bash - 通过 Bash 脚本运行 Pymol 控制台命令

Question

我想通过 bash 脚本在 pymol 控制台中运行命令。我该怎么做？下面是我的代码，但它不起作用。

#!/bin/bash
##
## PyMOL startup script
##

# Set PYMOL_PATH to point to this directory
export PYMOL_PATH="$(dirname "$(readlink -f "$0")")"

# other environment variables
export PYTHONHOME=$PYMOL_PATH/ext
export PYTHONPATH=$PYTHONHOME/lib/python2.7:$PYTHONHOME/lib/python2.7 /lib-tk:$PYTHONPATH
export LD_LIBRARY_PATH=$PYMOL_PATH/ext/lib:$LD_LIBRARY_PATH
export LANG=C

# binary executable
exec $PYMOL_PATH/pymol.exe "$@"
exec cmd.load("1a4g.pdb") 
exec cmd.quit()

Answer 1

您可以在 bash 脚本中创建一个 PyMOL 脚本:

#!/bin/bash

$PROT1="1a4g"
$PROT2="1ogg"

#create the script
echo "fetch $PROT1
fetch $PROT2
select *" > script.pml

# GO!
pymol script.pml

或者，如果您想从 pymol 本身内部启动脚本 ( PyMOL wiki )