wfn=*.fchk
[weak]
%process
    nci
%command
#!/bin/bash
# NCI
cat > nci.vmd <<'EOF'
mol new func1.cub
mol addfile func2.cub
mol delrep 0 top
mol representation CPK 1.0 0.3 18.0 16.0
mol addrep top
mol representation Isosurface 0.50000 1 0 0 1 1
mol color Volume 0
mol addrep top
mol scaleminmax top 1 -0.05 0.05
color scale method BGR
color Display Background white
axes location Off
display depthcue off
display rendermode GLSL
light 3 on
material change specular Opaque 0.300000
EOF

echo vmd -e nci.vmd > nci.bat

mkdir -p ${input}_nci
mv -f ${output} ${input}_nci
mv -f nci.bat nci.vmd ${input}_nci
mv -f func1.cub func2.cub ${input}_nci
mv -f dislin.png ${input}_nci
mv -f output.txt ${input}_nci 
end


# Bundled by bane dysta
# ConfDir: D:\program\Banewfn\conf

#>>> BANEWFN_INLINE_CONF_BEGIN weak
## bundled module: weak
# # 主逻辑
# [main]
# 20
# 
# [nci]
# 1
# ${grid:-2}
# 1
# 2
# 3
# 0
# 
# [iri]
# 4
# ${grid:-2}
# 1
# 2
# 3
# 0
# 
# [igm]
# 10
# 1
# a
# ${denstiy:-2}        # 1=hirshfeld 2=promolecular
# ${grid:-2}
# 1
# 2
# 3
# 0
# 
# [igmh]
# 10
# 1
# a
# ${grid:-2}
# 1
# 2
# 3
# 0
# 
# [igmh_f2]
# 10
# 2
# ${frag1:-}
# ${frag2:-}
# ${grid:-2}
# 1
# 2
# 3
# 0
# 
# # 退出
# [quit]
# 0
# q
#<<< BANEWFN_INLINE_CONF_END weak