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Scientific Software
MDANSE
Commits
762f63c2
Commit
762f63c2
authored
Jul 02, 2018
by
eric pellegrini
Committed by
Remi Perenon
Jul 03, 2018
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Implemented the Gromacs trajectory converter
parent
49648644
Changes
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648 changed files
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32046 additions
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3 deletions
+32046
-3
Data/Trajectories/Gromacs/md.pdb
Data/Trajectories/Gromacs/md.pdb
+18797
-0
Data/Trajectories/Gromacs/md.xtc
Data/Trajectories/Gromacs/md.xtc
+0
-0
Extensions/setup.py
Extensions/setup.py
+7
-1
Extensions/xtc/include/ms_stdint.h
Extensions/xtc/include/ms_stdint.h
+259
-0
Extensions/xtc/include/trr_header.h
Extensions/xtc/include/trr_header.h
+30
-0
Extensions/xtc/include/xdr_seek.h
Extensions/xtc/include/xdr_seek.h
+16
-0
Extensions/xtc/include/xdrfile.h
Extensions/xtc/include/xdrfile.h
+632
-0
Extensions/xtc/include/xdrfile_trr.h
Extensions/xtc/include/xdrfile_trr.h
+61
-0
Extensions/xtc/include/xdrfile_xtc.h
Extensions/xtc/include/xdrfile_xtc.h
+61
-0
Extensions/xtc/src/xdr_seek.c
Extensions/xtc/src/xdr_seek.c
+50
-0
Extensions/xtc/src/xdrfile.c
Extensions/xtc/src/xdrfile.c
+2634
-0
Extensions/xtc/src/xdrfile_trr.c
Extensions/xtc/src/xdrfile_trr.c
+531
-0
Extensions/xtc/src/xdrfile_xtc.c
Extensions/xtc/src/xdrfile_xtc.c
+164
-0
Extensions/xtc/trr.pyx
Extensions/xtc/trr.pyx
+903
-0
Extensions/xtc/trrlib.pxd
Extensions/xtc/trrlib.pxd
+30
-0
Extensions/xtc/xdrlib.pxd
Extensions/xtc/xdrlib.pxd
+23
-0
Extensions/xtc/xtc.pyx
Extensions/xtc/xtc.pyx
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-0
MDANSE/Data/Atoms/mw
MDANSE/Data/Atoms/mw
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-0
MDANSE/Data/Groups/ace_beginning_nt
MDANSE/Data/Groups/ace_beginning_nt
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MDANSE/Data/Groups/ace_beginning_nt_noh
MDANSE/Data/Groups/ace_beginning_nt_noh
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MDANSE/Data/Groups/adenine
MDANSE/Data/Groups/adenine
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-0
MDANSE/Data/Groups/ala_sidechain
MDANSE/Data/Groups/ala_sidechain
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-0
MDANSE/Data/Groups/ala_sidechain_noh
MDANSE/Data/Groups/ala_sidechain_noh
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MDANSE/Data/Groups/ala_sidechain_uni
MDANSE/Data/Groups/ala_sidechain_uni
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MDANSE/Data/Groups/ala_sidechain_uni2
MDANSE/Data/Groups/ala_sidechain_uni2
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MDANSE/Data/Groups/ala_sidechain_uni3
MDANSE/Data/Groups/ala_sidechain_uni3
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MDANSE/Data/Groups/alanine
MDANSE/Data/Groups/alanine
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MDANSE/Data/Groups/alanine_calpha
MDANSE/Data/Groups/alanine_calpha
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MDANSE/Data/Groups/alanine_ct
MDANSE/Data/Groups/alanine_ct
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MDANSE/Data/Groups/alanine_ct_noh
MDANSE/Data/Groups/alanine_ct_noh
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MDANSE/Data/Groups/alanine_ct_uni
MDANSE/Data/Groups/alanine_ct_uni
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MDANSE/Data/Groups/alanine_ct_uni2
MDANSE/Data/Groups/alanine_ct_uni2
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MDANSE/Data/Groups/alanine_ct_uni3
MDANSE/Data/Groups/alanine_ct_uni3
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MDANSE/Data/Groups/alanine_noh
MDANSE/Data/Groups/alanine_noh
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MDANSE/Data/Groups/alanine_nt
MDANSE/Data/Groups/alanine_nt
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MDANSE/Data/Groups/alanine_nt_ct_noh
MDANSE/Data/Groups/alanine_nt_ct_noh
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MDANSE/Data/Groups/alanine_nt_noh
MDANSE/Data/Groups/alanine_nt_noh
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MDANSE/Data/Groups/alanine_nt_uni
MDANSE/Data/Groups/alanine_nt_uni
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MDANSE/Data/Groups/alanine_nt_uni2
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MDANSE/Data/Groups/alanine_nt_uni3
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MDANSE/Data/Groups/alanine_uni
MDANSE/Data/Groups/alanine_uni
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MDANSE/Data/Groups/alanine_uni2
MDANSE/Data/Groups/alanine_uni2
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MDANSE/Data/Groups/alanine_uni3
MDANSE/Data/Groups/alanine_uni3
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MDANSE/Data/Groups/amide
MDANSE/Data/Groups/amide
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MDANSE/Data/Groups/amide_uni
MDANSE/Data/Groups/amide_uni
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MDANSE/Data/Groups/amide_uni3
MDANSE/Data/Groups/amide_uni3
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MDANSE/Data/Groups/arg_sidechain
MDANSE/Data/Groups/arg_sidechain
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MDANSE/Data/Groups/arg_sidechain_noh
MDANSE/Data/Groups/arg_sidechain_noh
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MDANSE/Data/Groups/arg_sidechain_uni
MDANSE/Data/Groups/arg_sidechain_uni
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MDANSE/Data/Groups/arg_sidechain_uni2
MDANSE/Data/Groups/arg_sidechain_uni2
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MDANSE/Data/Groups/arg_sidechain_uni3
MDANSE/Data/Groups/arg_sidechain_uni3
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MDANSE/Data/Groups/arginine
MDANSE/Data/Groups/arginine
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-0
MDANSE/Data/Groups/arginine_calpha
MDANSE/Data/Groups/arginine_calpha
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MDANSE/Data/Groups/arginine_ct
MDANSE/Data/Groups/arginine_ct
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MDANSE/Data/Groups/arginine_ct_noh
MDANSE/Data/Groups/arginine_ct_noh
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MDANSE/Data/Groups/arginine_ct_uni
MDANSE/Data/Groups/arginine_ct_uni
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-0
MDANSE/Data/Groups/arginine_ct_uni2
MDANSE/Data/Groups/arginine_ct_uni2
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MDANSE/Data/Groups/arginine_ct_uni3
MDANSE/Data/Groups/arginine_ct_uni3
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MDANSE/Data/Groups/arginine_noh
MDANSE/Data/Groups/arginine_noh
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MDANSE/Data/Groups/arginine_nt
MDANSE/Data/Groups/arginine_nt
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MDANSE/Data/Groups/arginine_nt_ct_noh
MDANSE/Data/Groups/arginine_nt_ct_noh
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MDANSE/Data/Groups/arginine_nt_noh
MDANSE/Data/Groups/arginine_nt_noh
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MDANSE/Data/Groups/arginine_nt_uni
MDANSE/Data/Groups/arginine_nt_uni
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MDANSE/Data/Groups/arginine_nt_uni2
MDANSE/Data/Groups/arginine_nt_uni2
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MDANSE/Data/Groups/arginine_nt_uni3
MDANSE/Data/Groups/arginine_nt_uni3
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MDANSE/Data/Groups/arginine_uni
