 1480 reflections from file 'Mo.lau' Direct space lattice orientation: Vc=31.1667 [Angs^3] a = [0 3.147 1.92698e-16] b = [0 0 3.147] c = [3.147 1.92698e-16 1.92698e-16] Reciprocal space lattice orientation: a* = [-1.22254e-16 1.99656 0] b* = [-1.22254e-16 -1.22254e-16 1.99656] c* = [1.99656 0 0] sampleF: Material Mo mass fractions: | 1e+02 %: Z= 42 Mo 96 [g/mol] 10.2 [g/cm3] sampleF: Material Mo M=95.95 [g/mol] density=10.22 [g/cm3] rho=0.0641441 [at/Angs-3] WARNING: FluoCrystal: sampleF: The target is not defined. Using 4PI for fluorescence. FluoG: Material Mo mass fractions: | 1e+02 %: Z= 42 Mo 96 [g/mol] 10.2 [g/cm3] FluoG: Material Mo M=95.95 [g/mol] density=10.22 [g/cm3] rho=0.0641441 [at/Angs-3] Fluorescence: FluoG: The target is not defined. Using 4PI. Opening input file '/home/willend/micromamba/share/mcxtrace/resources/data/Mo.lau' (Table_Read_Offset) Single_crystal: SX: Mo.lau structure a=3.147 b=3.147 c=3.147 aa=90 bb=90 cc=90 V0=31.1667 Single_crystal: SX: Read 1480 reflections from file 'Mo.lau' Single_crystal: SX: Vc=31.1667 [Angs^3] sigma_inc=0 [barn] reflections=Mo.lau Direct space lattice orientation: a = [0 3.147 1.92698e-16] b = [0 0 3.147] c = [3.147 1.92698e-16 1.92698e-16] Reciprocal space lattice orientation: a* = [-1.22254e-16 1.99656 0] b* = [-1.22254e-16 -1.22254e-16 1.99656] c* = [1.99656 0 0] NOTE: CPU COMPONENT grammar activated: 1) "FUNNEL" raytrace algorithm enabled. 2) Any SPLIT's are dynamically allocated based on available buffer size. Detector: psd4pi_I=4.87068e-13 psd4pi_ERR=1.76704e-15 psd4pi_N=985939 "psd4pi.dat" Detector: psd_Diff_I=6.29178e-14 psd_Diff_ERR=1.41052e-15 psd_Diff_N=25233 "psd4pi_diff.dat" INFO: Placing instr file copy Test_SX.instr in dataset 2 INFO: Placing generated c-code copy Test_SX.c in dataset 2