Révision 11
| examples/Test/Dep_tscan_m (revision 11) | ||
|---|---|---|
| 1 | 1 |
#!/bin/bash |
| 2 | 2 |
export LANG=C |
| 3 |
if [ $# -lt 3 ]; then
|
|
| 3 |
if [ $# -lt 1 ]; then
|
|
| 4 | 4 |
echo "Use: $0 File.out [PES] [T]" |
| 5 | 5 |
exit |
| 6 | 6 |
fi |
| ... | ... | |
| 25 | 25 |
set pointsize 2 |
| 26 | 26 |
unset key |
| 27 | 27 |
EOF |
| 28 |
let ItM=ItMax-1
|
|
| 28 |
let ItM=ItMax-2
|
|
| 29 | 29 |
for i in `seq 0 $ItM` |
| 30 | 30 |
do |
| 31 | 31 |
xyz2scan ${Nom}_cart.${i} > /dev/null
|
| ... | ... | |
| 33 | 33 |
cat <<EOF >> $NomGplot |
| 34 | 34 |
set multiplot |
| 35 | 35 |
set origin 0.,0. |
| 36 |
set size 0.5 |
|
| 36 |
set size 0.5,1.
|
|
| 37 | 37 |
clear |
| 38 | 38 |
set xrange [1.:2.5] |
| 39 | 39 |
set yrange [-10:190] |
| 40 |
plot "HCN_irc.dat" u 1:3 w l |
|
| 40 |
plot "HCN_irc.dat" u 1:3 w l ls 1
|
|
| 41 | 41 |
EOF |
| 42 | 42 |
if [ "$PES" != "" ]; then |
| 43 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> $NomGplot
|
|
| 43 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) t \"\" w l ls 2" >> $NomGplot
|
|
| 44 | 44 |
fi |
| 45 | 45 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 46 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 47 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
|
| 46 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 47 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
|
|
| 48 | 48 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 49 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 50 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
|
| 49 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 50 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
|
|
| 51 | 51 |
else |
| 52 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 52 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 53 | 53 |
fi |
| 54 | 54 |
if [ "$Tgt" != "" ]; then |
| 55 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >> $NomGplot
|
|
| 55 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 4" >> $NomGplot
|
|
| 56 | 56 |
fi |
| 57 | 57 |
cat <<EOF >> $NomGplot |
| 58 | 58 |
set origin .505,0. |
| 59 |
# set size 0.5 |
|
| 59 |
# set size 0.5,1.
|
|
| 60 | 60 |
clear |
| 61 | 61 |
set yrange $yr |
| 62 | 62 |
set xrange [-10:190] |
| 63 | 63 |
EOF |
| 64 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp" >> $NomGplot
|
|
| 64 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
|
|
| 65 | 65 |
echo "unset multiplot" >> $NomGplot |
| 66 | 66 |
echo "pause -1" >> $NomGplot |
| 67 | 67 |
done |
| 68 |
let i=ItMax |
|
| 68 |
let i=ItMax-1
|
|
| 69 | 69 |
xyz2scan ${Nom}_cart.${i} > /dev/null
|
| 70 | 70 |
mv Scan.dat ${Nom}_${i}.dat
|
| 71 | 71 |
cat <<EOF >> $NomGplot |
| 72 | 72 |
set multiplot |
| 73 | 73 |
set origin 0.,0. |
| 74 |
# set size 0.5 |
|
| 74 |
# set size 0.5,1.
|
|
| 75 | 75 |
clear |
| 76 | 76 |
set xrange [1.:2.5] |
| 77 | 77 |
set yrange [-10:190] |
| 78 |
plot "HCN_irc.dat" u 1:3 w l
|
|
| 78 |
plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1
|
|
| 79 | 79 |
EOF |
| 80 | 80 |
if [ "$PES" != "" ]; then |
| 81 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> $NomGplot
|
|
| 81 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) t \"\" w l ls 2" >> $NomGplot
|
|
| 82 | 82 |
fi |
| 83 | 83 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 84 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 85 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
|
| 84 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 85 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
|
|
| 86 | 86 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 87 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 88 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
|
| 87 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 88 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
|
|
| 89 | 89 |
else |
| 90 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 90 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 91 | 91 |