MDANSE/Data/Groups/arginine_uni
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MDANSE/Data/Groups/arginine_uni2
MDANSE/Data/Groups/arginine_uni2
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MDANSE/Data/Groups/arginine_uni3
MDANSE/Data/Groups/arginine_uni3
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MDANSE/Data/Groups/asn_sidechain
MDANSE/Data/Groups/asn_sidechain
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MDANSE/Data/Groups/asn_sidechain_noh
MDANSE/Data/Groups/asn_sidechain_noh
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-0
MDANSE/Data/Groups/asn_sidechain_uni
MDANSE/Data/Groups/asn_sidechain_uni
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MDANSE/Data/Groups/asn_sidechain_uni2
MDANSE/Data/Groups/asn_sidechain_uni2
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-0
MDANSE/Data/Groups/asn_sidechain_uni3
MDANSE/Data/Groups/asn_sidechain_uni3
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-0
MDANSE/Data/Groups/asp_sidechain
MDANSE/Data/Groups/asp_sidechain
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-0
MDANSE/Data/Groups/asp_sidechain_neutral
MDANSE/Data/Groups/asp_sidechain_neutral
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MDANSE/Data/Groups/asp_sidechain_noh
MDANSE/Data/Groups/asp_sidechain_noh
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MDANSE/Data/Groups/asp_sidechain_uni
MDANSE/Data/Groups/asp_sidechain_uni
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MDANSE/Data/Groups/asp_sidechain_uni2
MDANSE/Data/Groups/asp_sidechain_uni2
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MDANSE/Data/Groups/asp_sidechain_uni3
MDANSE/Data/Groups/asp_sidechain_uni3
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MDANSE/Data/Groups/asparagine
MDANSE/Data/Groups/asparagine
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MDANSE/Data/Groups/asparagine_ct
MDANSE/Data/Groups/asparagine_ct
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MDANSE/Data/Groups/asparagine_ct_noh
MDANSE/Data/Groups/asparagine_ct_noh
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MDANSE/Data/Groups/asparagine_ct_uni
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MDANSE/Data/Groups/asparagine_ct_uni2
MDANSE/Data/Groups/asparagine_ct_uni2
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MDANSE/Data/Groups/asparagine_ct_uni3
MDANSE/Data/Groups/asparagine_ct_uni3
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MDANSE/Data/Groups/asparagine_noh
MDANSE/Data/Groups/asparagine_noh
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MDANSE/Data/Groups/asparagine_nt
MDANSE/Data/Groups/asparagine_nt
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MDANSE/Data/Groups/asparagine_nt_ct_noh
MDANSE/Data/Groups/asparagine_nt_ct_noh
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MDANSE/Data/Groups/asparagine_nt_noh
MDANSE/Data/Groups/asparagine_nt_noh
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MDANSE/Data/Groups/asparagine_nt_uni
MDANSE/Data/Groups/asparagine_nt_uni
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MDANSE/Data/Groups/asparagine_nt_uni2
MDANSE/Data/Groups/asparagine_nt_uni2
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MDANSE/Data/Groups/asparagine_nt_uni3
MDANSE/Data/Groups/asparagine_nt_uni3
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MDANSE/Data/Groups/asparagine_uni
MDANSE/Data/Groups/asparagine_uni
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MDANSE/Data/Groups/asparagine_uni2
MDANSE/Data/Groups/asparagine_uni2
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MDANSE/Data/Groups/asparagine_uni3
MDANSE/Data/Groups/asparagine_uni3
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MDANSE/Data/Groups/aspartic_acid
MDANSE/Data/Groups/aspartic_acid
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MDANSE/Data/Groups/aspartic_acid_calpha
MDANSE/Data/Groups/aspartic_acid_calpha
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MDANSE/Data/Groups/aspartic_acid_ct
MDANSE/Data/Groups/aspartic_acid_ct
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MDANSE/Data/Groups/aspartic_acid_ct_noh
MDANSE/Data/Groups/aspartic_acid_ct_noh
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MDANSE/Data/Groups/aspartic_acid_ct_uni
MDANSE/Data/Groups/aspartic_acid_ct_uni
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MDANSE/Data/Groups/aspartic_acid_ct_uni2
MDANSE/Data/Groups/aspartic_acid_ct_uni2
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MDANSE/Data/Groups/aspartic_acid_ct_uni3
MDANSE/Data/Groups/aspartic_acid_ct_uni3
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MDANSE/Data/Groups/aspartic_acid_neutral
MDANSE/Data/Groups/aspartic_acid_neutral
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MDANSE/Data/Groups/aspartic_acid_neutral_calpha
MDANSE/Data/Groups/aspartic_acid_neutral_calpha
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MDANSE/Data/Groups/aspartic_acid_noh
MDANSE/Data/Groups/aspartic_acid_noh
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MDANSE/Data/Groups/aspartic_acid_nt
MDANSE/Data/Groups/aspartic_acid_nt
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MDANSE/Data/Groups/aspartic_acid_nt_ct_noh
MDANSE/Data/Groups/aspartic_acid_nt_ct_noh
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MDANSE/Data/Groups/aspartic_acid_nt_noh
MDANSE/Data/Groups/aspartic_acid_nt_noh
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MDANSE/Data/Groups/aspartic_acid_nt_uni
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MDANSE/Data/Groups/aspartic_acid_nt_uni2
MDANSE/Data/Groups/aspartic_acid_nt_uni2
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MDANSE/Data/Groups/aspartic_acid_nt_uni3
MDANSE/Data/Groups/aspartic_acid_nt_uni3
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MDANSE/Data/Groups/aspartic_acid_uni
MDANSE/Data/Groups/aspartic_acid_uni
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MDANSE/Data/Groups/aspartic_acid_uni2
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MDANSE/Data/Groups/aspartic_acid_uni3
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MDANSE/Data/Groups/bound_heme
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MDANSE/Data/Groups/cym_sidechain
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MDANSE/Data/Groups/cys_sidechain
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MDANSE/Data/Groups/cys_sidechain_noh
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MDANSE/Data/Groups/cys_sidechain_uni
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MDANSE/Data/Groups/cysteine_ct_noh
MDANSE/Data/Groups/cysteine_ct_noh
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MDANSE/Data/Groups/cysteine_ct_uni
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MDANSE/Data/Groups/cysteine_ct_uni2
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MDANSE/Data/Groups/cysteine_ct_uni3
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MDANSE/Data/Groups/cysteine_noh
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MDANSE/Data/Groups/cysteine_nt_uni
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MDANSE/Data/Groups/desoxyribose_5ter_3ter
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MDANSE/Data/Groups/gln_sidechain_uni2
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MDANSE/Data/Groups/glu_sidechain
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MDANSE/Data/Groups/glu_sidechain_neutral
MDANSE/Data/Groups/glu_sidechain_neutral
+16
-0
MDANSE/Data/Groups/glu_sidechain_noh
