46 lines
1.1 KiB
Text
46 lines
1.1 KiB
Text
Add a method that return center of charge of the system
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--- src/lib/chemistry/molecule/molecule.cc.orig Wed Apr 3 15:44:33 2002
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+++ src/lib/chemistry/molecule/molecule.cc Fri Feb 11 11:37:29 2005
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@@ -607,6 +607,27 @@
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return ret;
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}
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+SCVector3
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+Molecule::center_of_charge() const
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+{
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+ SCVector3 ret;
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+ double C;
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+
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+ ret = 0.0;
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+ C = 0.0;
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+
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+ for (int i=0; i < natom(); i++) {
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+ double c = charge(i);
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+ ret += c * SCVector3(r(i));
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+ C += c;
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+ }
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+
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+ ret *= 1.0/C;
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+
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+ return ret;
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+}
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+
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+
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double
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Molecule::nuclear_repulsion_energy()
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{
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--- src/lib/chemistry/molecule/molecule.h.orig Sat Nov 23 04:00:23 2002
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+++ src/lib/chemistry/molecule/molecule.h Fri Feb 11 11:36:30 2005
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@@ -209,6 +209,10 @@
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the center of mass for the molecule. */
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SCVector3 center_of_mass() const;
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+ /** Returns a SCVector3 containing the cartesian coordinates of
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+ the center of charge for the molecule. */
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+ SCVector3 center_of_charge() const;
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+
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/// Returns the nuclear repulsion energy for the molecule
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double nuclear_repulsion_energy();
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