fi |
| 92 | 92 |
cat <<EOF >> $NomGplot |
| 93 | 93 |
set origin .505,0. |
| 94 |
# set size 0.5 |
|
| 94 |
# set size 0.5,1.
|
|
| 95 | 95 |
clear |
| 96 | 96 |
set yrange $yr |
| 97 | 97 |
set xrange [-10:190] |
| 98 | 98 |
EOF |
| 99 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp" >> $NomGplot
|
|
| 99 |
echo "plot \"${Nom}_${i}.dat\" u 3:4 t \"E\" w lp ls 1" >> $NomGplot
|
|
| 100 | 100 |
echo "unset multiplot" >> $NomGplot |
| 101 | 101 |
echo "pause -1" >> $NomGplot |
| 102 | 102 |
|
| 103 | 103 |
chmod u+x ./$NomGplot |
| 104 |
echo "./$NomGplot to see the path" |
|
| 104 |
echo "./$NomGplot to see the path" |
|
| examples/Test/Dep_tscan_movie (revision 11) | ||
|---|---|---|
| 51 | 51 |
unset key |
| 52 | 52 |
set term $DefTerm |
| 53 | 53 |
EOF |
| 54 |
let ItM=ItMax-1
|
|
| 54 |
let ItM=ItMax-2
|
|
| 55 | 55 |
for i in `seq 0 $ItM` |
| 56 | 56 |
do |
| 57 | 57 |
xyz2scan ${Nom}${ExtF}.${i} > /dev/null
|
| 58 | 58 |
mv Scan.dat ${Nom}_${i}.dat
|
| 59 |
echo "plot \"HCN_irc.dat\" u 1:3 w l lw 2" >> ${NGplot}
|
|
| 59 |
echo "plot \"HCN_irc.dat\" u 1:3 w l ls 1" >> ${NGplot}
|
|
| 60 | 60 |
if [ "$PES" != "" ]; then |
| 61 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> ${NGplot}
|
|
| 61 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l ls 2" >> ${NGplot}
|
|
| 62 | 62 |
fi |
| 63 | 63 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 64 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 1" >> ${NGplot}
|
|
| 65 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 1" >> ${NGplot}
|
|
| 64 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> ${NGplot}
|
|
| 65 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> ${NGplot}
|
|
| 66 | 66 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 67 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 1" >> ${NGplot}
|
|
| 68 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 1" >> ${NGplot}
|
|
| 67 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> ${NGplot}
|
|
| 68 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> ${NGplot}
|
|
| 69 | 69 |
else |
| 70 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 1" >> ${NGplot}
|
|
| 70 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> ${NGplot}
|
|
| 71 | 71 |
fi |
| 72 | 72 |
if [ "$Tgt" != "" ]; then |
| 73 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >> ${NGplot}
|
|
| 73 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 4" >> ${NGplot}
|
|
| 74 | 74 |
fi |
| 75 | 75 |
IMov=`echo $i | awk '{ It="000" $1; l=length(It); print substr(It,l-2,3)}' `
|
| 76 | 76 |
cat <<EOF >> ${NGplot}
|
| ... | ... | |
| 82 | 82 |
set term $DefTerm |
| 83 | 83 |
EOF |
| 84 | 84 |
done |
| 85 |
let i=ItMax |
|
| 85 |
let i=ItMax-1
|
|
| 86 | 86 |
awk -f $WDir/Path2dat.awk ${Nom}.${i} > ${Nom}_${i}.dat
|
| 87 |
echo "plot \"HCN_irc.dat\" u 1:3 w l lw 2" >> ${NGplot}
|
|
| 87 |
echo "plot \"HCN_irc.dat\" u 1:3 w l ls 1" >> ${NGplot}
|
|
| 88 | 88 |
if [ "$PES" != "" ]; then |
| 89 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> ${NGplot}
|
|
| 89 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l ls 2" >> ${NGplot}
|
|
| 90 | 90 |
fi |
| 91 | 91 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 1" >> ${NGplot}
|
| 92 | 92 |
IMov=`echo $i | awk '{ It="000" $1; l=length(It); print substr(It,l-2,3)}' `