MDANSE/Data/Groups/glu_sidechain_noh
+9
-0
MDANSE/Data/Groups/glu_sidechain_uni
MDANSE/Data/Groups/glu_sidechain_uni
+12
-0
MDANSE/Data/Groups/glu_sidechain_uni2
MDANSE/Data/Groups/glu_sidechain_uni2
+10
-0
MDANSE/Data/Groups/glu_sidechain_uni3
MDANSE/Data/Groups/glu_sidechain_uni3
+12
-0
MDANSE/Data/Groups/glutamic_acid
MDANSE/Data/Groups/glutamic_acid
+7
-0
MDANSE/Data/Groups/glutamic_acid_calpha
MDANSE/Data/Groups/glutamic_acid_calpha
+5
-0
MDANSE/Data/Groups/glutamic_acid_ct
MDANSE/Data/Groups/glutamic_acid_ct
+7
-0
MDANSE/Data/Groups/glutamic_acid_ct_noh
MDANSE/Data/Groups/glutamic_acid_ct_noh
+7
-0
MDANSE/Data/Groups/glutamic_acid_ct_uni
MDANSE/Data/Groups/glutamic_acid_ct_uni
+7
-0
MDANSE/Data/Groups/glutamic_acid_ct_uni2
MDANSE/Data/Groups/glutamic_acid_ct_uni2
+7
-0
MDANSE/Data/Groups/glutamic_acid_ct_uni3
MDANSE/Data/Groups/glutamic_acid_ct_uni3
+7
-0
MDANSE/Data/Groups/glutamic_acid_neutral
MDANSE/Data/Groups/glutamic_acid_neutral
+7
-0
MDANSE/Data/Groups/glutamic_acid_neutral_calpha
MDANSE/Data/Groups/glutamic_acid_neutral_calpha
+5
-0
MDANSE/Data/Groups/glutamic_acid_noh
MDANSE/Data/Groups/glutamic_acid_noh
+7
-0
MDANSE/Data/Groups/glutamic_acid_nt
MDANSE/Data/Groups/glutamic_acid_nt
+7
-0
MDANSE/Data/Groups/glutamic_acid_nt_ct_noh
MDANSE/Data/Groups/glutamic_acid_nt_ct_noh
+6
-0
MDANSE/Data/Groups/glutamic_acid_nt_noh
MDANSE/Data/Groups/glutamic_acid_nt_noh
+7
-0
MDANSE/Data/Groups/glutamic_acid_nt_uni
MDANSE/Data/Groups/glutamic_acid_nt_uni
+7
-0
MDANSE/Data/Groups/glutamic_acid_nt_uni2
MDANSE/Data/Groups/glutamic_acid_nt_uni2
+7
-0
MDANSE/Data/Groups/glutamic_acid_nt_uni3
MDANSE/Data/Groups/glutamic_acid_nt_uni3
+7
-0
MDANSE/Data/Groups/glutamic_acid_uni
MDANSE/Data/Groups/glutamic_acid_uni
+7
-0
MDANSE/Data/Groups/glutamic_acid_uni2
MDANSE/Data/Groups/glutamic_acid_uni2
+7
-0
MDANSE/Data/Groups/glutamic_acid_uni3
MDANSE/Data/Groups/glutamic_acid_uni3
+7
-0
MDANSE/Data/Groups/glutamine
MDANSE/Data/Groups/glutamine
+7
-0
MDANSE/Data/Groups/glutamine_calpha
MDANSE/Data/Groups/glutamine_calpha
+5
-0
MDANSE/Data/Groups/glutamine_ct
MDANSE/Data/Groups/glutamine_ct
+7
-0
MDANSE/Data/Groups/glutamine_ct_noh
MDANSE/Data/Groups/glutamine_ct_noh
+7
-0
MDANSE/Data/Groups/glutamine_ct_uni
MDANSE/Data/Groups/glutamine_ct_uni
+7
-0
MDANSE/Data/Groups/glutamine_ct_uni2
MDANSE/Data/Groups/glutamine_ct_uni2
+7
-0
MDANSE/Data/Groups/glutamine_ct_uni3
MDANSE/Data/Groups/glutamine_ct_uni3
+7
-0
MDANSE/Data/Groups/glutamine_noh
MDANSE/Data/Groups/glutamine_noh
+7
-0
MDANSE/Data/Groups/glutamine_nt
MDANSE/Data/Groups/glutamine_nt
+7
-0
MDANSE/Data/Groups/glutamine_nt_ct_noh
MDANSE/Data/Groups/glutamine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/glutamine_nt_noh
MDANSE/Data/Groups/glutamine_nt_noh
+7
-0
MDANSE/Data/Groups/glutamine_nt_uni
MDANSE/Data/Groups/glutamine_nt_uni
+7
-0
MDANSE/Data/Groups/glutamine_nt_uni2
MDANSE/Data/Groups/glutamine_nt_uni2
+7
-0
MDANSE/Data/Groups/glutamine_nt_uni3
MDANSE/Data/Groups/glutamine_nt_uni3
+7
-0
MDANSE/Data/Groups/glutamine_uni
MDANSE/Data/Groups/glutamine_uni
+7
-0
MDANSE/Data/Groups/glutamine_uni2
MDANSE/Data/Groups/glutamine_uni2
+7
-0
MDANSE/Data/Groups/glutamine_uni3
MDANSE/Data/Groups/glutamine_uni3
+7
-0
MDANSE/Data/Groups/gly_nt_sidechain
MDANSE/Data/Groups/gly_nt_sidechain
+6
-0
MDANSE/Data/Groups/gly_nt_sidechain_noh
MDANSE/Data/Groups/gly_nt_sidechain_noh
+3
-0
MDANSE/Data/Groups/gly_nt_sidechain_uni
MDANSE/Data/Groups/gly_nt_sidechain_uni
+3
-0
MDANSE/Data/Groups/gly_nt_sidechain_uni2
MDANSE/Data/Groups/gly_nt_sidechain_uni2
+3
-0
MDANSE/Data/Groups/gly_nt_sidechain_uni3
MDANSE/Data/Groups/gly_nt_sidechain_uni3
+3
-0
MDANSE/Data/Groups/gly_sidechain
MDANSE/Data/Groups/gly_sidechain
+6
-0
MDANSE/Data/Groups/gly_sidechain_noh
MDANSE/Data/Groups/gly_sidechain_noh
+3
-0
MDANSE/Data/Groups/gly_sidechain_uni
MDANSE/Data/Groups/gly_sidechain_uni
+5
-0
MDANSE/Data/Groups/gly_sidechain_uni2
MDANSE/Data/Groups/gly_sidechain_uni2
+4
-0
MDANSE/Data/Groups/gly_sidechain_uni3
MDANSE/Data/Groups/gly_sidechain_uni3
+5
-0
MDANSE/Data/Groups/glycine
MDANSE/Data/Groups/glycine
+7
-0
MDANSE/Data/Groups/glycine_calpha
MDANSE/Data/Groups/glycine_calpha
+5
-0
MDANSE/Data/Groups/glycine_ct
MDANSE/Data/Groups/glycine_ct
+7
-0
MDANSE/Data/Groups/glycine_ct_noh
MDANSE/Data/Groups/glycine_ct_noh
+6
-0
MDANSE/Data/Groups/glycine_ct_uni
MDANSE/Data/Groups/glycine_ct_uni
+6
-0
MDANSE/Data/Groups/glycine_ct_uni2
MDANSE/Data/Groups/glycine_ct_uni2
+6
-0
MDANSE/Data/Groups/glycine_ct_uni3
MDANSE/Data/Groups/glycine_ct_uni3
+6
-0
MDANSE/Data/Groups/glycine_noh
MDANSE/Data/Groups/glycine_noh
+6
-0
MDANSE/Data/Groups/glycine_nt
MDANSE/Data/Groups/glycine_nt
+7
-0
MDANSE/Data/Groups/glycine_nt_ct_noh
MDANSE/Data/Groups/glycine_nt_ct_noh
+5
-0
MDANSE/Data/Groups/glycine_nt_noh
MDANSE/Data/Groups/glycine_nt_noh
+6
-0
MDANSE/Data/Groups/glycine_nt_uni
MDANSE/Data/Groups/glycine_nt_uni
+6
-0
MDANSE/Data/Groups/glycine_nt_uni2
MDANSE/Data/Groups/glycine_nt_uni2
+6
-0
MDANSE/Data/Groups/glycine_nt_uni3
MDANSE/Data/Groups/glycine_nt_uni3
+6
-0
MDANSE/Data/Groups/glycine_uni
MDANSE/Data/Groups/glycine_uni
+9
-0
MDANSE/Data/Groups/glycine_uni2
MDANSE/Data/Groups/glycine_uni2
+6
-0
MDANSE/Data/Groups/glycine_uni3
MDANSE/Data/Groups/glycine_uni3
+9
-0
MDANSE/Data/Groups/guanine
MDANSE/Data/Groups/guanine
+25
-0
MDANSE/Data/Groups/hid_sidechain
MDANSE/Data/Groups/hid_sidechain
+17
-0
MDANSE/Data/Groups/hid_sidechain_noh
MDANSE/Data/Groups/hid_sidechain_noh
+10
-0
MDANSE/Data/Groups/hid_sidechain_uni
MDANSE/Data/Groups/hid_sidechain_uni
+21
-0
MDANSE/Data/Groups/hid_sidechain_uni2
MDANSE/Data/Groups/hid_sidechain_uni2
+12
-0
MDANSE/Data/Groups/hid_sidechain_uni3
MDANSE/Data/Groups/hid_sidechain_uni3
+18
-0
MDANSE/Data/Groups/hie_sidechain
MDANSE/Data/Groups/hie_sidechain
+17
-0
MDANSE/Data/Groups/hie_sidechain_noh
MDANSE/Data/Groups/hie_sidechain_noh
+10
-0
MDANSE/Data/Groups/hie_sidechain_uni
MDANSE/Data/Groups/hie_sidechain_uni
+15
-0
MDANSE/Data/Groups/hie_sidechain_uni2
MDANSE/Data/Groups/hie_sidechain_uni2
+12
-0
MDANSE/Data/Groups/hie_sidechain_uni3
MDANSE/Data/Groups/hie_sidechain_uni3
+13
-0
MDANSE/Data/Groups/hip_sidechain
MDANSE/Data/Groups/hip_sidechain
+18
-0
MDANSE/Data/Groups/hip_sidechain_noh
MDANSE/Data/Groups/hip_sidechain_noh
+10
-0
MDANSE/Data/Groups/hip_sidechain_uni
MDANSE/Data/Groups/hip_sidechain_uni
+17
-0
MDANSE/Data/Groups/hip_sidechain_uni2
MDANSE/Data/Groups/hip_sidechain_uni2
+13
-0
MDANSE/Data/Groups/hip_sidechain_uni3
MDANSE/Data/Groups/hip_sidechain_uni3
+14
-0
MDANSE/Data/Groups/histidine
MDANSE/Data/Groups/histidine
+7
-0
MDANSE/Data/Groups/histidine_calpha
MDANSE/Data/Groups/histidine_calpha
+5
-0
MDANSE/Data/Groups/histidine_ct
MDANSE/Data/Groups/histidine_ct
+7
-0
MDANSE/Data/Groups/histidine_ct_noh
MDANSE/Data/Groups/histidine_ct_noh
+7
-0
MDANSE/Data/Groups/histidine_ct_uni
MDANSE/Data/Groups/histidine_ct_uni
+7
-0
MDANSE/Data/Groups/histidine_ct_uni2
MDANSE/Data/Groups/histidine_ct_uni2
+7
-0
MDANSE/Data/Groups/histidine_deltah
MDANSE/Data/Groups/histidine_deltah
+7
-0
MDANSE/Data/Groups/histidine_deltah_calpha
MDANSE/Data/Groups/histidine_deltah_calpha
+5
-0
MDANSE/Data/Groups/histidine_deltah_ct
MDANSE/Data/Groups/histidine_deltah_ct
+7
-0
MDANSE/Data/Groups/histidine_deltah_ct_noh
MDANSE/Data/Groups/histidine_deltah_ct_noh
+7
-0
MDANSE/Data/Groups/histidine_deltah_ct_uni
MDANSE/Data/Groups/histidine_deltah_ct_uni
+7
-0
MDANSE/Data/Groups/histidine_deltah_ct_uni2
