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Add center-of-charge patch.

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This commit is contained in:
Maho Nakata 2005-02-11 03:09:08 +00:00
parent 046a2170dc
commit a3f83ad072
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=128501
1 changed files with 46 additions and 0 deletions
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@ -0,0 +1,46 @@
Add a method that return center of charge of the system
--- src/lib/chemistry/molecule/molecule.cc.orig Wed Apr 3 15:44:33 2002
+++ src/lib/chemistry/molecule/molecule.cc Fri Feb 11 11:37:29 2005
@@ -607,6 +607,27 @@
return ret;
}
+SCVector3
+Molecule::center_of_charge() const
+{
+ SCVector3 ret;
+ double C;
+
+ ret = 0.0;
+ C = 0.0;
+
+ for (int i=0; i < natom(); i++) {
+ double c = charge(i);
+ ret += c * SCVector3(r(i));
+ C += c;
+ }
+
+ ret *= 1.0/C;
+
+ return ret;
+}
+
+
double
Molecule::nuclear_repulsion_energy()
{
--- src/lib/chemistry/molecule/molecule.h.orig Sat Nov 23 04:00:23 2002
+++ src/lib/chemistry/molecule/molecule.h Fri Feb 11 11:36:30 2005
@@ -209,6 +209,10 @@
the center of mass for the molecule. */
SCVector3 center_of_mass() const;
+ /** Returns a SCVector3 containing the cartesian coordinates of
+ the center of charge for the molecule. */
+ SCVector3 center_of_charge() const;
+
/// Returns the nuclear repulsion energy for the molecule
double nuclear_repulsion_energy();