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Merge "[tools] g_sans - add trajectory avereging"
[alexxy/gromacs.git]
/
src
/
2012-10-12
David van der Spoel
Merge "[tools] g_sans - add trajectory avereging"
tree
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commitdiff
2012-10-06
Roland Schulz
Fix compiler warnings
tree
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commitdiff
2012-10-05
Alexey Shvetsov
[tools] g_sans - add trajectory avereging
tree
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commitdiff
2012-10-04
Teemu Murtola
Unit tests for insolidangle selections.
tree
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commitdiff
2012-10-04
Roland Schulz
Merge "Add occupied fraction and PDB output to g_ana...
tree
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commitdiff
2012-10-04
Kasson
Merge "Update valgrind suppressions after mem leak...
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commitdiff
2012-10-04
Kasson
Merge "Support C++11 <regex> as alternative to POSIX...
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commitdiff
2012-10-04
Kasson
Merge "Encapsulate regexp use in selections."
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commitdiff
2012-10-04
Teemu Murtola
Add occupied fraction and PDB output to g_ana select.
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commitdiff
2012-10-04
Teemu Murtola
Support C++11 <regex> as alternative to POSIX regex.h.
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commitdiff
2012-10-04
Teemu Murtola
Encapsulate regexp use in selections.
tree
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commitdiff
2012-10-04
Roland Schulz
Merge release-4-6 into master
tree
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commitdiff
2012-10-03
Teemu Murtola
More selection unit tests for variables and fixes.
tree
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commitdiff
2012-10-02
Christoph Junghans
Merge "Merge release-4-6 into master"
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commitdiff
2012-10-02
Teemu Murtola
More thorough unit tests for plus/merge selections.
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commitdiff
2012-10-01
Roland Schulz
Merge release-4-6 into master
tree
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commitdiff
2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2012-09-30
Roland Schulz
Fix problems found by cppcheck 1.56
tree
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commitdiff
2012-09-28
Teemu Murtola
Remove unused code.
tree
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commitdiff
2012-09-27
Christoph Junghans
Merge "Fixed an off-by-one error in atom counting in...
tree
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commitdiff
2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
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commitdiff
2012-09-27
Sander Pronk
Fixed an off-by-one error in atom counting in gmx_dist.
tree
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commitdiff
2012-09-25
Teemu Murtola
Fix a few memory leaks in C++ code.
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commitdiff
2012-09-25
Teemu Murtola
Fine-tuning for FileNameOption.
tree
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commitdiff
2012-09-25
Christoph Junghans
Merge "Fix REMD use of gmx_large_int_t for #steps varia...
tree
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commitdiff
2012-09-24
Teemu Murtola
Add pdbname selection keyword.
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commitdiff
2012-09-24
Teemu Murtola
Add pdbname selection keyword.
tree
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commitdiff
2012-09-24
Kasson
Merge "Fixed segfault with FE code for older tpr files...
tree
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commitdiff
2012-09-24
Mark Abraham
Fix REMD use of gmx_large_int_t for #steps variable
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commitdiff
2012-09-18
Teemu Murtola
Fixes for numeric and position selection variables.
tree
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commitdiff
2012-09-17
Mark Abraham
Made construction of parallel filenames less noisy
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commitdiff
2012-09-16
Teemu Murtola
Fix insolidangle selections near poles.
tree
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commitdiff
2012-09-15
Kasson
Merge "Fix some memory leaks." into release-4-5-patches
tree
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commitdiff
2012-09-15
David van der Spoel
Merge "Adapted NMR related data to new pdb format....
tree
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commitdiff
2012-09-14
Christoph Junghans
Merge "fixed recent bug with grompp check for P-R P...
tree
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commitdiff
2012-09-13
Berk Hess
fixed recent bug with grompp check for P-R P-coupling
tree
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commitdiff
2012-09-13
Roland Schulz
Backport of md-vv rerun check from c7a82654f2eb8992
tree
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commitdiff
2012-09-13
Sander Pronk
Fixed a deadlock in tMPI_Comm_free()
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commitdiff
2012-09-13
Teemu Murtola
Fix some memory leaks.
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commitdiff
2012-09-12
Mark Abraham
Merge "Don't fail linking if man page building fails...
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commitdiff
2012-09-10
Christoph Junghans
updated references
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commitdiff
2012-09-10
Teemu Murtola
Merge *optioninfo.h to *option.h.
tree
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commitdiff
2012-09-10
Christoph Junghans
Merge "Allow 'atomname' and 'atomtype' in selections."
tree
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commitdiff
2012-09-10
Roland Schulz
Merge "Update use of CPack components and add install...
tree
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commitdiff
2012-09-10
Mark Abraham
Corrected REMD citation
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commitdiff
2012-09-07
Christoph Junghans
Merge "Fix VMD plugins on Windows" into release-4-6
tree
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commitdiff
2012-09-07
Christoph Junghans
Merge "Check that gmx_detectcpu runs correctly" into...
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commitdiff
2012-09-07
Teemu Murtola
Print more information on exceptions.
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commitdiff
2012-09-07
Teemu Murtola
Better error messages for SelectionFileOption.