MDANSE/Data/Groups/histidine_deltah_ct_uni2
+7
-0
MDANSE/Data/Groups/histidine_deltah_noh
MDANSE/Data/Groups/histidine_deltah_noh
+7
-0
MDANSE/Data/Groups/histidine_deltah_nt
MDANSE/Data/Groups/histidine_deltah_nt
+7
-0
MDANSE/Data/Groups/histidine_deltah_nt_ct_noh
MDANSE/Data/Groups/histidine_deltah_nt_ct_noh
+6
-0
MDANSE/Data/Groups/histidine_deltah_nt_noh
MDANSE/Data/Groups/histidine_deltah_nt_noh
+7
-0
MDANSE/Data/Groups/histidine_deltah_nt_uni
MDANSE/Data/Groups/histidine_deltah_nt_uni
+7
-0
MDANSE/Data/Groups/histidine_deltah_nt_uni2
MDANSE/Data/Groups/histidine_deltah_nt_uni2
+7
-0
MDANSE/Data/Groups/histidine_deltah_uni
MDANSE/Data/Groups/histidine_deltah_uni
+7
-0
MDANSE/Data/Groups/histidine_deltah_uni2
MDANSE/Data/Groups/histidine_deltah_uni2
+7
-0
MDANSE/Data/Groups/histidine_deltah_uni3
MDANSE/Data/Groups/histidine_deltah_uni3
+7
-0
MDANSE/Data/Groups/histidine_epsilonh
MDANSE/Data/Groups/histidine_epsilonh
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_calpha
MDANSE/Data/Groups/histidine_epsilonh_calpha
+5
-0
MDANSE/Data/Groups/histidine_epsilonh_ct
MDANSE/Data/Groups/histidine_epsilonh_ct
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_ct_noh
MDANSE/Data/Groups/histidine_epsilonh_ct_noh
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_ct_uni
MDANSE/Data/Groups/histidine_epsilonh_ct_uni
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_ct_uni2
MDANSE/Data/Groups/histidine_epsilonh_ct_uni2
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_noh
MDANSE/Data/Groups/histidine_epsilonh_noh
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_nt
MDANSE/Data/Groups/histidine_epsilonh_nt
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_nt_ct_noh
MDANSE/Data/Groups/histidine_epsilonh_nt_ct_noh
+6
-0
MDANSE/Data/Groups/histidine_epsilonh_nt_noh
MDANSE/Data/Groups/histidine_epsilonh_nt_noh
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_nt_uni
MDANSE/Data/Groups/histidine_epsilonh_nt_uni
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_nt_uni2
MDANSE/Data/Groups/histidine_epsilonh_nt_uni2
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_uni
MDANSE/Data/Groups/histidine_epsilonh_uni
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_uni2
MDANSE/Data/Groups/histidine_epsilonh_uni2
+7
-0
MDANSE/Data/Groups/histidine_epsilonh_uni3
MDANSE/Data/Groups/histidine_epsilonh_uni3
+7
-0
MDANSE/Data/Groups/histidine_noh
MDANSE/Data/Groups/histidine_noh
+7
-0
MDANSE/Data/Groups/histidine_nt
MDANSE/Data/Groups/histidine_nt
+7
-0
MDANSE/Data/Groups/histidine_nt_ct_noh
MDANSE/Data/Groups/histidine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/histidine_nt_noh
MDANSE/Data/Groups/histidine_nt_noh
+7
-0
MDANSE/Data/Groups/histidine_nt_uni
MDANSE/Data/Groups/histidine_nt_uni
+7
-0
MDANSE/Data/Groups/histidine_nt_uni2
MDANSE/Data/Groups/histidine_nt_uni2
+7
-0
MDANSE/Data/Groups/histidine_plus
MDANSE/Data/Groups/histidine_plus
+7
-0
MDANSE/Data/Groups/histidine_plus_calpha
MDANSE/Data/Groups/histidine_plus_calpha
+5
-0
MDANSE/Data/Groups/histidine_plus_ct
MDANSE/Data/Groups/histidine_plus_ct
+7
-0
MDANSE/Data/Groups/histidine_plus_ct_noh
MDANSE/Data/Groups/histidine_plus_ct_noh
+7
-0
MDANSE/Data/Groups/histidine_plus_ct_uni
MDANSE/Data/Groups/histidine_plus_ct_uni
+7
-0
MDANSE/Data/Groups/histidine_plus_ct_uni2
MDANSE/Data/Groups/histidine_plus_ct_uni2
+7
-0
MDANSE/Data/Groups/histidine_plus_noh
MDANSE/Data/Groups/histidine_plus_noh
+7
-0
MDANSE/Data/Groups/histidine_plus_nt
MDANSE/Data/Groups/histidine_plus_nt
+7
-0
MDANSE/Data/Groups/histidine_plus_nt_ct_noh
MDANSE/Data/Groups/histidine_plus_nt_ct_noh
+6
-0
MDANSE/Data/Groups/histidine_plus_nt_noh
MDANSE/Data/Groups/histidine_plus_nt_noh
+7
-0
MDANSE/Data/Groups/histidine_plus_nt_uni
MDANSE/Data/Groups/histidine_plus_nt_uni
+7
-0
MDANSE/Data/Groups/histidine_plus_nt_uni2
MDANSE/Data/Groups/histidine_plus_nt_uni2
+7
-0
MDANSE/Data/Groups/histidine_plus_uni
MDANSE/Data/Groups/histidine_plus_uni
+7
-0
MDANSE/Data/Groups/histidine_plus_uni2
MDANSE/Data/Groups/histidine_plus_uni2
+7
-0
MDANSE/Data/Groups/histidine_plus_uni3
MDANSE/Data/Groups/histidine_plus_uni3
+7
-0
MDANSE/Data/Groups/histidine_uni
MDANSE/Data/Groups/histidine_uni
+7
-0
MDANSE/Data/Groups/histidine_uni2
MDANSE/Data/Groups/histidine_uni2
+7
-0
MDANSE/Data/Groups/ile_sidechain
MDANSE/Data/Groups/ile_sidechain
+19
-0
MDANSE/Data/Groups/ile_sidechain_noh
MDANSE/Data/Groups/ile_sidechain_noh
+9
-0
MDANSE/Data/Groups/ile_sidechain_uni
MDANSE/Data/Groups/ile_sidechain_uni
+11
-0
MDANSE/Data/Groups/ile_sidechain_uni2
MDANSE/Data/Groups/ile_sidechain_uni2
+9
-0
MDANSE/Data/Groups/ile_sidechain_uni3
MDANSE/Data/Groups/ile_sidechain_uni3
+11
-0
MDANSE/Data/Groups/isoleucine
MDANSE/Data/Groups/isoleucine
+7
-0
MDANSE/Data/Groups/isoleucine_calpha
MDANSE/Data/Groups/isoleucine_calpha
+5
-0
MDANSE/Data/Groups/isoleucine_ct
MDANSE/Data/Groups/isoleucine_ct
+7
-0
MDANSE/Data/Groups/isoleucine_ct_noh
MDANSE/Data/Groups/isoleucine_ct_noh
+7
-0
MDANSE/Data/Groups/isoleucine_ct_uni
MDANSE/Data/Groups/isoleucine_ct_uni
+7
-0
MDANSE/Data/Groups/isoleucine_ct_uni2
MDANSE/Data/Groups/isoleucine_ct_uni2
+7
-0
MDANSE/Data/Groups/isoleucine_ct_uni3
MDANSE/Data/Groups/isoleucine_ct_uni3
+7
-0
MDANSE/Data/Groups/isoleucine_noh
MDANSE/Data/Groups/isoleucine_noh
+7
-0
MDANSE/Data/Groups/isoleucine_nt
MDANSE/Data/Groups/isoleucine_nt
+7
-0
MDANSE/Data/Groups/isoleucine_nt_ct_noh
MDANSE/Data/Groups/isoleucine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/isoleucine_nt_noh
MDANSE/Data/Groups/isoleucine_nt_noh
+7
-0
MDANSE/Data/Groups/isoleucine_nt_uni
MDANSE/Data/Groups/isoleucine_nt_uni
+7
-0
MDANSE/Data/Groups/isoleucine_nt_uni2
MDANSE/Data/Groups/isoleucine_nt_uni2
+7
-0
MDANSE/Data/Groups/isoleucine_nt_uni3
MDANSE/Data/Groups/isoleucine_nt_uni3
+7
-0
MDANSE/Data/Groups/isoleucine_uni
MDANSE/Data/Groups/isoleucine_uni
+7
-0
MDANSE/Data/Groups/isoleucine_uni2
MDANSE/Data/Groups/isoleucine_uni2
+7
-0
MDANSE/Data/Groups/isoleucine_uni3
MDANSE/Data/Groups/isoleucine_uni3
+7
-0
MDANSE/Data/Groups/leu_sidechain
MDANSE/Data/Groups/leu_sidechain
+19
-0
MDANSE/Data/Groups/leu_sidechain_noh
MDANSE/Data/Groups/leu_sidechain_noh
+8
-0
MDANSE/Data/Groups/leu_sidechain_uni
MDANSE/Data/Groups/leu_sidechain_uni
+11
-0
MDANSE/Data/Groups/leu_sidechain_uni2
MDANSE/Data/Groups/leu_sidechain_uni2
+9
-0
MDANSE/Data/Groups/leu_sidechain_uni3
MDANSE/Data/Groups/leu_sidechain_uni3
+11
-0
MDANSE/Data/Groups/leucine
MDANSE/Data/Groups/leucine
+7
-0
MDANSE/Data/Groups/leucine_calpha
MDANSE/Data/Groups/leucine_calpha
+5
-0
MDANSE/Data/Groups/leucine_ct
MDANSE/Data/Groups/leucine_ct
+7
-0
MDANSE/Data/Groups/leucine_ct_noh
MDANSE/Data/Groups/leucine_ct_noh
+7
-0
MDANSE/Data/Groups/leucine_ct_uni
MDANSE/Data/Groups/leucine_ct_uni
+7
-0
MDANSE/Data/Groups/leucine_ct_uni2
MDANSE/Data/Groups/leucine_ct_uni2
+7
-0
MDANSE/Data/Groups/leucine_ct_uni3
MDANSE/Data/Groups/leucine_ct_uni3
+7
-0
MDANSE/Data/Groups/leucine_noh
MDANSE/Data/Groups/leucine_noh
+7
-0
MDANSE/Data/Groups/leucine_nt
MDANSE/Data/Groups/leucine_nt
+7
-0
MDANSE/Data/Groups/leucine_nt_ct_noh
MDANSE/Data/Groups/leucine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/leucine_nt_noh
MDANSE/Data/Groups/leucine_nt_noh
+7
-0
MDANSE/Data/Groups/leucine_nt_uni
MDANSE/Data/Groups/leucine_nt_uni
+7
-0
MDANSE/Data/Groups/leucine_nt_uni2
MDANSE/Data/Groups/leucine_nt_uni2
+7
-0
MDANSE/Data/Groups/leucine_nt_uni3
MDANSE/Data/Groups/leucine_nt_uni3
+7
-0
MDANSE/Data/Groups/leucine_uni
MDANSE/Data/Groups/leucine_uni
