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clean up whitespaces [ci skip]

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danielque
2019-08-08 17:12:22 +02:00
parent 204363744e
commit ba3f79095e
1 changed files with 20 additions and 20 deletions
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40
tutorials/cfdemSolverRhoPimpleChem/SingleParticleCases/30CO6H2_Hematite/DEM/in.liggghts_run
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@ -51,8 +51,8 @@ fix cfd2 all couple/cfd/force
fix cfd3 all couple/cfd/chemistry n_species 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2 fix cfd3 all couple/cfd/chemistry n_species 5 species_names H2 H2O CO CO2 N2 n_diff 2 diffusant_names CO H2
# Activate for 3-layer unreacted core shrink model # Activate for 3-layer unreacted core shrink model
fix cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 kch2 0.375161 screen no nevery 1 fix cfd5 all chem/shrink/core speciesA CO molMassA 0.02801 speciesC CO2 molMassC 0.04401 kch2 0.375161 screen no nevery 1
fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 kch2 0.0044738 screen no nevery 1 fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molMassC 0.01801 kch2 0.0044738 screen no nevery 1
#0.34 #0.34
#0.06 #0.06
@ -61,12 +61,12 @@ fix cfd6 all chem/shrink/core speciesA H2 molMassA 0.00202 speciesC H2O molM
fix k0_CO all property/global k0_cfd5 vector 17 25 2700 fix k0_CO all property/global k0_cfd5 vector 17 25 2700
fix Ea_CO all property/global Ea_cfd5 vector 69488 73674 113859 fix Ea_CO all property/global Ea_cfd5 vector 69488 73674 113859
fix k0_H2 all property/global k0_cfd6 vector 30 23 160 fix k0_H2 all property/global k0_cfd6 vector 30 23 160
fix Ea_H2 all property/global Ea_cfd6 vector 63627 71162 92092 fix Ea_H2 all property/global Ea_cfd6 vector 63627 71162 92092
# particle porosity/tortuosity/pore diameter # particle porosity/tortuosity/pore diameter
fix porosity all property/atom porosity_ vector yes no no 0.598 0.2122 0.0399 0.02 fix porosity all property/atom porosity_ vector yes no no 0.598 0.2122 0.0399 0.02
fix tortuosity all property/global tortuosity_ scalar 3 fix tortuosity all property/global tortuosity_ scalar 3
fix pore_diameter all property/global pore_diameter_ scalar 1e-6 fix pore_diameter all property/global pore_diameter_ scalar 1e-6
# Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active) # Material properties for unreacted chemical shrink core (activate only when chem/shrink/core is active)
@ -77,17 +77,17 @@ fix molMass all property/global molMass_all vector 0.055845 0.071844 0.23153
fix layerRelRad all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98 fix layerRelRad all property/atom relRadii vector yes no no 1.0 0.998 0.995 0.98
# define fix for mass layer - initial testing # define fix for mass layer - initial testing
fix massLayer all property/atom massLayer vector no no no 0. 0. 0. 0. fix massLayer all property/atom massLayer vector no no no 0. 0. 0. 0.
## debug fixes ## ## debug fixes ##
# fix to compute fracRed # fix to compute fracRed
fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0. fix fracRed all property/atom fracRed_all vector yes no no 0. 0. 0.
fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0. fix rhoeff all property/atom rhoeff vector yes no no 0. 0. 0. 0.
fix Aterm all property/atom Aterm vector yes no no 0. 0. 0. fix Aterm all property/atom Aterm vector yes no no 0. 0. 0.
fix Bterm all property/atom Bterm vector yes no no 0. 0. 0. fix Bterm all property/atom Bterm vector yes no no 0. 0. 0.
fix Massterm all property/atom Massterm scalar yes no no 0. fix Massterm all property/atom Massterm scalar yes no no 0.
fix effDiffBinary all property/atom effDiffBinary vector yes no no 0. 0. 0. fix effDiffBinary all property/atom effDiffBinary vector yes no no 0. 0. 0.
fix effDiffKnud all property/atom effDiffKnud vector yes no no 0. 0. 0. fix effDiffKnud all property/atom effDiffKnud vector yes no no 0. 0. 0.
