From e618f79d69bd987b90229ee41c8f90fb5122a648 Mon Sep 17 00:00:00 2001
From: Niklaus Johner <nij2003@med.cornell.edu>
Date: Wed, 11 Apr 2012 11:45:07 -0400
Subject: [PATCH] Added periodic_cell_sizes_ and periodic_cell_angles_ as
members of the CoordFrame class
---
modules/mol/base/src/coord_frame.hh | 15 ++++++++++++++-
1 file changed, 14 insertions(+), 1 deletion(-)
diff --git a/modules/mol/base/src/coord_frame.hh b/modules/mol/base/src/coord_frame.hh
index dbd51c29b..3c5b2b280 100644
--- a/modules/mol/base/src/coord_frame.hh
+++ b/modules/mol/base/src/coord_frame.hh
@@ -31,15 +31,28 @@
namespace ost { namespace mol {
class DLLEXPORT_OST_MOL CoordFrame : public geom::Vec3List{
+private:
+ geom::Vec3 periodic_cell_sizes_;
+ geom::Vec3 periodic_cell_angles_;
public:
typedef geom::Vec3List base_type;
- CoordFrame() : base_type() {}
+ CoordFrame() : base_type() {}
CoordFrame(size_t size, const geom::Vec3& value=geom::Vec3()) : base_type(size, value) {}
CoordFrame(base_type::iterator b, base_type::iterator e): base_type(b, e) { }
CoordFrame(const base_type& rhs) : base_type(rhs) { }
CoordFrame(const std::vector<geom::Vec3>& rhs) : base_type(rhs) { }
+ CoordFrame(const std::vector<geom::Vec3>& rhs,const geom::Vec3 box_size, const geom::Vec3 box_angles) : base_type(rhs) {
+ this->periodic_cell_sizes_=box_size;
+ this->periodic_cell_angles_=box_angles;
+ }
+ geom::Vec3 GetCellSize() {
+ return this->periodic_cell_sizes_;
+ }
+ geom::Vec3 GetCellAngles() {
+ return this->periodic_cell_angles_;
+ }
geom::Vec3 GetAtomPos(const AtomHandle& atom);
geom::Vec3 GetAtomPos(int atom_index);
Real GetDistanceBetwAtoms(const AtomHandle& a1, const AtomHandle& a2);
--
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