+7
-0
MDANSE/Data/Groups/leucine_uni2
MDANSE/Data/Groups/leucine_uni2
+7
-0
MDANSE/Data/Groups/leucine_uni3
MDANSE/Data/Groups/leucine_uni3
+7
-0
MDANSE/Data/Groups/lys_sidechain
MDANSE/Data/Groups/lys_sidechain
+22
-0
MDANSE/Data/Groups/lys_sidechain_neutral
MDANSE/Data/Groups/lys_sidechain_neutral
+27
-0
MDANSE/Data/Groups/lys_sidechain_noh
MDANSE/Data/Groups/lys_sidechain_noh
+9
-0
MDANSE/Data/Groups/lys_sidechain_uni
MDANSE/Data/Groups/lys_sidechain_uni
+17
-0
MDANSE/Data/Groups/lys_sidechain_uni2
MDANSE/Data/Groups/lys_sidechain_uni2
+13
-0
MDANSE/Data/Groups/lys_sidechain_uni3
MDANSE/Data/Groups/lys_sidechain_uni3
+17
-0
MDANSE/Data/Groups/lysine
MDANSE/Data/Groups/lysine
+7
-0
MDANSE/Data/Groups/lysine_calpha
MDANSE/Data/Groups/lysine_calpha
+5
-0
MDANSE/Data/Groups/lysine_ct
MDANSE/Data/Groups/lysine_ct
+7
-0
MDANSE/Data/Groups/lysine_ct_noh
MDANSE/Data/Groups/lysine_ct_noh
+7
-0
MDANSE/Data/Groups/lysine_ct_uni
MDANSE/Data/Groups/lysine_ct_uni
+7
-0
MDANSE/Data/Groups/lysine_ct_uni2
MDANSE/Data/Groups/lysine_ct_uni2
+7
-0
MDANSE/Data/Groups/lysine_ct_uni3
MDANSE/Data/Groups/lysine_ct_uni3
+7
-0
MDANSE/Data/Groups/lysine_neutral
MDANSE/Data/Groups/lysine_neutral
+27
-0
MDANSE/Data/Groups/lysine_neutral_calpha
MDANSE/Data/Groups/lysine_neutral_calpha
+5
-0
MDANSE/Data/Groups/lysine_neutral_ct
MDANSE/Data/Groups/lysine_neutral_ct
+33
-0
MDANSE/Data/Groups/lysine_neutral_noh
MDANSE/Data/Groups/lysine_neutral_noh
+7
-0
MDANSE/Data/Groups/lysine_neutral_nt
MDANSE/Data/Groups/lysine_neutral_nt
+33
-0
MDANSE/Data/Groups/lysine_noh
MDANSE/Data/Groups/lysine_noh
+7
-0
MDANSE/Data/Groups/lysine_nt
MDANSE/Data/Groups/lysine_nt
+7
-0
MDANSE/Data/Groups/lysine_nt_ct_noh
MDANSE/Data/Groups/lysine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/lysine_nt_noh
MDANSE/Data/Groups/lysine_nt_noh
+7
-0
MDANSE/Data/Groups/lysine_nt_uni
MDANSE/Data/Groups/lysine_nt_uni
+7
-0
MDANSE/Data/Groups/lysine_nt_uni2
MDANSE/Data/Groups/lysine_nt_uni2
+7
-0
MDANSE/Data/Groups/lysine_nt_uni3
MDANSE/Data/Groups/lysine_nt_uni3
+7
-0
MDANSE/Data/Groups/lysine_uni
MDANSE/Data/Groups/lysine_uni
+7
-0
MDANSE/Data/Groups/lysine_uni2
MDANSE/Data/Groups/lysine_uni2
+7
-0
MDANSE/Data/Groups/lysine_uni3
MDANSE/Data/Groups/lysine_uni3
+7
-0
MDANSE/Data/Groups/met_sidechain
MDANSE/Data/Groups/met_sidechain
+17
-0
MDANSE/Data/Groups/met_sidechain_noh
MDANSE/Data/Groups/met_sidechain_noh
+8
-0
MDANSE/Data/Groups/met_sidechain_uni
MDANSE/Data/Groups/met_sidechain_uni
+10
-0
MDANSE/Data/Groups/met_sidechain_uni2
MDANSE/Data/Groups/met_sidechain_uni2
+7
-0
MDANSE/Data/Groups/met_sidechain_uni3
MDANSE/Data/Groups/met_sidechain_uni3
+10
-0
MDANSE/Data/Groups/methionine
MDANSE/Data/Groups/methionine
+7
-0
MDANSE/Data/Groups/methionine_calpha
MDANSE/Data/Groups/methionine_calpha
+5
-0
MDANSE/Data/Groups/methionine_ct
MDANSE/Data/Groups/methionine_ct
+7
-0
MDANSE/Data/Groups/methionine_ct_noh
MDANSE/Data/Groups/methionine_ct_noh
+7
-0
MDANSE/Data/Groups/methionine_ct_uni
MDANSE/Data/Groups/methionine_ct_uni
+7
-0
MDANSE/Data/Groups/methionine_ct_uni2
MDANSE/Data/Groups/methionine_ct_uni2
+6
-0
MDANSE/Data/Groups/methionine_ct_uni3
MDANSE/Data/Groups/methionine_ct_uni3
+7
-0
MDANSE/Data/Groups/methionine_noh
MDANSE/Data/Groups/methionine_noh
+7
-0
MDANSE/Data/Groups/methionine_nt
MDANSE/Data/Groups/methionine_nt
+7
-0
MDANSE/Data/Groups/methionine_nt_ct_noh
MDANSE/Data/Groups/methionine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/methionine_nt_noh
MDANSE/Data/Groups/methionine_nt_noh
+7
-0
MDANSE/Data/Groups/methionine_nt_uni
MDANSE/Data/Groups/methionine_nt_uni
+7
-0
MDANSE/Data/Groups/methionine_nt_uni2
MDANSE/Data/Groups/methionine_nt_uni2
+6
-0
MDANSE/Data/Groups/methionine_nt_uni3
MDANSE/Data/Groups/methionine_nt_uni3
+7
-0
MDANSE/Data/Groups/methionine_uni
MDANSE/Data/Groups/methionine_uni
+8
-0
MDANSE/Data/Groups/methionine_uni2
MDANSE/Data/Groups/methionine_uni2
+6
-0
MDANSE/Data/Groups/methionine_uni3
MDANSE/Data/Groups/methionine_uni3
+8
-0
MDANSE/Data/Groups/methyl
MDANSE/Data/Groups/methyl
+16
-0
MDANSE/Data/Groups/na_phosphate
MDANSE/Data/Groups/na_phosphate
+13
-0
MDANSE/Data/Groups/nmethyl_ct
MDANSE/Data/Groups/nmethyl_ct
+25
-0
MDANSE/Data/Groups/nmethyl_ct_noh
MDANSE/Data/Groups/nmethyl_ct_noh
+14
-0
MDANSE/Data/Groups/peptide
MDANSE/Data/Groups/peptide
+12
-0
MDANSE/Data/Groups/peptide_ct
MDANSE/Data/Groups/peptide_ct
+13
-0
MDANSE/Data/Groups/peptide_ct_noh
MDANSE/Data/Groups/peptide_ct_noh
+10
-0
MDANSE/Data/Groups/peptide_ct_uni
MDANSE/Data/Groups/peptide_ct_uni
+13
-0
MDANSE/Data/Groups/peptide_ct_uni2
MDANSE/Data/Groups/peptide_ct_uni2
+11
-0
MDANSE/Data/Groups/peptide_ct_uni3
MDANSE/Data/Groups/peptide_ct_uni3
+13
-0
MDANSE/Data/Groups/peptide_glycine_ct_uni
MDANSE/Data/Groups/peptide_glycine_ct_uni
+13
-0
MDANSE/Data/Groups/peptide_glycine_ct_uni3
MDANSE/Data/Groups/peptide_glycine_ct_uni3
+13
-0
MDANSE/Data/Groups/peptide_glycine_nt_uni
MDANSE/Data/Groups/peptide_glycine_nt_uni
+19
-0
MDANSE/Data/Groups/peptide_glycine_nt_uni3
MDANSE/Data/Groups/peptide_glycine_nt_uni3
+19
-0
MDANSE/Data/Groups/peptide_glycine_uni
MDANSE/Data/Groups/peptide_glycine_uni
+12
-0
MDANSE/Data/Groups/peptide_glycine_uni3
MDANSE/Data/Groups/peptide_glycine_uni3
+12
-0
MDANSE/Data/Groups/peptide_noh
MDANSE/Data/Groups/peptide_noh
+9
-0
MDANSE/Data/Groups/peptide_nt
MDANSE/Data/Groups/peptide_nt
+17
-0
MDANSE/Data/Groups/peptide_nt_ct
MDANSE/Data/Groups/peptide_nt_ct
+15
-0
MDANSE/Data/Groups/peptide_nt_ct_noh
MDANSE/Data/Groups/peptide_nt_ct_noh
+10
-0
MDANSE/Data/Groups/peptide_nt_noh
MDANSE/Data/Groups/peptide_nt_noh
+9
-0
MDANSE/Data/Groups/peptide_nt_uni
MDANSE/Data/Groups/peptide_nt_uni
+18
-0
MDANSE/Data/Groups/peptide_nt_uni2
MDANSE/Data/Groups/peptide_nt_uni2
+16
-0
MDANSE/Data/Groups/peptide_nt_uni3
MDANSE/Data/Groups/peptide_nt_uni3
+18
-0
MDANSE/Data/Groups/peptide_proline
MDANSE/Data/Groups/peptide_proline
+11
-0
MDANSE/Data/Groups/peptide_proline_ct
MDANSE/Data/Groups/peptide_proline_ct
+12
-0
MDANSE/Data/Groups/peptide_proline_ct_noh
MDANSE/Data/Groups/peptide_proline_ct_noh
+10
-0
MDANSE/Data/Groups/peptide_proline_ct_uni
MDANSE/Data/Groups/peptide_proline_ct_uni
+12
-0
MDANSE/Data/Groups/peptide_proline_ct_uni2
MDANSE/Data/Groups/peptide_proline_ct_uni2
+10
-0
MDANSE/Data/Groups/peptide_proline_ct_uni3
MDANSE/Data/Groups/peptide_proline_ct_uni3
+12
-0
MDANSE/Data/Groups/peptide_proline_noh
MDANSE/Data/Groups/peptide_proline_noh
+9
-0
MDANSE/Data/Groups/peptide_proline_nt
MDANSE/Data/Groups/peptide_proline_nt
+13
-0
MDANSE/Data/Groups/peptide_proline_nt_ct_noh
MDANSE/Data/Groups/peptide_proline_nt_ct_noh
+10
-0
MDANSE/Data/Groups/peptide_proline_nt_noh
MDANSE/Data/Groups/peptide_proline_nt_noh
+8
-0
MDANSE/Data/Groups/peptide_proline_nt_uni
MDANSE/Data/Groups/peptide_proline_nt_uni
+13
-0
MDANSE/Data/Groups/peptide_proline_nt_uni2
MDANSE/Data/Groups/peptide_proline_nt_uni2
+11
-0
MDANSE/Data/Groups/peptide_proline_nt_uni3
MDANSE/Data/Groups/peptide_proline_nt_uni3
+13
-0
MDANSE/Data/Groups/peptide_proline_uni
MDANSE/Data/Groups/peptide_proline_uni
+11
-0
MDANSE/Data/Groups/peptide_proline_uni2
MDANSE/Data/Groups/peptide_proline_uni2
+9
-0
MDANSE/Data/Groups/peptide_proline_uni3
MDANSE/Data/Groups/peptide_proline_uni3
+11
-0
MDANSE/Data/Groups/peptide_uni
MDANSE/Data/Groups/peptide_uni
+12
-0
MDANSE/Data/Groups/peptide_uni2
MDANSE/Data/Groups/peptide_uni2
+10
-0
MDANSE/Data/Groups/peptide_uni3
MDANSE/Data/Groups/peptide_uni3
+12
-0
