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IMDOutput.h
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#ifndef IMD_OUTPUT_H__
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#define IMD_OUTPUT_H__
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#include "
imd.h
"
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class
FloatVector
;
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class
GlobalMasterIMD
;
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// IMDOutput
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// This object's only reason for existence is to forward energies and
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// coordinates to GlobalMasterIMD for export to connected IMD connections.
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// If Controller could access GlobalMasterIMD directly we wouldn't need
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// need this.
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class
IMDOutput
{
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public
:
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IMDOutput
();
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~IMDOutput
();
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// The GlobalMasterIMD instance passes itself to this object so it can
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// receive energies and coordinates.
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void
use_imd
(
GlobalMasterIMD
*);
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// gather_* are called by Controller with the current timesteps and
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// energies.
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void
gather_energies
(
IMDEnergies
*energies);
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void
gather_coordinates
(
int
timestep,
int
N,
FloatVector
*
coords
);
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// called by GlobalMasterIMD to set the transfer rate. Should probably
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// be handled internally by GlobalMasterIMD instead.
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void
set_transrate
(
int
newrate) {transrate = newrate; }
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private
:
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GlobalMasterIMD
*imd;
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int
transrate;
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int
ignore;
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};
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#endif
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IMDOutput
Definition:
IMDOutput.h:20
IMDOutput::gather_coordinates
void gather_coordinates(int timestep, int N, FloatVector *coords)
Definition:
IMDOutput.C:29
FloatVector
Definition:
Vector.h:16
IMDOutput::gather_energies
void gather_energies(IMDEnergies *energies)
Definition:
IMDOutput.C:24
IMDEnergies
Definition:
imd.h:26
IMDOutput::~IMDOutput
~IMDOutput()
Definition:
IMDOutput.C:16
GlobalMasterIMD
Definition:
GlobalMasterIMD.h:16
IMDOutput::set_transrate
void set_transrate(int newrate)
Definition:
IMDOutput.h:37
coords
static float * coords
Definition:
ScriptTcl.C:66
IMDOutput::use_imd
void use_imd(GlobalMasterIMD *)
Definition:
IMDOutput.C:19
IMDOutput::IMDOutput
IMDOutput()
Definition:
IMDOutput.C:10
imd.h
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