From 60f3287584ecaaf7d99bd94481e0bfe75658bd3d Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 24 Feb 2012 18:32:22 +0000
Subject: [PATCH] Adding force->angstrom and force->qelectron to force.h and
 update.cpp for all unit systems. Not using these quantities all at, yet.

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/force.h    |  2 ++
 src/update.cpp | 12 ++++++++++++
 2 files changed, 14 insertions(+)

diff --git a/src/force.h b/src/force.h
index c3f1a31c06..88f4aa07cf 100644
--- a/src/force.h
+++ b/src/force.h
@@ -36,6 +36,8 @@ class Force : protected Pointers {
   double hhmrr2e;                    // conversion of (hbar)^2/(mr^2) to energy
   double mvh2r;                      // conversion of mv/hbar to distance 
                                      // hbar = h/(2*pi)
+  double angstrom;                   // 1 angstrom in native units
+  double qelectron;                  // 1 electron charge abs() in native units
 
   int newton,newton_pair,newton_bond;   // Newton's 3rd law settings
 
diff --git a/src/update.cpp b/src/update.cpp
index f194efb926..c039042c21 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -132,6 +132,8 @@ void Update::set_units(const char *style)
     force->e_mass = 0.0;    // not yet set
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
+    force->angstrom = 1.0;
+    force->qelectron = 1.0;
 
     dt = 0.005;
     neighbor->skin = 0.3;
@@ -150,6 +152,8 @@ void Update::set_units(const char *style)
     force->e_mass = 1.0/1836.1527556560675;
     force->hhmrr2e = 0.0957018663603261;
     force->mvh2r = 1.5339009481951;
+    force->angstrom = 1.0;
+    force->qelectron = 1.0;
 
     dt = 1.0;
     neighbor->skin = 2.0;
@@ -168,6 +172,8 @@ void Update::set_units(const char *style)
     force->e_mass = 0.0;    // not yet set
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
+    force->angstrom = 1.0;
+    force->qelectron = 1.0;
 
     dt = 0.001;
     neighbor->skin = 2.0;
@@ -186,6 +192,8 @@ void Update::set_units(const char *style)
     force->e_mass = 0.0;    // not yet set
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
+    force->angstrom = 1e-10;
+    force->qelectron = 1.6021765e-19;
 
     dt = 1.0e-8;
     neighbor->skin = 0.001;
@@ -204,6 +212,8 @@ void Update::set_units(const char *style)
     force->e_mass = 0.0;    // not yet set
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
+    force->angstrom = 1e-8;
+    force->qelectron = 4.8032044e-10;
 
     dt = 1.0e-8;
     neighbor->skin = 0.1;
@@ -222,6 +232,8 @@ void Update::set_units(const char *style)
     force->e_mass = 0.0;    // not yet set
     force->hhmrr2e = 0.0;
     force->mvh2r = 0.0;
+    force->angstrom = 1.88972612;
+    force->qelectron = 1.0;
 
     dt = 0.001;
     neighbor->skin = 2.0;