MDANSE/Data/Groups/phe_sidechain
MDANSE/Data/Groups/phe_sidechain
+20
-0
MDANSE/Data/Groups/phe_sidechain_noh
MDANSE/Data/Groups/phe_sidechain_noh
+11
-0
MDANSE/Data/Groups/phe_sidechain_uni
MDANSE/Data/Groups/phe_sidechain_uni
+23
-0
MDANSE/Data/Groups/phe_sidechain_uni2
MDANSE/Data/Groups/phe_sidechain_uni2
+12
-0
MDANSE/Data/Groups/phe_sidechain_uni3
MDANSE/Data/Groups/phe_sidechain_uni3
+14
-0
MDANSE/Data/Groups/phenylalanine
MDANSE/Data/Groups/phenylalanine
+7
-0
MDANSE/Data/Groups/phenylalanine_calpha
MDANSE/Data/Groups/phenylalanine_calpha
+5
-0
MDANSE/Data/Groups/phenylalanine_ct
MDANSE/Data/Groups/phenylalanine_ct
+7
-0
MDANSE/Data/Groups/phenylalanine_ct_noh
MDANSE/Data/Groups/phenylalanine_ct_noh
+7
-0
MDANSE/Data/Groups/phenylalanine_ct_uni
MDANSE/Data/Groups/phenylalanine_ct_uni
+7
-0
MDANSE/Data/Groups/phenylalanine_ct_uni2
MDANSE/Data/Groups/phenylalanine_ct_uni2
+7
-0
MDANSE/Data/Groups/phenylalanine_noh
MDANSE/Data/Groups/phenylalanine_noh
+7
-0
MDANSE/Data/Groups/phenylalanine_nt
MDANSE/Data/Groups/phenylalanine_nt
+7
-0
MDANSE/Data/Groups/phenylalanine_nt_ct_noh
MDANSE/Data/Groups/phenylalanine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/phenylalanine_nt_noh
MDANSE/Data/Groups/phenylalanine_nt_noh
+7
-0
MDANSE/Data/Groups/phenylalanine_nt_uni
MDANSE/Data/Groups/phenylalanine_nt_uni
+7
-0
MDANSE/Data/Groups/phenylalanine_nt_uni2
MDANSE/Data/Groups/phenylalanine_nt_uni2
+7
-0
MDANSE/Data/Groups/phenylalanine_uni
MDANSE/Data/Groups/phenylalanine_uni
+7
-0
MDANSE/Data/Groups/phenylalanine_uni2
MDANSE/Data/Groups/phenylalanine_uni2
+7
-0
MDANSE/Data/Groups/phenylalanine_uni3
MDANSE/Data/Groups/phenylalanine_uni3
+7
-0
MDANSE/Data/Groups/pro_sidechain
MDANSE/Data/Groups/pro_sidechain
+15
-0
MDANSE/Data/Groups/pro_sidechain_noh
MDANSE/Data/Groups/pro_sidechain_noh
+7
-0
MDANSE/Data/Groups/pro_sidechain_nt
MDANSE/Data/Groups/pro_sidechain_nt
+15
-0
MDANSE/Data/Groups/pro_sidechain_uni
MDANSE/Data/Groups/pro_sidechain_uni
+10
-0
MDANSE/Data/Groups/pro_sidechain_uni2
MDANSE/Data/Groups/pro_sidechain_uni2
+8
-0
MDANSE/Data/Groups/pro_sidechain_uni3
MDANSE/Data/Groups/pro_sidechain_uni3
+10
-0
MDANSE/Data/Groups/proline
MDANSE/Data/Groups/proline
+7
-0
MDANSE/Data/Groups/proline_calpha
MDANSE/Data/Groups/proline_calpha
+5
-0
MDANSE/Data/Groups/proline_ct
MDANSE/Data/Groups/proline_ct
+7
-0
MDANSE/Data/Groups/proline_ct_noh
MDANSE/Data/Groups/proline_ct_noh
+7
-0
MDANSE/Data/Groups/proline_ct_uni
MDANSE/Data/Groups/proline_ct_uni
+7
-0
MDANSE/Data/Groups/proline_ct_uni2
MDANSE/Data/Groups/proline_ct_uni2
+7
-0
MDANSE/Data/Groups/proline_ct_uni3
MDANSE/Data/Groups/proline_ct_uni3
+7
-0
MDANSE/Data/Groups/proline_noh
MDANSE/Data/Groups/proline_noh
+7
-0
MDANSE/Data/Groups/proline_nt
MDANSE/Data/Groups/proline_nt
+7
-0
MDANSE/Data/Groups/proline_nt_ct_noh
MDANSE/Data/Groups/proline_nt_ct_noh
+6
-0
MDANSE/Data/Groups/proline_nt_noh
MDANSE/Data/Groups/proline_nt_noh
+7
-0
MDANSE/Data/Groups/proline_nt_uni
MDANSE/Data/Groups/proline_nt_uni
+7
-0
MDANSE/Data/Groups/proline_nt_uni2
MDANSE/Data/Groups/proline_nt_uni2
+7
-0
MDANSE/Data/Groups/proline_nt_uni3
MDANSE/Data/Groups/proline_nt_uni3
+7
-0
MDANSE/Data/Groups/proline_uni
MDANSE/Data/Groups/proline_uni
+7
-0
MDANSE/Data/Groups/proline_uni2
MDANSE/Data/Groups/proline_uni2
+7
-0
MDANSE/Data/Groups/proline_uni3
MDANSE/Data/Groups/proline_uni3
+7
-0
MDANSE/Data/Groups/r-adenosine
MDANSE/Data/Groups/r-adenosine
+45
-0
MDANSE/Data/Groups/r-adenosine_3ter
MDANSE/Data/Groups/r-adenosine_3ter
+46
-0
MDANSE/Data/Groups/r-adenosine_5ter
MDANSE/Data/Groups/r-adenosine_5ter
+42
-0
MDANSE/Data/Groups/r-adenosine_5ter_3ter
MDANSE/Data/Groups/r-adenosine_5ter_3ter
+43
-0
MDANSE/Data/Groups/r-cytosine
MDANSE/Data/Groups/r-cytosine
+43
-0
MDANSE/Data/Groups/r-cytosine_3ter
MDANSE/Data/Groups/r-cytosine_3ter
+44
-0
MDANSE/Data/Groups/r-cytosine_5ter
MDANSE/Data/Groups/r-cytosine_5ter
+40
-0
MDANSE/Data/Groups/r-cytosine_5ter_3ter
MDANSE/Data/Groups/r-cytosine_5ter_3ter
+41
-0
MDANSE/Data/Groups/r-guanosine
MDANSE/Data/Groups/r-guanosine
+46
-0
MDANSE/Data/Groups/r-guanosine_3ter
MDANSE/Data/Groups/r-guanosine_3ter
+47
-0
MDANSE/Data/Groups/r-guanosine_5ter
MDANSE/Data/Groups/r-guanosine_5ter
+43
-0
MDANSE/Data/Groups/r-guanosine_5ter_3ter
MDANSE/Data/Groups/r-guanosine_5ter_3ter
+44
-0
MDANSE/Data/Groups/r-uracil
MDANSE/Data/Groups/r-uracil
+42
-0
MDANSE/Data/Groups/r-uracil_3ter
MDANSE/Data/Groups/r-uracil_3ter
+43
-0
MDANSE/Data/Groups/r-uracil_5ter
MDANSE/Data/Groups/r-uracil_5ter
+39
-0
MDANSE/Data/Groups/r-uracil_5ter_3ter
MDANSE/Data/Groups/r-uracil_5ter_3ter
+40
-0
MDANSE/Data/Groups/ribose
MDANSE/Data/Groups/ribose
+27
-0
MDANSE/Data/Groups/ribose_3ter
MDANSE/Data/Groups/ribose_3ter
+28
-0
MDANSE/Data/Groups/ribose_5ter
MDANSE/Data/Groups/ribose_5ter
+27
-0
MDANSE/Data/Groups/ribose_5ter_3ter
MDANSE/Data/Groups/ribose_5ter_3ter
+28
-0
MDANSE/Data/Groups/ser_sidechain
MDANSE/Data/Groups/ser_sidechain
+11
-0
MDANSE/Data/Groups/ser_sidechain_noh
MDANSE/Data/Groups/ser_sidechain_noh
+7
-0
MDANSE/Data/Groups/ser_sidechain_uni
MDANSE/Data/Groups/ser_sidechain_uni
+10
-0
MDANSE/Data/Groups/ser_sidechain_uni2
MDANSE/Data/Groups/ser_sidechain_uni2
+8
-0
MDANSE/Data/Groups/ser_sidechain_uni3
MDANSE/Data/Groups/ser_sidechain_uni3
+10
-0
MDANSE/Data/Groups/serine
MDANSE/Data/Groups/serine
+7
-0
MDANSE/Data/Groups/serine_calpha
MDANSE/Data/Groups/serine_calpha
+5
-0
MDANSE/Data/Groups/serine_ct
MDANSE/Data/Groups/serine_ct
+7
-0
MDANSE/Data/Groups/serine_ct_noh
MDANSE/Data/Groups/serine_ct_noh
+7
-0
MDANSE/Data/Groups/serine_ct_uni
MDANSE/Data/Groups/serine_ct_uni
+7
-0
MDANSE/Data/Groups/serine_ct_uni2
MDANSE/Data/Groups/serine_ct_uni2
+7
-0
MDANSE/Data/Groups/serine_ct_uni3
MDANSE/Data/Groups/serine_ct_uni3
+7
-0
MDANSE/Data/Groups/serine_noh
MDANSE/Data/Groups/serine_noh
+7
-0
MDANSE/Data/Groups/serine_nt
MDANSE/Data/Groups/serine_nt
+7
-0
MDANSE/Data/Groups/serine_nt_ct_noh
MDANSE/Data/Groups/serine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/serine_nt_noh
MDANSE/Data/Groups/serine_nt_noh
+7
-0
MDANSE/Data/Groups/serine_nt_uni
MDANSE/Data/Groups/serine_nt_uni
+7
-0
MDANSE/Data/Groups/serine_nt_uni2
MDANSE/Data/Groups/serine_nt_uni2
+7
-0
MDANSE/Data/Groups/serine_nt_uni3
MDANSE/Data/Groups/serine_nt_uni3
+7
-0
MDANSE/Data/Groups/serine_uni
MDANSE/Data/Groups/serine_uni
+7
-0
MDANSE/Data/Groups/serine_uni2
MDANSE/Data/Groups/serine_uni2
+7
-0
MDANSE/Data/Groups/serine_uni3
MDANSE/Data/Groups/serine_uni3
+7
-0
MDANSE/Data/Groups/sodium
MDANSE/Data/Groups/sodium
+15
-0
MDANSE/Data/Groups/thr_sidechain
MDANSE/Data/Groups/thr_sidechain
+14
-0
MDANSE/Data/Groups/thr_sidechain_noh
MDANSE/Data/Groups/thr_sidechain_noh
+7
-0
MDANSE/Data/Groups/thr_sidechain_uni
MDANSE/Data/Groups/thr_sidechain_uni
+11
-0
MDANSE/Data/Groups/thr_sidechain_uni2
MDANSE/Data/Groups/thr_sidechain_uni2
+9
-0
MDANSE/Data/Groups/thr_sidechain_uni3
MDANSE/Data/Groups/thr_sidechain_uni3
+11
-0
MDANSE/Data/Groups/threonine
MDANSE/Data/Groups/threonine
+7
-0
MDANSE/Data/Groups/threonine_calpha
MDANSE/Data/Groups/threonine_calpha
+5
-0
MDANSE/Data/Groups/threonine_ct
MDANSE/Data/Groups/threonine_ct
+7
-0
MDANSE/Data/Groups/threonine_ct_noh
MDANSE/Data/Groups/threonine_ct_noh
+7
-0
MDANSE/Data/Groups/threonine_ct_uni
MDANSE/Data/Groups/threonine_ct_uni
+7
-0
MDANSE/Data/Groups/threonine_ct_uni2
MDANSE/Data/Groups/threonine_ct_uni2
+7
-0
MDANSE/Data/Groups/threonine_ct_uni3
MDANSE/Data/Groups/threonine_ct_uni3
+7
-0
MDANSE/Data/Groups/threonine_noh
