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THIS REGTEST HAS BEEN KINDLY PROVIDED BY TONI GIORGINO
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Regression test for --pdb  and --length-units  in driver

Tests these in driver:
 * Masses are read from --pdb
 * Charges are read from --pdb
 * Lengths are converted from A to internal units 

Definitions:
   dist:   distance between the  center of mass of the 
   	   TIP3 molecule and the O atom
   dipole: modulus of the electrical dipole

Correct results: distance 0.06627448231416874  A
		 dipole   0.49395651003566554  A e 

Wrong results:	 if masses/charges are not being taken into account,
      		 distance 0.3948493409113077  A
		 dipole   0  A e

Note that COLVAR files are in nm.


Files:
  tip3.plumed.pdb  PDB files with mass/charge columns
  tip3.xyz	   Same coordinates as PDB, but in XYZ format
  tip3.psf	   Corresponding PSF (unused)


> vmd
	mol new		tip3.psf
	mol addfile 	tip3.plumed.pdb
	set oxyz 	[[atomselect top "index 0"] get {x y z}]
	set oxyz 	[lindex $oxyz 0]
	set w		[atomselect top all]
	set comgeo 	[measure center $w]
	set com     	[measure center $w weight mass]
	puts 		"Correct distance: [veclength [vecsub $oxyz $com]] A"
	puts 		"Correct dipole:   [veclength [measure dipole $w]] A e"
	puts 		"Wrong distance:   [veclength [vecsub $oxyz $comgeo]] A"
	puts 		"Wrong dipole:     0 A e"
  


(Toni Giorgino)

mar 25 set 2012, 09.47.29, CEST