# apply nve integration to all particles that are inserted as single particles # apply nve integration to all particles that are inserted as single particles
# fix integr all nve/sphere # fix integr all nve/sphere
@ -114,48 +114,48 @@ fix redRad4 all ave/time 1000 1 1000 c_layerRad4 file relRad4.dat
#### give information to file #### give information to file
compute Aterm_red all reduce sum f_Aterm[1] f_Aterm[2] f_Aterm[3] compute Aterm_red all reduce sum f_Aterm[1] f_Aterm[2] f_Aterm[3]
fix Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3] fix Aterm1 all ave/time 100 1 100 c_Aterm_red[1] c_Aterm_red[2] c_Aterm_red[3]
variable a1 equal f_Aterm1[1] variable a1 equal f_Aterm1[1]
variable a2 equal f_Aterm1[2] variable a2 equal f_Aterm1[2]
variable a3 equal f_Aterm1[3] variable a3 equal f_Aterm1[3]
compute Bterm_red all reduce sum f_Bterm[1] f_Bterm[2] f_Bterm[3] compute Bterm_red all reduce sum f_Bterm[1] f_Bterm[2] f_Bterm[3]
fix Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3] fix Bterm1 all ave/time 100 1 100 c_Bterm_red[1] c_Bterm_red[2] c_Bterm_red[3]
variable b1 equal f_Bterm1[1] variable b1 equal f_Bterm1[1]
variable b2 equal f_Bterm1[2] variable b2 equal f_Bterm1[2]
variable b3 equal f_Bterm1[3] variable b3 equal f_Bterm1[3]
compute Massterm_red all reduce sum f_Massterm compute Massterm_red all reduce sum f_Massterm
fix Massterm1 all ave/time 100 1 100 c_Massterm_red fix Massterm1 all ave/time 100 1 100 c_Massterm_red
variable mt1 equal f_Massterm1 variable mt1 equal f_Massterm1
compute fracRedTerm all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3] compute fracRedTerm all reduce sum f_fracRed[1] f_fracRed[2] f_fracRed[3]
fix fracRed1 all ave/time 100 1 100 c_fracRedTerm[1] c_fracRedTerm[2] c_fracRedTerm[3] fix fracRed1 all ave/time 100 1 100 c_fracRedTerm[1] c_fracRedTerm[2] c_fracRedTerm[3]
variable fr1 equal f_fracRed1[1] variable fr1 equal f_fracRed1[1]
variable fr2 equal f_fracRed1[2] variable fr2 equal f_fracRed1[2]
variable fr3 equal f_fracRed1[3] variable fr3 equal f_fracRed1[3]
compute effDiffBinary_red all reduce sum f_effDiffBinary[1] f_effDiffBinary[2] f_effDiffBinary[3] compute effDiffBinary_red all reduce sum f_effDiffBinary[1] f_effDiffBinary[2] f_effDiffBinary[3]
fix effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3] fix effDiffBinary1 all ave/time 1000 1 1000 c_effDiffBinary_red[1] c_effDiffBinary_red[2] c_effDiffBinary_red[3]
variable dij1 equal f_effDiffBinary1[1] variable dij1 equal f_effDiffBinary1[1]
variable dij2 equal f_effDiffBinary1[2] variable dij2 equal f_effDiffBinary1[2]
variable dij3 equal f_effDiffBinary1[3] variable dij3 equal f_effDiffBinary1[3]
compute effDiffKnud_red all reduce sum f_effDiffKnud[1] f_effDiffKnud[2] f_effDiffKnud[3] compute effDiffKnud_red all reduce sum f_effDiffKnud[1] f_effDiffKnud[2] f_effDiffKnud[3]
fix effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3] fix effDiffKnud1 all ave/time 1000 1 1000 c_effDiffKnud_red[1] c_effDiffKnud_red[2] c_effDiffKnud_red[3]
variable dik1 equal f_effDiffKnud1[1] variable dik1 equal f_effDiffKnud1[1]
variable dik2 equal f_effDiffKnud1[2] variable dik2 equal f_effDiffKnud1[2]
variable dik3 equal f_effDiffKnud1[3] variable dik3 equal f_effDiffKnud1[3]
compute porosity_red all reduce sum f_porosity[1] f_porosity[2] f_porosity[3] f_porosity[4] compute porosity_red all reduce sum f_porosity[1] f_porosity[2] f_porosity[3] f_porosity[4]
fix porosity1 all ave/time 1000 1 1000 c_porosity_red[1] c_porosity_red[2] c_porosity_red[3] c_porosity_red[4] fix porosity1 all ave/time 1000 1 1000 c_porosity_red[1] c_porosity_red[2] c_porosity_red[3] c_porosity_red[4]
variable p1 equal f_porosity1[1] variable p1 equal f_porosity1[1]
variable p2 equal f_porosity1[2] variable p2 equal f_porosity1[2]
variable p3 equal f_porosity1[3] variable p3 equal f_porosity1[3]
variable p4 equal f_porosity1[4] variable p4 equal f_porosity1[4]
compute mass_layer all reduce sum f_massLayer[1] f_massLayer[2] f_massLayer[3] f_massLayer[4] compute mass_layer all reduce sum f_massLayer[1] f_massLayer[2] f_massLayer[3] f_massLayer[4]
fix massLayerPrintout all ave/time 100 1 100 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4] fix massLayerPrintout all ave/time 100 1 100 c_mass_layer[1] c_mass_layer[2] c_mass_layer[3] c_mass_layer[4]
variable mL1 equal f_massLayerPrintout[1] variable mL1 equal f_massLayerPrintout[1]
variable mL2 equal f_massLayerPrintout[2] variable mL2 equal f_massLayerPrintout[2]
variable mL3 equal f_massLayerPrintout[3] variable mL3 equal f_massLayerPrintout[3]