MDANSE/Data/Groups/threonine_noh
+7
-0
MDANSE/Data/Groups/threonine_nt
MDANSE/Data/Groups/threonine_nt
+7
-0
MDANSE/Data/Groups/threonine_nt_ct_noh
MDANSE/Data/Groups/threonine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/threonine_nt_noh
MDANSE/Data/Groups/threonine_nt_noh
+7
-0
MDANSE/Data/Groups/threonine_nt_uni
MDANSE/Data/Groups/threonine_nt_uni
+7
-0
MDANSE/Data/Groups/threonine_nt_uni2
MDANSE/Data/Groups/threonine_nt_uni2
+7
-0
MDANSE/Data/Groups/threonine_nt_uni3
MDANSE/Data/Groups/threonine_nt_uni3
+7
-0
MDANSE/Data/Groups/threonine_uni
MDANSE/Data/Groups/threonine_uni
+7
-0
MDANSE/Data/Groups/threonine_uni2
MDANSE/Data/Groups/threonine_uni2
+7
-0
MDANSE/Data/Groups/threonine_uni3
MDANSE/Data/Groups/threonine_uni3
+7
-0
MDANSE/Data/Groups/thymine
MDANSE/Data/Groups/thymine
+25
-0
MDANSE/Data/Groups/trp_sidechain
MDANSE/Data/Groups/trp_sidechain
+24
-0
MDANSE/Data/Groups/trp_sidechain_noh
MDANSE/Data/Groups/trp_sidechain_noh
+14
-0
MDANSE/Data/Groups/trp_sidechain_uni
MDANSE/Data/Groups/trp_sidechain_uni
+22
-0
MDANSE/Data/Groups/trp_sidechain_uni2
MDANSE/Data/Groups/trp_sidechain_uni2
+16
-0
MDANSE/Data/Groups/trp_sidechain_uni3
MDANSE/Data/Groups/trp_sidechain_uni3
+23
-0
MDANSE/Data/Groups/tryptophan
MDANSE/Data/Groups/tryptophan
+7
-0
MDANSE/Data/Groups/tryptophan_calpha
MDANSE/Data/Groups/tryptophan_calpha
+5
-0
MDANSE/Data/Groups/tryptophan_ct
MDANSE/Data/Groups/tryptophan_ct
+7
-0
MDANSE/Data/Groups/tryptophan_ct_noh
MDANSE/Data/Groups/tryptophan_ct_noh
+7
-0
MDANSE/Data/Groups/tryptophan_ct_uni
MDANSE/Data/Groups/tryptophan_ct_uni
+7
-0
MDANSE/Data/Groups/tryptophan_ct_uni2
MDANSE/Data/Groups/tryptophan_ct_uni2
+7
-0
MDANSE/Data/Groups/tryptophan_noh
MDANSE/Data/Groups/tryptophan_noh
+7
-0
MDANSE/Data/Groups/tryptophan_nt
MDANSE/Data/Groups/tryptophan_nt
+7
-0
MDANSE/Data/Groups/tryptophan_nt_ct_noh
MDANSE/Data/Groups/tryptophan_nt_ct_noh
+6
-0
MDANSE/Data/Groups/tryptophan_nt_noh
MDANSE/Data/Groups/tryptophan_nt_noh
+7
-0
MDANSE/Data/Groups/tryptophan_nt_uni
MDANSE/Data/Groups/tryptophan_nt_uni
+7
-0
MDANSE/Data/Groups/tryptophan_nt_uni2
MDANSE/Data/Groups/tryptophan_nt_uni2
+7
-0
MDANSE/Data/Groups/tryptophan_uni
MDANSE/Data/Groups/tryptophan_uni
+7
-0
MDANSE/Data/Groups/tryptophan_uni2
MDANSE/Data/Groups/tryptophan_uni2
+7
-0
MDANSE/Data/Groups/tryptophan_uni3
MDANSE/Data/Groups/tryptophan_uni3
+7
-0
MDANSE/Data/Groups/tyr_sidechain
MDANSE/Data/Groups/tyr_sidechain
+21
-0
MDANSE/Data/Groups/tyr_sidechain_noh
MDANSE/Data/Groups/tyr_sidechain_noh
+12
-0
MDANSE/Data/Groups/tyr_sidechain_uni
MDANSE/Data/Groups/tyr_sidechain_uni
+21
-0
MDANSE/Data/Groups/tyr_sidechain_uni2
MDANSE/Data/Groups/tyr_sidechain_uni2
+14
-0
MDANSE/Data/Groups/tyr_sidechain_uni3
MDANSE/Data/Groups/tyr_sidechain_uni3
+20
-0
MDANSE/Data/Groups/tyrosine
MDANSE/Data/Groups/tyrosine
+7
-0
MDANSE/Data/Groups/tyrosine_calpha
MDANSE/Data/Groups/tyrosine_calpha
+5
-0
MDANSE/Data/Groups/tyrosine_ct
MDANSE/Data/Groups/tyrosine_ct
+7
-0
MDANSE/Data/Groups/tyrosine_ct_noh
MDANSE/Data/Groups/tyrosine_ct_noh
+7
-0
MDANSE/Data/Groups/tyrosine_ct_uni
MDANSE/Data/Groups/tyrosine_ct_uni
+7
-0
MDANSE/Data/Groups/tyrosine_ct_uni2
MDANSE/Data/Groups/tyrosine_ct_uni2
+7
-0
MDANSE/Data/Groups/tyrosine_noh
MDANSE/Data/Groups/tyrosine_noh
+7
-0
MDANSE/Data/Groups/tyrosine_nt
MDANSE/Data/Groups/tyrosine_nt
+7
-0
MDANSE/Data/Groups/tyrosine_nt_ct_noh
MDANSE/Data/Groups/tyrosine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/tyrosine_nt_noh
MDANSE/Data/Groups/tyrosine_nt_noh
+7
-0
MDANSE/Data/Groups/tyrosine_nt_uni
MDANSE/Data/Groups/tyrosine_nt_uni
+7
-0
MDANSE/Data/Groups/tyrosine_nt_uni2
MDANSE/Data/Groups/tyrosine_nt_uni2
+7
-0
MDANSE/Data/Groups/tyrosine_uni
MDANSE/Data/Groups/tyrosine_uni
+7
-0
MDANSE/Data/Groups/tyrosine_uni2
MDANSE/Data/Groups/tyrosine_uni2
+7
-0
MDANSE/Data/Groups/tyrosine_uni3
MDANSE/Data/Groups/tyrosine_uni3
+7
-0
MDANSE/Data/Groups/uracil
MDANSE/Data/Groups/uracil
+21
-0
MDANSE/Data/Groups/val_sidechain
MDANSE/Data/Groups/val_sidechain
+16
-0
MDANSE/Data/Groups/val_sidechain_noh
MDANSE/Data/Groups/val_sidechain_noh
+7
-0
MDANSE/Data/Groups/val_sidechain_uni
MDANSE/Data/Groups/val_sidechain_uni
+9
-0
MDANSE/Data/Groups/val_sidechain_uni2
MDANSE/Data/Groups/val_sidechain_uni2
+7
-0
MDANSE/Data/Groups/val_sidechain_uni3
MDANSE/Data/Groups/val_sidechain_uni3
+9
-0
MDANSE/Data/Groups/valine
MDANSE/Data/Groups/valine
+7
-0
MDANSE/Data/Groups/valine_calpha
MDANSE/Data/Groups/valine_calpha
+5
-0
MDANSE/Data/Groups/valine_ct
MDANSE/Data/Groups/valine_ct
+7
-0
MDANSE/Data/Groups/valine_ct_noh
MDANSE/Data/Groups/valine_ct_noh
+7
-0
MDANSE/Data/Groups/valine_ct_uni
MDANSE/Data/Groups/valine_ct_uni
+7
-0
MDANSE/Data/Groups/valine_ct_uni2
MDANSE/Data/Groups/valine_ct_uni2
+7
-0
MDANSE/Data/Groups/valine_ct_uni3
MDANSE/Data/Groups/valine_ct_uni3
+7
-0
MDANSE/Data/Groups/valine_noh
MDANSE/Data/Groups/valine_noh
+7
-0
MDANSE/Data/Groups/valine_nt
MDANSE/Data/Groups/valine_nt
+7
-0
MDANSE/Data/Groups/valine_nt_ct_noh
MDANSE/Data/Groups/valine_nt_ct_noh
+6
-0
MDANSE/Data/Groups/valine_nt_noh
MDANSE/Data/Groups/valine_nt_noh
+7
-0
MDANSE/Data/Groups/valine_nt_uni
MDANSE/Data/Groups/valine_nt_uni
+7
-0
MDANSE/Data/Groups/valine_nt_uni2
MDANSE/Data/Groups/valine_nt_uni2
+7
-0
MDANSE/Data/Groups/valine_nt_uni3
MDANSE/Data/Groups/valine_nt_uni3
+7
-0
MDANSE/Data/Groups/valine_uni
MDANSE/Data/Groups/valine_uni
+7
-0
MDANSE/Data/Groups/valine_uni2
MDANSE/Data/Groups/valine_uni2
+7
-0
MDANSE/Data/Groups/valine_uni3
MDANSE/Data/Groups/valine_uni3
+7
-0
MDANSE/Data/Molecules/heme
MDANSE/Data/Molecules/heme
+207
-0
MDANSE/Data/Molecules/tip4p
MDANSE/Data/Molecules/tip4p
+12
-0
MDANSE/Data/Molecules/water
MDANSE/Data/Molecules/water
+30
-0
MDANSE/Framework/Jobs/DCDConverter.py
MDANSE/Framework/Jobs/DCDConverter.py
+1
-1
MDANSE/Framework/Jobs/Gromacs.py
MDANSE/Framework/Jobs/Gromacs.py
+140
-0
MDANSE/__init__.py
MDANSE/__init__.py
+1
-0
setup.py
setup.py
+4
-1
No files found.
Data/Trajectories/Gromacs/md.pdb
0 → 100644
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762f63c2
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Data/Trajectories/Gromacs/md.xtc
0 → 100644
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762f63c2
File added
Extensions/setup.py
View file @
762f63c2
...
...
@@ -44,7 +44,13 @@ EXTENSIONS = [Extension('distance_histogram',
Extension
(
'qhull'
,
include_dirs
=
QHULL_INCLUDE_DIR
,
sources
=
glob
.
glob
(
os
.
path
.
join
(
QHULL_DIR
,
'src'
,
'*.c'
))
+
[
'qhull.pyx'
],
define_macros
=
[(
'qh_QHpointer'
,
'1'
)])
define_macros
=
[(
'qh_QHpointer'
,
'1'
)]),
Extension
(
'mdanse_xtc'
,
include_dirs
=
[
'./xtc/include/'
,
'./xtc/'
],
sources
=
[
'./xtc/src/xdrfile.c'
,
'./xtc/src/xdr_seek.c'
,
'./xtc/src/xdrfile_xtc.c'
,
'./xtc/xtc.pyx'
])
]
...
...
Extensions/xtc/include/ms_stdint.h
0 → 100644
View file @
762f63c2
// ISO C9x compliant stdint.h for Microsoft Visual Studio
// Based on ISO/IEC 9899:TC2 Committee draft (May 6, 2005) WG14/N1124
//
// Copyright (c) 2006-2013 Alexander Chemeris
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are met:
//
// 1. Redistributions of source code must retain the above copyright notice,
// this list of conditions and the following disclaimer.
//
// 2. Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// 3. Neither the name of the product nor the names of its contributors may
// be used to endorse or promote products derived from this software
// without specific prior written permission.