|
| examples/Test/Dep_tscan_p (revision 11) | ||
|---|---|---|
| 58 | 58 |
clear |
| 59 | 59 |
set xrange [1.:2.5] |
| 60 | 60 |
set yrange [-10:190] |
| 61 |
plot "HCN_irc.dat" u 1:3 w l
|
|
| 61 |
plot "HCN_irc.dat" u 1:3 t "IRC" w l ls 1
|
|
| 62 | 62 |
EOF |
| 63 | 63 |
if [ "$PES" != "" ]; then |
| 64 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> $NomGplot
|
|
| 64 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) t \"\" w l ls 2" >> $NomGplot
|
|
| 65 | 65 |
fi |
| 66 | 66 |
if [ "$Ext" = "_cart" ]; then |
| 67 | 67 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 68 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 69 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
|
| 68 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 69 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 t \"Spline\" w l ls 5" >> $NomGplot
|
|
| 70 | 70 |
elif [ -s ${Nom}_dbgtgt.${i} ]; then
|
| 71 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 72 |
echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
|
| 71 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 72 |
echo "replot \"${Nom}_dbgtgt.${i}\" u 2:(\$4*180./pi) t \"Tangents\" w l ls 4" >> $NomGplot
|
|
| 73 | 73 |
else |
| 74 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 74 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 75 | 75 |
fi |
| 76 | 76 |
else |
| 77 | 77 |
if [ -s ${Nom}_spline_${i}.dat ]; then
|
| 78 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 79 |
echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp" >> $NomGplot
|
|
| 78 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 79 |
echo "replot \"${Nom}_spline_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 80 | 80 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 81 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 82 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l" >> $NomGplot
|
|
| 81 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 82 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 1:3 w l ls 4" >> $NomGplot
|
|
| 83 | 83 |
else |
| 84 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 84 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 85 | 85 |
fi |
| 86 | 86 |
fi |
| 87 | 87 |
if [ "$Tgt" != "" ]; then |
| 88 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l" >> $NomGplot
|
|
| 88 |
echo "replot \"${Nom}_tgt_${i}.dat\" u 1:3 w l ls 1" >> $NomGplot
|
|
| 89 | 89 |
fi |
| 90 | 90 |
echo "pause -1" >> $NomGplot |
| 91 | 91 |
done |
| 92 |
let i=ItMax |
|
| 92 |
let i=ItMax
|
|
| 93 | 93 |
xyz2scan ${Nom}${Ext}.${i} > /dev/null
|
| 94 | 94 |
mv Scan.dat ${Nom}_${i}.dat
|
| 95 | 95 |
cat <<EOF >> $NomGplot |
| 96 | 96 |
clear |
| 97 | 97 |
set xrange [1.:2.5] |
| 98 | 98 |
set yrange [-10:190] |
| 99 |
plot "HCN_irc.dat" u 1:3 w l
|
|
| 99 |
plot "HCN_irc.dat" u 1:3 t " IRC" w l ls 1
|
|
| 100 | 100 |
EOF |
| 101 | 101 |
if [ "$PES" != "" ]; then |
| 102 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 w l 2, \"HCN_PES_2D.dat\" u 1:(-\$2) w l 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) w l 2" >> $NomGplot
|
|
| 102 |
echo "replot \"HCN_PES_2D.dat\" u 1:2 t \"\" w l ls 2, \"HCN_PES_2D.dat\" u 1:(-\$2) t \"\" w l ls 2,\"HCN_PES_2D.dat\" u 1:(360-\$2) t \"\" w l ls 2" >> $NomGplot
|
|
| 103 | 103 |
fi |
| 104 | 104 |
