在VMD中画振动模式 - 计算化学公社

set filename xxx.log
set NoMode 0
set counter [expr $NoMode / 3]
set res [expr $NoMode % 3]
#Scale factor of arrow length
set sclfac 20
#Radius of arrow
set rad 0.1
#Color of arrow
set color yellow
#Criterion of drawing arrow
set crit 0.1
# Load atomic forces
set myfile [open $filename r]
while { [gets $myfile line] >=0 } {
if {[string first "Harmonic frequencies" $line] != -1} {
break
}
}
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line
gets $myfile line;#如果同时算了Raman之类还要额外加一行gets $myfile line，因为会多一行数据
set natm [molinfo top get numatoms]
set nmode [expr $natm * 3 - 6]
set k 0
while { [gets $myfile line] >=0 } {
if {[string first "Atom" $line] != -1} {
set k [expr $k + 1]
}
if {$k >= $counter} {
break
}
}
if {$res != 1} {
for {set i 1} {$i <= $natm} {incr i} {
gets $myfile line
scan $line "%d %d %f %f %f %f %f %f %f %f %f" itmp jtmp fx($i) fy($i) fz($i) dd ee ff gg hh ii
}
} elseif {$res != 2} {
for {set i 1} {$i <= $natm} {incr i} {
gets $myfile line
scan $line "%d %d %f %f %f %f %f %f %f %f %f" itmp jtmp aa bb cc fx($i) fy($i) fz($i) gg hh ii
}
} elseif {$res != 0} {
for {set i 1} {$i <= $natm} {incr i} {
gets $myfile line
scan $line "%d %d %f %f %f %f %f %f %f %f %f" itmp jtmp aa bb cc dd ee ff fx($i) fy($i) fz($i)
}
}
close $myfile
set maxf 0
for {set i 1} {$i<=$natm} {incr i} {
set norm [expr sqrt($fx($i)**2+$fy($i)**2+$fz($i)**2)]
if {$norm>$maxf} {set maxf $norm}
}
source drawarrow.tcl
draw delete all
draw color $color
for {set i 1} {$i<=$natm} {incr i} {
set norm [expr sqrt($fx($i)**2+$fy($i)**2+$fz($i)**2)]
if {$norm>[expr $crit*$maxf]} {
drawarrow "serial $i" $fx($i) $fy($i) $fz($i) $sclfac $rad 0
}
}

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