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commitdiff
2012-09-07
Teemu Murtola
Better context information handling for exceptions.
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commitdiff
2012-09-07
Teemu Murtola
Restructure fatal error formatting.
tree
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commitdiff
2012-09-07
Teemu Murtola
More features for TextLineWrapper.
tree
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commitdiff
2012-09-06
Roland Schulz
Fix illegal call to MPI without being initialized
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commitdiff
2012-09-06
Roland Schulz
Merge "Fixed .g96 trajectory reading." into release...
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commitdiff
2012-09-05
Sander Pronk
Fixed an undefined return value in tMPI_Scan()
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commitdiff
2012-09-04
Christoph Junghans
Merge "Fixes too many backup files for *.nroff files...
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commitdiff
2012-09-04
Christoph Junghans
Merge "Reorganize CommandLineHelpWriter implementation."
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commitdiff
2012-09-04
Christoph Junghans
Merge "Fix SelectionParserParameter move constructor...
tree
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commitdiff
2012-09-04
Teemu Murtola
Allow 'atomname' and 'atomtype' in selections.
tree
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commitdiff
2012-09-03
Sander Pronk
Fixed .g96 trajectory reading.
tree
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commitdiff
2012-09-03
Kasson
Merge "Document correct comm_mode option" into release...
tree
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commitdiff
2012-09-03
Kasson
Merge "Improved pdb2gmx output" into release-4-5-patches
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commitdiff
2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
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commitdiff
2012-09-02
Roland Schulz
Fix stack error in grompp
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commitdiff
2012-08-31
Teemu Murtola
Reorganize CommandLineHelpWriter implementation.
tree
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commitdiff
2012-08-31
Mark Abraham
Update use of CPack components and add install targets
tree
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commitdiff
2012-08-31
Mark Abraham
Improved pdb2gmx output
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commitdiff
2012-08-31
Teemu Murtola
Remove obsolete .gitignore entries.
tree
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commitdiff
2012-08-30
Teemu Murtola
More generic way to obtain OptionInfo for options.
tree
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commitdiff
2012-08-30
Teemu Murtola
Fix SelectionParserParameter move constructor problem.
tree
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commitdiff
2012-08-29
Berk Hess
bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
tree
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commitdiff
2012-08-28
Teemu Murtola
Enable C++ use in selection methods.
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commitdiff
2012-08-28
Teemu Murtola
Add syntax to force selection string matching mode.
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commitdiff
2012-08-28
Teemu Murtola
Remove remaining GMX_ERROR uses.
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commitdiff
2012-08-28
Teemu Murtola
Fix internal error with selection "resname help".
tree
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commitdiff
2012-08-28
Teemu Murtola
Handle SelectionParserParameter as a value type.
tree
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commitdiff
2012-08-28
Teemu Murtola
C++ classes for selection parser values.
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commitdiff
2012-08-28
Teemu Murtola
C++ classes for selection parser parameters.
tree
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commitdiff
2012-08-28
Teemu Murtola
C++ classes for selection parser symbol table.
tree
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commitdiff
2012-08-28
Teemu Murtola
Rationalize selection element name handling.
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commitdiff
2012-08-28
Teemu Murtola
Moved selection parser helpers into separate file.
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commitdiff
2012-08-28
Teemu Murtola
Use smart pointers to manage the selection tree.
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commitdiff
2012-08-28
Teemu Murtola
Remove most uses of t_selelem::refcount.
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commitdiff
2012-08-28
Teemu Murtola
Added a sfree_guard for exception safety.
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commitdiff
2012-08-23
Sander Pronk
Newer version of thread_mpi, with various fixes, includ...
tree
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commitdiff
2012-08-23
Sander Pronk
Fixed segfault with FE code for older tpr files.
tree
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commitdiff
2012-08-20
Christoph Junghans
Merge "Fixing of things associated with aminoacid.rtp...
tree
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commitdiff
2012-08-20
Christoph Junghans
Merge "Clean up some variable naming for eigensolving...
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commitdiff
2012-08-20
Christoph Junghans
Merge "Fix coordinate is zero check in gmxcheck" into...
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commitdiff
2012-08-20
Christoph Junghans
Merge "Explicitly noted an issue with use of genbox...
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commitdiff
2012-08-18
Roland Schulz
Merge "fix AdResS and long-range electrostatics warning...
tree
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commitdiff
2012-08-16
Roland Schulz
Fix coordinate is zero check in gmxcheck
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commitdiff
2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
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commitdiff
2012-08-14
Mark Abraham
Explicitly noted an issue with use of genbox -maxsol
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commitdiff
2012-08-14
Mark Abraham
Don't silently accept genbox -nmol without -ci
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commitdiff
2012-08-13
Christoph Junghans
fix AdResS and long-range electrostatics warning
tree
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commitdiff
2012-08-11
Mark Abraham
Clean up some variable naming for eigensolving
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commitdiff
2012-08-11
Roland Schulz
Guarantee OpenMP flags for linker and make them user...
tree
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commitdiff
2012-08-11
Mark Abraham
Fixing of things associated with aminoacid.rtp header
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commitdiff
2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
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commitdiff
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