if [ -s ${Nom}_spline.${i} ]; then
|
| 105 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 106 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l" >> $NomGplot
|
|
| 105 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p ls 5" >> $NomGplot
|
|
| 106 |
echo "replot \"${Nom}_spline.${i}\" u 2:4 w l ls 5" >> $NomGplot
|
|
| 107 | 107 |
elif [ -s ${Nom}_dbgtgt_${i}.dat ]; then
|
| 108 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w p 5" >> $NomGplot
|
|
| 109 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l" >> $NomGplot
|
|
| 108 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 109 |
echo "replot \"${Nom}_dbgtgt_${i}.dat\" u 2:(\$4*180./pi) w l ls 4" >> $NomGplot
|
|
| 110 | 110 |
else |
| 111 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp 5" >> $NomGplot
|
|
| 111 |
echo "replot \"${Nom}_${i}.dat\" u 1:3 w lp ls 5" >> $NomGplot
|
|
| 112 | 112 |
fi |
| 113 | 113 |
echo "pause -1" >> $NomGplot |
| 114 | 114 |
chmod u+x $NomGplot |
| src/Egrad.f90 (revision 11) | ||
|---|---|---|
| 121 | 121 |
Z(1:Nat)=GeomCart(1:Nat,3) |
| 122 | 122 |
END IF |
| 123 | 123 |
|
| 124 |
if (debug) then |
|
| 124 | 125 |
WRITE(*,*) "Geom before orientation after reorderring" |
| 125 | 126 |
WRITE(*,*) Nat |
| 126 | 127 |
WRITE(*,*) "" |
| ... | ... | |
| 157 | 158 |
GeomCart(Iat,3)=Z(I) |
| 158 | 159 |
END DO |
| 159 | 160 |
END IF |
| 161 |
END IF |
|
| 162 |
|
|
| 160 | 163 |
CASE ('BAKER')
|
| 161 | 164 |
XPrimRef=XPrimitiveF(IGeom,:) |
| 162 | 165 |
IF (Flag_Opt_Geom) THEN |
| src/CalcRmsd.f90 (revision 11) | ||
|---|---|---|
| 56 | 56 |
real(KREAL) :: U(3,3), rmsd |
| 57 | 57 |
LOGICAL FRot,FAlign,Debug |
| 58 | 58 |
|
| 59 |
REAL(KREAL) :: Coord1(3,Nat), Coord2(3,Nat)
|
|
| 59 |
REAL(KREAL),ALLOCATABLE :: Coord1(:,:), Coord2(:,:) ! 3,Nat
|
|
| 60 | 60 |
real(KREAL) :: x0c1,y0c1,z0c1, xc2,yc2,zc2 |
| 61 | 61 |
|
| 62 | 62 |
|
| ... | ... | |
| 76 | 76 |
|
| 77 | 77 |
debug=valid('CalcRmsd').OR.valid('align').OR.valid('alignpartial')
|
| 78 | 78 |
|
| 79 |
if (debug) Call Header("Entering CalcRmsd")
|
|
| 80 |
|
|
| 81 |
if (debug) THEN |
|
| 82 |
WRITE(*,*) "NAt=",NAt |
|
| 83 |
WRITE(*,*) x0 |
|
| 84 |
WRITE(*,*) y0 |
|
| 85 |
WRITE(*,*) z0 |
|
| 86 |
END IF |
|
| 87 |
|
|
| 88 |
ALLOCATE(Coord1(3,Nat),Coord2(3,Nat)) |
|
| 79 | 89 |
! calculate the barycenters, centroidal coordinates, and the norms |
| 80 | 90 |
x_norm = 0.0d0 |
| 81 | 91 |
y_norm = 0.0d0 |
| ... | ... | |
| 86 | 96 |
yc2=0. |
| 87 | 97 |
zc2=0. |
| 88 | 98 |
do ia=1,Nat |
| 99 |
if (debug) WRITE(*,'(A,I5,4(1X,F10.4))') 'ia...',ia,x0(ia), & |
|
| 100 |
x2(ia),x0c1,xc2 |
|
| 89 | 101 |
x0c1=x0c1+x0(ia) |
| 90 | 102 |
xc2=xc2+x2(ia) |
| 91 | 103 |
y0c1=y0c1+y0(ia) |
| 92 | 104 |
yc2=yc2+y2(ia) |
| 93 | 105 |
z0c1=z0c1+z0(ia) |
| 94 | 106 |
zc2=zc2+z2(ia) |
| 95 |
! if (debug) WRITE(*,'(A,I5,4(1X,F10.4))') 'ia...',ia,x0(ia),
|
|
| 96 |
! & x2(ia),x0c1,xc2
|
|
| 107 |
if (debug) WRITE(*,'(A,I5,4(1X,F10.4))') 'ia...',ia,x0(ia), &
|
|
| 108 |
x2(ia),x0c1,xc2
|
|
| 97 | 109 |
END DO |
| 98 | 110 |
x0c1=x0c1/dble(Nat) |
| 99 | 111 |
y0c1=y0c1/dble(Nat) |
| ... | ... | |
| 195 | 207 |
END DO |
| 196 | 208 |
END IF |
| 197 | 209 |
|
| 198 |
END |
|
| 210 |
DEALLOCATE(Coord1,Coord2) |
|
| 211 |
|
|
| 212 |
END subroutine CalcRmsd |
|
Formats disponibles : Unified diff