Removed output_itemized_energy(), added compute pair support

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5076 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/pair_reax.txt

@@ -78,6 +78,39 @@ equilibration contributions which are stored in the thermo variable
 {ecoul}.  The output of these quantities is controlled by the
 "thermo"_thermo.html command.
 
+This pair style also tallies a breakdown of the total ReaxFF potential
+energy into sub-categories, which can be accessed via the
+"pair compute style"_compute_pair.html command. The 14 entries
+in the vector generated by the compute pair command correspond
+to the following sub-categories (the variable names in italics match those
+used in the ReaxFF FORTRAN library): 
+
+{eb} = bond energy
+{ea} = atom energy
+{elp} = lone-pair energy
+{emol} = molecule energy (always 0.0)
+{ev} = valence angle energy
+{epen} = double-bond valence angle penalty
+{ecoa} = valence angle conjugation energy
+{ehb} = hydrogen bond energy
+{et} = torsion energy
+{eco} = conjugation energy 
+{ew} = van der Waals energy
+{ep} = Coulomb energy
+{efi} = electric field energy (always 0.0)
+{eqeq} = charge equilibration energy :ol
+
+In order to print these quantities to the log file (with descriptive
+column headings) the following LAMMPS commands can be 
+included in the input script:
+
+compute reax all pair reax
+variable eb  	 equal c_reax\[1\]
+variable ea  	 equal c_reax\[2\] 
+ \:
+variable eqeq 	 equal c_reax\[14\]
+thermo_style custom step temp epair v_eb v_ea ... v_eqeq :pre
+
 Only a single pair_coeff command is used with the {reax} style which
 specifies a ReaxFF potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N