loo.py/runComposition at main · asprediatribe/loo.py · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
#!/bin/bash

rm composition.temp
echo -e "Name \tTotalMol \tH \tB \tC \tO \tF \tN \tP \tS \tCl \tAl \tSi \tP \tZn \tCu \tCo \tTi \tZr \tCr \tNi" >> ./composition.temp

for filename in ~/RASPA/simulations/share/raspa/structures/cif/*.cif
    do


    #N_C=0; N_O=0; N_N=0; N_H=0;
    #Cfrac=0; Nfrac=0; Nfrac=0; Hfrac=0;
    symbol=(H B C O F N P S Cl Al Si P Zn Cu Co Ti Zr Cr)
    #"       H      B      C       O      F       N        P        S     Cl     Al     Si      P     Zn     Cu     Br     Co     Ti     Zr     Cr	Ni
    mass=(1.00784 10.811 12.0107 15.999 18.998 14.0067 30.973762 32.065 35.453 26.982 28.086 30.974 65.380 63.546 79.904 58.933 47.867 91.224 51.9961 58.6934)
    n=(0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0)
    massfrac=(0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0)
    #IFS=' ' read -a array <<< "$formula"
    TotalMass=0
    TotalMol=0

    for i in {0..18}
    do

        n[i]=$(grep -o " ${symbol[i]} " "$filename" | wc -l)
        TotalMol=$(echo "${n[i]}+$TotalMol" |  bc -l )

        #m[i]=$(echo "${mass[i]}*${n[i]}" |  bc -l )
        #TotalMass=$(echo "${m[i]}+$TotalMass" |  bc -l )

        #echo "${symbol[i]} ${n[i]} ${massfrac[i]}"
        done


    COFname=$(basename "$filename" .cif)
    echo "$COFname"
    echo -ne "\n~$COFname~\t" >> ./composition.temp
    echo -ne "$TotalMol\t"  >> ./composition.temp

    for i in {0..16}
    do

        molarfrac[i]=$(echo "${n[i]}/$TotalMol" |  bc -l )
        #massfrac[i]=$(echo "${m[i]}/$TotalMass" |  bc -l )

        echo -ne "${molarfrac[i]}\t"  >> ./composition.temp
        #echo -ne "${massfrac[i]}\t" >> ./composition.temp
        done
done