Changeset 5122 for vmdshow/trunk

Timestamp:

Mar 11, 2015 5:10:58 PM (9 years ago)

Author:

mmc

Message:

Ported changes over from trunk: Added support for shift-click in
"pick" operation, so that you can click on multiple atoms and measure
bond lengths and angles.

File:

• vmdshow/trunk/vmdserver.tcl (modified) (2 diffs)

vmdshow/trunk/vmdserver.tcl

@@ -148 +148 @@
 
 # ----------------------------------------------------------------------
-# USAGE: queryinfo <x> <y> ?-add?
-#
-# Resizes the visualization window to the given width <w> and height
-# <h>.  The next image sent should be this size.
+# USAGE: queryinfo <x> <y> ?-prev atomid atomid?
+# USAGE: queryinfo <x> <y> ?-prev atomid?
+# USAGE: queryinfo <x> <y>
+#
+# Picks the atom at screen coordinate <x>,<y> and returns information
+# about it.  If one previous atom is specified, then this command
+# returns the bond length between the previous atom and the current
+# one.  If two previous atoms are specified, then it returns the
+# angle between the three atoms.
 # ----------------------------------------------------------------------
 proc cmd_queryinfo {x y args} {
     global DisplayProps MolNames MolInfo
+
+    # handle command arguments
+    set prevatoms ""
+    while {[llength $args] > 0} {
+        set option [lindex $args 0]
+        set args [lrange $args 1 end]
+        if {$option eq "-prev"} {
+            while {[llength $args] > 0} {
+                set val [lindex $args 0]
+                if {[regexp {^[0-9]} $val]} {
+                    lappend prevatoms $val
+                    set args [lrange $args 1 end]
+                } else {
+                    break
+                }
+            }
+        } else {
+            error "bad option \"$option\": should be -prev"
+        }
+    }
 
     # be careful -- VMD uses coordinates from LOWER-left corner of window
@@ -175 +200 @@
         set data(screeny) $y
 
+        # if there are -prev atoms, query extra info
+        set curr [list $data(index) $data(mol)]
+        set meas $prevatoms
+        set i [lsearch -exact $meas $curr]
+        if {$i >= 0} {
+            set meas [lreplace $meas $i $i]
+        }
+        set meas [linsert $meas 0 $curr]
+        set meas [lrange $meas 0 2]
+
+        switch -- [llength $meas] {
+            2 {
+                set data(bondlength) [measure bond $meas]
+            }
+            3 {
+                set data(bondlength) [measure bond [lrange $meas 0 1]]
+                set data(bondlength2) [measure bond [lrange $meas 1 2]]
+                set data(angle) [measure angle $meas]
+            }
+        }
+
+        # convert data back to return value
         set vals [array get data]
     }