added plot scripts

git-svn-id: http://qboxcode.org/svn/qb/trunk@1418 cba15fb0-1239-40c8-b417-11db7ca47a34

util/cell.plt

+#!/bin/bash
+# cell.plt: plot cell parameters during an MD simulation
+gnuplot -persist <<EOF
+plot "<grep -h -A3 '<unit_cell' $* | grep a=" u 2 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep a=" u 3 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep a=" u 4 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep b=" u 2 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep b=" u 3 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep b=" u 4 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep c=" u 2 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep c=" u 3 w l, \
+     "<grep -h -A3 '<unit_cell' $* | grep c=" u 4 w l, 0
+fit ax "<grep -h -A3 '<unit_cell' $* | grep a=" u 0:2 via ax
+fit ay "<grep -h -A3 '<unit_cell' $* | grep a=" u 0:3 via ay
+fit az "<grep -h -A3 '<unit_cell' $* | grep a=" u 0:4 via az
+fit bx "<grep -h -A3 '<unit_cell' $* | grep b=" u 0:2 via bx
+fit by "<grep -h -A3 '<unit_cell' $* | grep b=" u 0:3 via by
+fit bz "<grep -h -A3 '<unit_cell' $* | grep b=" u 0:4 via bz
+fit cx "<grep -h -A3 '<unit_cell' $* | grep c=" u 0:2 via cx
+fit cy "<grep -h -A3 '<unit_cell' $* | grep c=" u 0:3 via cy
+fit cz "<grep -h -A3 '<unit_cell' $* | grep c=" u 0:4 via cz
+print "avg a: ", ax, ay, az
+print "avg b: ", bx, by, bz
+print "avg c: ", cx, cy, cz
+EOF

util/econst.plt

+#!/bin/bash
+# econst.plt: plot <econst> in one or more MD simulations
+# use: econst.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+fit a*x+b "<grep -h econst $*" u 0:2 via a,b
+fit c "<grep -h econst $*" u 0:2 via c
+p "<grep -h econst $*" u 2 w l, a*x+b, c
+print "Econst_avg=",c,"   dE/dt=",a
+EOF

util/econst_cmp.plt

+#!/bin/bash
+# econst_cmp.plt: compare <econst> in two MD simulations
+# use: econst_cmp.plt mdrun1.r mdrun2.r
+gnuplot -persist <<EOF
+plot "<grep '<econst>' $1" u 2 w l, "<grep '<econst>' $2" u 2 w l
+EOF

util/econste.plt

+#!/bin/bash
+# econste.plt: plot <econst> and <etotal> in one or more MD simulations
+# use: econste.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+p "<grep -h econst $*" u 2 w l, "<grep -h '<etotal>' $*" u 2 w l
+EOF

util/econste_cmp.plt

+#!/bin/bash
+# econste_cmp.plt: compare <econst> and <etotal> in two MD simulations
+# use: econste_cmp.plt mdrun1.r mdrun2.r
+gnuplot -persist <<EOF
+p "<grep -h econst $1" u 2 w l, "<grep -h '<etotal>' $1" u 2 w l, \
+  "<grep -h econst $2" u 2 w l, "<grep -h '<etotal>' $2" u 2 w l
+
+EOF

util/etotal.plt

+#!/bin/bash
+# etotal.plt: plot <etotal> in one or more simulations
+# use: etotal.plt run1.r [run2.r ...]
+gnuplot -persist <<EOF
+plot "<grep -h '<etotal>' $*" u 2 w l
+EOF

util/etotal_cmp.plt

+#!/bin/bash
+# etotal_cmp.plt: compare <etotal> in two MD simulations
+# use: etotal_cmp.plt mdrun1.r mdrun2.r
+gnuplot -persist <<EOF
+set grid
+plot "<grep '<etotal>' $1" u 2 w l, "<grep '<etotal>' $2" u 2 w l
+EOF

util/etotal_int.plt

+#!/bin/bash
+# etotal_int.plt: plot <etotal_int> in one or more simulations
+# use: etotal_int.plt run1.r  [run2.r ...]
+gnuplot -persist <<EOF
+plot "<grep -h etotal $*" u 2 w l
+EOF

util/etotal_int_cmp.plt

+#!/bin/bash
+# etotal_int_cmp.plt: compare <etotal_int> in two simulations
+# use: etotal_int_cmp.plt run1.r run2.r
+gnuplot -persist <<EOF
+plot "<grep '<etotal_int>' $1" u 2 w l, "<grep '<etotal_int>' $2" u 2 w l
+EOF

util/force.plt

+#!/bin/bash
+# force.plt: plot all components of ionic forces in one or more simulations
+# use: force.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+p "<grep -h force $*" u 2, "" u 3, "" u 4, 0
+EOF

util/sigma.plt

+#!/bin/bash
+# sigma.plt: plot stress tensor components in one or more simulations
+# use: sigma.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+plot "<grep -h sigma_xx $*" u 2 w l, "<grep -h sigma_yy $*" u 2 w l, \
+"<grep -h sigma_zz $*" u 2 w l, "<grep -h sigma_xy $*" u 2 w l, \
+"<grep -h sigma_yz $*" u 2 w l, "<grep -h sigma_xz $*" u 2 w l, 0
+fit sxx "<grep -h '<sigma_xx' $*" u 0:2 via sxx
+fit syy "<grep -h '<sigma_yy' $*" u 0:2 via syy
+fit szz "<grep -h '<sigma_zz' $*" u 0:2 via szz
+fit sxy "<grep -h '<sigma_xy' $*" u 0:2 via sxy
+fit syz "<grep -h '<sigma_yz' $*" u 0:2 via syz
+fit sxz "<grep -h '<sigma_xz' $*" u 0:2 via sxz
+print "avg sxx: ", sxx
+print "avg syy: ", syy
+print "avg szz: ", szz
+print "avg sxy: ", sxy
+print "avg syz: ", syz
+print "avg sxz: ", sxz
+EOF

util/temp_ion.plt

+#!/bin/bash
+# temp_ion.plt: plot <temp_ion> in one or more MD simulations
+# use: temp_ion.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+fit a*x+b "<grep -h temp_ion $*" u 0:2 via a,b
+fit c "<grep -h temp_ion $*" u 0:2 via c
+p "<grep -h temp_ion $*" u 2 w l, a*x+b, c
+ print "Tavg=",c,"   dT/dt=",a
+EOF

util/volume.plt

+#!/bin/bash
+# volume.plt: plot the unit cell volume during one or more MD simulations
+# use: volume.plt mdrun1.r [mdrun2.r ...]
+gnuplot -persist <<EOF
+set grid
+plot "<grep -h '<unit_cell_volume>' $*" u 2 w l
+EOF