From c1c194cea5b763ef21d3a8f54fd4568861284af1 Mon Sep 17 00:00:00 2001
From: Niklaus Johner <niklaus.johner@unibas.ch>
Date: Mon, 29 Aug 2016 14:29:02 +0200
Subject: [PATCH] Implemented SetFramPositions function
---
modules/mol/base/src/coord_group.cc | 14 +++++++++++---
modules/mol/base/src/coord_group.hh | 2 +-
modules/mol/base/src/coord_source.cc | 13 +++++++++++++
modules/mol/base/src/coord_source.hh | 3 ++-
4 files changed, 27 insertions(+), 5 deletions(-)
diff --git a/modules/mol/base/src/coord_group.cc b/modules/mol/base/src/coord_group.cc
index 3ab9ec3db..49c9f4512 100644
--- a/modules/mol/base/src/coord_group.cc
+++ b/modules/mol/base/src/coord_group.cc
@@ -92,10 +92,14 @@ void CoordGroupHandle::SetStartTime(float t)
}
void CoordGroupHandle::SetFramePositions(uint frame,
- const std::vector<geom::Vec3>& clist)
+ const geom::Vec3List& clist)
{
this->CheckValidity();
- //source_->SetFramePositions(frame, clist);
+ if (source_->IsMutable()) {
+ source_->SetFramePositions(frame, clist);
+ } else {
+ throw IntegrityError("Can't add set frame positions in immutable CoordGroup");
+ }
}
@@ -164,7 +168,11 @@ void CoordGroupHandle::CheckValidity() const
void CoordGroupHandle::SetAtomPos(uint frame, AtomHandle atom, const geom::Vec3& pos)
{
this->CheckValidity();
- source_->SetAtomPos(frame,atom,pos);
+ if (source_->IsMutable()) {
+ source_->SetAtomPos(frame,atom,pos);
+ } else {
+ throw IntegrityError("Can't set atom position in immutable CoordGroup");
+ }
}
geom::Vec3 CoordGroupHandle::GetAtomPos(uint frame, AtomHandle atom) const
diff --git a/modules/mol/base/src/coord_group.hh b/modules/mol/base/src/coord_group.hh
index 754330d6c..d72cf12e7 100644
--- a/modules/mol/base/src/coord_group.hh
+++ b/modules/mol/base/src/coord_group.hh
@@ -69,7 +69,7 @@ public:
/// \brief assign positions to the given frame - order and count must match
/// initial atomlist
- void SetFramePositions(uint frame, const std::vector<geom::Vec3>& clist);
+ void SetFramePositions(uint frame, const geom::Vec3List& clist);
/// \brief get the positions of all the atoms in the given frame
geom::Vec3List GetFramePositions(uint frame);
diff --git a/modules/mol/base/src/coord_source.cc b/modules/mol/base/src/coord_source.cc
index fa58ce041..8d07abb40 100644
--- a/modules/mol/base/src/coord_source.cc
+++ b/modules/mol/base/src/coord_source.cc
@@ -82,6 +82,19 @@ void CoordSource::Capture()
this->AddFrame(coords);
}
+void CoordSource::SetFramePositions(uint frame, const std::vector<geom::Vec3>& clist)
+{
+ CoordFrame& fp=*(GetFrame(frame));
+ if(fp.size()!=clist.size()) {
+ throw Error("atom count and length of position vector are not equal");
+ return;
+ }
+ unsigned int count=0;
+ for (std::vector<geom::Vec3>::const_iterator i=clist.begin(); i!=clist.end(); ++i) {
+ fp[count++]=*i;
+ }
+}
+
void CoordSource::CaptureInto(int pos)
{
std::vector<geom::Vec3> coords;
diff --git a/modules/mol/base/src/coord_source.hh b/modules/mol/base/src/coord_source.hh
index 3f83e5a3e..7c3ce96a2 100644
--- a/modules/mol/base/src/coord_source.hh
+++ b/modules/mol/base/src/coord_source.hh
@@ -80,7 +80,8 @@ public:
void Capture();
void CaptureInto(int pos);
void Capture(uint f);
-
+ void SetFramePositions(uint frame, const std::vector<geom::Vec3>& clist);
+
virtual void AddFrame(const std::vector<geom::Vec3>& coords) = 0;
virtual void AddFrame(const std::vector<geom::Vec3>& coords,const geom::Vec3& cell_size,const geom::Vec3& cell_angles) = 0;
virtual void InsertFrame(int pos, const std::vector<geom::Vec3>& coords) = 0;
--
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