Question

我写了下面显示的脚本，我已经提到了我的预期，并且我也提到了我得到的错误。谁能帮我？

脚本：

for {set x 0} {$x <= 80} {incr x [expr {+20}]} {
    puts "pdb ./$x.a.pdb;"
    puts "pdb ./$x.b.pdb;"
    puts "pdb ./$x.ab.pdb;"
    for {set i 0} {$i < 15} {incr i} {
        puts "A$x = [measure sasa 1.4 [atomselect $i "all"]] >> 1.dat" }
    for {set j 1} {$j < 15} {incr j} {
        puts "B$x = [measure sasa 1.4 [atomselect $j "all"]] >> 1.dat"}
    for {set k 2} {$k < 15} {incr k} {
        puts "AB$x = [measure sasa 1.4 [atomselect $k "all"]] >>1.dat"}
}

我得到的输出：

invalid command name "atomselect"
    while executing
"atomselect $i "all""
    ("for" body line 6)
    invoked from within
"for {set x 0} {$x <= 80} {incr x [expr {+20}]} {
    puts "pdb ./$x.a.pdb;"
    puts "pdb ./$x.b.pdb;"
    puts "pdb ./$x.ab.pdb;"
    for {set i 0} {$i < 15} {incr i..."
    (file "try.tcl" line 1)

预期产出：

 pdb ./0.a.pdb;
 pdb ./0.b.pdb;
 pdb ./0.ab.pdb;
 A0 = [measure sasa 1.4 [atomselect 0 "all"]] >> 1.dat
 B0 = [measure sasa 1.4 [atomselect 1 "all"]] >> 1.dat
 AB0 = [measure sasa 1.4 [atomselect 2 "all"]] >> 1.dat
 pdb ./20.a.pdb;
 pdb ./20.b.pdb;
 pdb ./20.ab.pdb;
 A20 = [measure sasa 1.4 [atomselect 3 "all"]] >> 1.dat
 B20 = [measure sasa 1.4 [atomselect 4 "all"]] >> 1.dat
 AB20 = [measure sasa 1.4 [atomselect 5 "all"]] >> 1.dat
 pdb ./40.a.pdb;
 pdb ./40.b.pdb;
 pdb ./40.ab.pdb;
 A40 = [measure sasa 1.4 [atomselect 6 "all"]] >> 1.dat
 B40 = [measure sasa 1.4 [atomselect 7 "all"]] >> 1.dat
 AB40 = [measure sasa 1.4 [atomselect 8 "all"]] >> 1.dat
 pdb ./60.a.pdb;
 pdb ./60.b.pdb;
 pdb ./60.ab.pdb;
 A60 = [measure sasa 1.4 [atomselect 9 "all"]] >> 1.dat
 B60 = [measure sasa 1.4 [atomselect 10 "all"]] >> 1.dat
 AB60 = [measure sasa 1.4 [atomselect 11 "all"]] >> 1.dat

Answer 1

for循环不是问题：方括号是Tcl的“命令替换”语法（如shell中的反引号或$(...)）。你需要逃避开放的方括号（和内部引号）

puts "A$x = \[measure sasa 1.4 \[atomselect $i \"all\"]] >> 1.dat"

或使用format命令

puts [format {A%d = [measure sasa 1.4 [atomselect %d "all"]] >> 1.dat} $x $i]

我在第二个例子中使用花括号来显示Tcl的其他非插值引号（如shell的单引号）。

使用tcl的多个for循环

1 个答案: