Merge branch 'leadoff'

[physik/posic.git] / vasp_tools / visualize_contcar

diff --git a/vasp_tools/visualize_contcar b/vasp_tools/visualize_contcar
index d272d18..61ed143 100755 (executable)
--- a/vasp_tools/visualize_contcar
+++ b/vasp_tools/visualize_contcar
@@ -49,6 +49,7 @@ mx1=0; mx2=0; mx3=0;
 my1=0; my2=0; my3=0;
 mz1=0; mz2=0; mz3=0;
 ab=0
+sym=0
 
 # parse argv
 
@@ -81,6 +82,7 @@ while [ "$1" ]; do
                                        ((cnt+=1))
                                done
                                cutoff=$1;              shift 1;;
+               -s)             sym=$2;                 shift 2;;
                *)
                                echo "options:"
                                echo "########"
@@ -107,6 +109,9 @@ while [ "$1" ]; do
                                echo "  -l <x> <y> <z> (light source)"
                                echo "bonds:"
                                echo "  -ab <atom number> <cutoff> (auto bonds)"
+                               echo "symmetry:"
+                               echo "  -s <sym nr>"
+                               echo "     1: sym by <1 -1 0> at 1/4 <1 1 0>"
                                exit 1;;
        esac
 done
@@ -221,12 +226,27 @@ EOF
        
        export x0 y0 z0 x1 y1 z1 radius
 
+       export sym
+
        # atoms
        ((count=1))
-       ((offset=8))
+       checktsd=`sed -n 7p $file | awk '{ print $1 }'`
+       if [ "$checktsd" = "Transformed" ]; then
+               ((offset=9))
+               echo "tsd: yes, offset = $offset"
+               # but maybe not
+               checkmore=`sed -n 8p $file | awk '{ print $1 }'`
+               if [ "$checkmore" = "Direct" ]; then
+                       ((offset=8))
+                       echo "tsd: yes, but anyways using offset $offset"
+               fi
+       else
+               ((offset=8))
+               echo "tsd: no, offset = $offset"
+       fi
        while [ "1" ]; do
 
-       echo -en "$count "
+               [ $count -gt $ntot ] && break
 
                if [ $count -le $nsi ]; then
                        color="Yellow"
@@ -241,7 +261,7 @@ EOF
                y=`echo $line | awk '{ print $2 }'`
                z=`echo $line | awk '{ print $3 }'`
 
-               echo $x $y $z | awk '\
+               echo $x $y $z $count | awk '\
                BEGIN {
                        x0=ENVIRON["x0"]; y0=ENVIRON["y0"]; z0=ENVIRON["z0"];
                        x1=ENVIRON["x1"]; y1=ENVIRON["y1"]; z1=ENVIRON["z1"];
@@ -250,6 +270,7 @@ EOF
                        Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
                        radius=ENVIRON["radius"]; scale=ENVIRON["scale"];
                        color=ENVIRON["color"]
+                       sym=ENVIRON["sym"]
                        x=0; y=0; z=0;
                        xt=0; yt=0; zt=0;
                        i=0; j=0; k=0;
@@ -261,6 +282,15 @@ EOF
 
                        nx=$1+i; ny=$2+j; nz=$3+k;
 
+                       if(sym==1) {
+                               xt=nx-1.0/12.0;
+                               yt=ny-1.0/12.0;
+                               nx=-yt;
+                               ny=-xt;
+                               nx+=1.0/12.0;
+                               ny+=1.0/12.0;
+                       }
+
                        xt=nx*X1+ny*Y1+nz*Z1;
                        yt=nx*X2+ny*Y2+nz*Z2;
                        zt=nx*X3+ny*Y3+nz*Z3;
@@ -271,6 +301,7 @@ EOF
 
                        if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
                           (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
+                               print "// atom " $4;
                                print "sphere { <"xt","zt","yt">, "radius" ";
                                print "texture { pigment { color " color " } ";
                                print "finish { phong 1 metallic } } }";
@@ -283,6 +314,7 @@ EOF
 
                # see, whether there are bonds to draw
                if [ "$ab" = "0" ]; then
+                       echo -en "$count "
                        ((count+=1))
                        continue
                fi
@@ -297,9 +329,12 @@ EOF
                        ((cnt+=1))
                done
                if [ "$ab" = "-1" ]; then
-                       dobond=yes
+                       if [ -n "`grep \/\/\ atom\ $count temp.pov`" ]; then
+                               dobond=yes
+                       fi
                fi
                if [ "$dobond" = "no" ]; then
+                       echo -en "$count "
                        ((count+=1))
                        continue;
                fi
@@ -329,6 +364,7 @@ EOF
                        Y1=ENVIRON["Y1"]; Y2=ENVIRON["Y2"]; Y3=ENVIRON["Y3"];
                        Z1=ENVIRON["Z1"]; Z2=ENVIRON["Z2"]; Z3=ENVIRON["Z3"];
                        bcr=ENVIRON["bcr"]; scale=ENVIRON["scale"];
+                       sym=ENVIRON["sym"];
                        }
                        {
                                for(i=-1;i<=1;i++) {
@@ -340,6 +376,16 @@ EOF
                                                for(ik=-1;ik<=1;ik++) {
        
                                nx=$1+i; ny=$2+j; nz=$3+k;
+
+                               if(sym==1) {
+                                       xt=nx-1.0/12.0;
+                                       yt=ny-1.0/12.0;
+                                       nx=-yt;
+                                       ny=-xt;
+                                       nx+=1.0/12.0;
+                                       ny+=1.0/12.0;
+                               }
+
                                xt=nx*X1+ny*Y1+nz*Z1;
                                yt=nx*X2+ny*Y2+nz*Z2;
                                zt=nx*X3+ny*Y3+nz*Z3;
@@ -347,7 +393,20 @@ EOF
                                yt*=scale;
                                zt*=scale;
 
+                               if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
+                                  (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
+
                                inx=$4+ii; iny=$5+ij; inz=$6+ik;
+
+                               if(sym==1) {
+                                       ixt=inx-1.0/12.0;
+                                       iyt=iny-1.0/12.0;
+                                       inx=-iyt;
+                                       iny=-ixt;
+                                       inx+=1.0/12.0;
+                                       iny+=1.0/12.0;
+                               }
+
                                ixt=inx*X1+iny*Y1+inz*Z1;
                                iyt=inx*X2+iny*Y2+inz*Z2;
                                izt=inx*X3+iny*Y3+inz*Z3;
@@ -357,8 +416,11 @@ EOF
 
                                dist=sqrt((xt-ixt)^2+(yt-iyt)^2+(zt-izt)^2);
 
-                               if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
-                                  (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
+                               if((ixt>=x0)&&(iyt>=y0)&&(izt>=z0)&&\
+                                  (ixt<=x1)&&(iyt<=y1)&&(izt<=z1)) {
+
+                               #if((xt>=x0)&&(yt>=y0)&&(zt>=z0)&&\
+                               #   (xt<=x1)&&(yt<=y1)&&(zt<=z1)) {
                                        if(dist<=$7) {
                                                print "cylinder {";
                                                print "<"xt","zt","yt">,";
@@ -366,6 +428,10 @@ EOF
                                                print "pigment { color Blue }";
                                                print "}";
                                        }
+                               #}
+
+                               }
+
                                }
        
                                                }
@@ -381,6 +447,7 @@ EOF
 
                done
 
+               echo -en "[$count] "
                ((count+=1))
                [ $count -gt $ntot ] && break;
 
@@ -389,6 +456,7 @@ EOF
        echo
 
        # manually drawing the 3x4 boundaries specified by argv ...
+       if [ -n "$bx0" ]; then
        draw_cyl $bx0 $by0 $bz0 $bx1 $by0 $bz0
        draw_cyl $bx0 $by0 $bz0 $bx0 $by1 $bz0
        draw_cyl $bx1 $by1 $bz0 $bx1 $by0 $bz0
@@ -403,6 +471,7 @@ EOF
        draw_cyl $bx0 $by1 $bz1 $bx0 $by1 $bz0
        draw_cyl $bx1 $by0 $bz1 $bx1 $by0 $bz0
        draw_cyl $bx1 $by1 $bz1 $bx1 $by1 $bz0
+       fi
 
        # add camera and light source
        cat >> temp.pov <<-EOF