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DRR - Cpptraj: Fix reading mdout from pmemd TI #54

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Merged
drroe merged 1 commit into from
Aug 25, 2015
Merged

DRR - Cpptraj: Fix reading mdout from pmemd TI #54

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6 changes: 6 additions & 0 deletions src/DataIO_Mdout.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -178,6 +178,12 @@ int DataIO_Mdout::ReadData(std::string const& fname,
strncmp(ptr, " 5. TIMINGS", 14) == 0 )) ||
(imin == 0 && strncmp(ptr, " A V", 9) == 0))
finalE = true;
// Check for '| TI region 2' to prevent reading duplicate energies
if ( strncmp(ptr, "| TI region 2", 14) == 0 ) {
while (ptr != 0 && !(ptr[0] == ' ' && ptr[1] == '-'))
ptr = buffer.Line();
if (ptr == 0) return EOF_ERROR();
}
// Record set for energy post-processing
if (imin == 5 && strncmp(ptr, "minimizing", 10) == 0)
nstep = atoi( ptr + 22 );
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