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Merged
drroe merged 2 commits into from
Jun 4, 2019
Merged

Modifications for ambpdb #728

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49c7327
DRR - Cpptraj: Remove PrepareStdoutTrajWrite since only ambpdb needs …
May 31, 2019
a3e3e4d
DRR - Cpptraj: Revision bump for removal of ambpdb trajout routine, m…
Jun 3, 2019
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12 changes: 0 additions & 12 deletions src/Trajout_Single.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -26,18 +26,6 @@ int Trajout_Single::InitTrajWrite(FileName const& tnameIn, ArgList const& argIn,
return InitTrajout(tnameIn, argIn, DSLin, writeFormatIn);
}

// Trajout_Single::PrepareStdoutTrajWrite()
/** Initialize and set up output trajectory for STDOUT write. */
int Trajout_Single::PrepareStdoutTrajWrite(ArgList const& argIn, DataSetList const& DSLin,
Topology *tparmIn,
CoordinateInfo const& cInfoIn, int nFrames,
TrajectoryFile::TrajFormatType writeFormatIn)
{
if (InitTrajout("", argIn, DSLin, writeFormatIn)) return 1;
if (SetupTrajWrite(tparmIn, cInfoIn, nFrames)) return 1;
return 0;
}

/** Initialize trajectory for write. Append ensemble number to filename if given. */
int Trajout_Single::InitEnsembleTrajWrite(FileName const& tnameIn, ArgList const& argIn,
DataSetList const& DSLin,
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8 changes: 3 additions & 5 deletions src/Trajout_Single.h
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Expand Up @@ -19,7 +19,7 @@ class DataSetList;
class Trajout_Single {
public:
Trajout_Single() : trajio_(0), debug_(0) {}
~Trajout_Single();
virtual ~Trajout_Single(); // NOTE: virtual because it can be inherited
void SetDebug(int d) { debug_ = d; }
// ----- Inherited functions -----------------
/// Prepare trajectory for writing to the given format, but no Topology setup.
Expand All @@ -38,18 +38,16 @@ class Trajout_Single {
/// Init and setup/open traj.
int PrepareTrajWrite(FileName const&, ArgList const&, DataSetList const&, Topology*,
CoordinateInfo const&, int, TrajectoryFile::TrajFormatType);
/// Init and setup/open traj for writing to STDOUT (e.g. ambpdb mode)
int PrepareStdoutTrajWrite(ArgList const&, DataSetList const&, Topology*,
CoordinateInfo const&, int, TrajectoryFile::TrajFormatType);
/// Init traj; if given, append ensemble number to name (use in Actions)
int InitEnsembleTrajWrite(FileName const&, ArgList const&, DataSetList const&,
TrajectoryFile::TrajFormatType, int);
# ifdef MPI
// Set the parallel communicator.
int SetTrajComm(Parallel::Comm const& c) { trajComm_ = c; return 0; }
# endif
private:
protected:
int InitTrajout(FileName const&, ArgList const&, DataSetList const&, TrajectoryFile::TrajFormatType);
private:
# ifdef MPI
/// Peform Topology-related setup for trajectory and open in parallel.
int ParallelSetupTrajWrite();
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2 changes: 1 addition & 1 deletion src/Version.h
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Expand Up @@ -12,7 +12,7 @@
* Whenever a number that precedes <revision> is incremented, all subsequent
* numbers should be reset to 0.
*/
#define CPPTRAJ_INTERNAL_VERSION "V4.14.6"
#define CPPTRAJ_INTERNAL_VERSION "V4.14.7"
/// PYTRAJ relies on this
#define CPPTRAJ_VERSION_STRING CPPTRAJ_INTERNAL_VERSION
#endif