//
// THIS SOFTWARE IS PROVIDED BY THE AUTHOR ``AS IS'' AND ANY EXPRESS OR IMPLIED
// WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF
// MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO
// EVENT SHALL THE AUTHOR BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
///////////////////////////////////////////////////////////////////////////////
#ifndef _MSC_VER // [
#error "Use this header only with Microsoft Visual C++ compilers!"
#endif // _MSC_VER ]
#ifndef _MSC_STDINT_H_ // [
#define _MSC_STDINT_H_
#if _MSC_VER > 1000
#pragma once
#endif
#if _MSC_VER >= 1600 // [
#include <stdint.h>
#else // ] _MSC_VER >= 1600 [
#include <limits.h>
// For Visual Studio 6 in C++ mode and for many Visual Studio versions when
// compiling for ARM we should wrap <wchar.h> include with 'extern "C++" {}'
// or compiler give many errors like this:
// error C2733: second C linkage of overloaded function 'wmemchr' not allowed
#ifdef __cplusplus
extern
"C"
{
#endif
# include <wchar.h>
#ifdef __cplusplus
}
#endif
// Define _W64 macros to mark types changing their size, like intptr_t.
#ifndef _W64
# if !defined(__midl) && (defined(_X86_) || defined(_M_IX86)) && _MSC_VER >= 1300
# define _W64 __w64
# else
# define _W64
# endif
#endif
// 7.18.1 Integer types
// 7.18.1.1 Exact-width integer types
// Visual Studio 6 and Embedded Visual C++ 4 doesn't
// realize that, e.g. char has the same size as __int8
// so we give up on __intX for them.
#if (_MSC_VER < 1300)
typedef
signed
char
int8_t
;
typedef
signed
short
int16_t
;
typedef
signed
int
int32_t
;
typedef
unsigned
char
uint8_t
;
typedef
unsigned
short
uint16_t
;
typedef
unsigned
int
uint32_t
;
#else
typedef
signed
__int8
int8_t
;
typedef
signed
__int16
int16_t
;
typedef
signed
__int32
int32_t
;
typedef
unsigned
__int8
uint8_t
;
typedef
unsigned
__int16
uint16_t
;
typedef
unsigned
__int32
uint32_t
;
#endif
typedef
signed
__int64
int64_t
;
typedef
unsigned
__int64
uint64_t
;
// 7.18.1.2 Minimum-width integer types
typedef
int8_t
int_least8_t
;
typedef
int16_t
int_least16_t
;
typedef
int32_t
int_least32_t
;
typedef
int64_t
int_least64_t
;
typedef
uint8_t
uint_least8_t
;
typedef
uint16_t
uint_least16_t
;
typedef
uint32_t
uint_least32_t
;
typedef
uint64_t
uint_least64_t
;
// 7.18.1.3 Fastest minimum-width integer types
typedef
int8_t
int_fast8_t
;
typedef
int16_t
int_fast16_t
;
typedef
int32_t
int_fast32_t
;
typedef
int64_t
int_fast64_t
;
typedef
uint8_t
uint_fast8_t
;
typedef
uint16_t
uint_fast16_t
;
typedef
uint32_t
uint_fast32_t
;
typedef
uint64_t
uint_fast64_t
;
// 7.18.1.4 Integer types capable of holding object pointers
#ifdef _WIN64 // [
typedef
signed
__int64
intptr_t
;
typedef
unsigned
__int64
uintptr_t
;
#else // _WIN64 ][
typedef
_W64
signed
int
intptr_t
;
typedef
_W64
unsigned
int
uintptr_t
;
#endif // _WIN64 ]
// 7.18.1.5 Greatest-width integer types
typedef
int64_t
intmax_t
;
typedef
uint64_t
uintmax_t
;
// 7.18.2 Limits of specified-width integer types
#if !defined(__cplusplus) || defined(__STDC_LIMIT_MACROS) // [ See footnote 220 at page 257 and footnote 221 at page 259
// 7.18.2.1 Limits of exact-width integer types
#define INT8_MIN ((int8_t)_I8_MIN)
#define INT8_MAX _I8_MAX
#define INT16_MIN ((int16_t)_I16_MIN)
#define INT16_MAX _I16_MAX
#define INT32_MIN ((int32_t)_I32_MIN)
#define INT32_MAX _I32_MAX
#define INT64_MIN ((int64_t)_I64_MIN)
#define INT64_MAX _I64_MAX
#define UINT8_MAX _UI8_MAX
#define UINT16_MAX _UI16_MAX
#define UINT32_MAX _UI32_MAX
#define UINT64_MAX _UI64_MAX
// 7.18.2.2 Limits of minimum-width integer types
#define INT_LEAST8_MIN INT8_MIN
#define INT_LEAST8_MAX INT8_MAX
#define INT_LEAST16_MIN INT16_MIN
#define INT_LEAST16_MAX INT16_MAX
#define INT_LEAST32_MIN INT32_MIN
#define INT_LEAST32_MAX INT32_MAX
#define INT_LEAST64_MIN INT64_MIN
#define INT_LEAST64_MAX INT64_MAX
#define UINT_LEAST8_MAX UINT8_MAX
#define UINT_LEAST16_MAX UINT16_MAX
#define UINT_LEAST32_MAX UINT32_MAX
#define UINT_LEAST64_MAX UINT64_MAX
// 7.18.2.3 Limits of fastest minimum-width integer types
#define INT_FAST8_MIN INT8_MIN
#define INT_FAST8_MAX INT8_MAX
#define INT_FAST16_MIN INT16_MIN
#define INT_FAST16_MAX INT16_MAX
#define INT_FAST32_MIN INT32_MIN
#define INT_FAST32_MAX INT32_MAX
#define INT_FAST64_MIN INT64_MIN
#define INT_FAST64_MAX INT64_MAX
#define UINT_FAST8_MAX UINT8_MAX
#define UINT_FAST16_MAX UINT16_MAX
#define UINT_FAST32_MAX UINT32_MAX
#define UINT_FAST64_MAX UINT64_MAX
// 7.18.2.4 Limits of integer types capable of holding object pointers
#ifdef _WIN64 // [
# define INTPTR_MIN INT64_MIN
# define INTPTR_MAX INT64_MAX
# define UINTPTR_MAX UINT64_MAX
#else // _WIN64 ][
# define INTPTR_MIN INT32_MIN
# define INTPTR_MAX INT32_MAX
# define UINTPTR_MAX UINT32_MAX
#endif // _WIN64 ]
// 7.18.2.5 Limits of greatest-width integer types
#define INTMAX_MIN INT64_MIN
#define INTMAX_MAX INT64_MAX
#define UINTMAX_MAX UINT64_MAX
// 7.18.3 Limits of other integer types
#ifdef _WIN64 // [
# define PTRDIFF_MIN _I64_MIN
# define PTRDIFF_MAX _I64_MAX
#else // _WIN64 ][
# define PTRDIFF_MIN _I32_MIN
# define PTRDIFF_MAX _I32_MAX
#endif // _WIN64 ]
#define SIG_ATOMIC_MIN INT_MIN
#define SIG_ATOMIC_MAX INT_MAX
#ifndef SIZE_MAX // [
# ifdef _WIN64 // [
# define SIZE_MAX _UI64_MAX
# else // _WIN64 ][
# define SIZE_MAX _UI32_MAX
# endif // _WIN64 ]
#endif // SIZE_MAX ]
// WCHAR_MIN and WCHAR_MAX are also defined in <wchar.h>
#ifndef WCHAR_MIN // [
# define WCHAR_MIN 0
#endif // WCHAR_MIN ]
#ifndef WCHAR_MAX // [
# define WCHAR_MAX _UI16_MAX
#endif // WCHAR_MAX ]
#define WINT_MIN 0
#define WINT_MAX _UI16_MAX
#endif // __STDC_LIMIT_MACROS ]
// 7.18.4 Limits of other integer types
#if !defined(__cplusplus) || defined(__STDC_CONSTANT_MACROS) // [ See footnote 224 at page 260
// 7.18.4.1 Macros for minimum-width integer constants
#define INT8_C(val) val##i8
#define INT16_C(val) val##i16
#define INT32_C(val) val##i32
#define INT64_C(val) val##i64
#define UINT8_C(val) val##ui8
#define UINT16_C(val) val##ui16
#define UINT32_C(val) val##ui32
#define UINT64_C(val) val##ui64
// 7.18.4.2 Macros for greatest-width integer constants
// These #ifndef's are needed to prevent collisions with <boost/cstdint.hpp>.
// Check out Issue 9 for the details.
#ifndef INTMAX_C // [
# define INTMAX_C INT64_C
#endif // INTMAX_C ]
#ifndef UINTMAX_C // [
# define UINTMAX_C UINT64_C
#endif // UINTMAX_C ]
#endif // __STDC_CONSTANT_MACROS ]
#endif // _MSC_VER >= 1600 ]
#endif // _MSC_STDINT_H_ ]
Extensions/xtc/include/trr_header.h
0 → 100644
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762f63c2
#ifndef _trr_header_h_
#define _trr_header_h_
typedef
struct
/* This struct describes the order and the */
/* sizes of the structs in a trjfile, sizes are given in bytes. */
{
int
bDouble
;
/* Double precision? */
int
ir_size
;
/* Backward compatibility */
int
e_size
;
/* Backward compatibility */
int
box_size
;
/* Non zero if a box is present */
int
vir_size
;
/* Backward compatibility */
int
pres_size
;
/* Backward compatibility */
int
top_size
;
/* Backward compatibility */
int
sym_size
;
/* Backward compatibility */
int
x_size
;
/* Non zero if coordinates are present */
int
v_size
;
/* Non zero if velocities are present */
int
f_size
;
/* Non zero if forces are present */
int
natoms
;
/* The total number of atoms */
int
step
;
/* Current step number */
int
nre
;
/* Backward compatibility */
float
tf
;
/* Current time */
float
lambdaf
;
/* Current value of lambda */
double
td
;
/* Current time */
double
lambdad
;
/* Current value of lambda */
}
t_trnheader
;
int
do_trnheader
(
XDRFILE
*
xd
,
char
bRead
,
t_trnheader
*
sh
);
#endif
Extensions/xtc/include/xdr_seek.h
0 → 100644
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762f63c2
#ifndef _xdr_seek_h
#define _xdr_seek_h
// for int64_t on older M$ Visual Studio
#if _MSC_VER && _MSVC_VER < 1600 && !__INTEL_COMPILER
#include "ms_stdint.h"
#else
#include <stdint.h>
#endif
#include "xdrfile.h"
int64_t
xdr_tell
(
XDRFILE
*
xd
);
int
xdr_seek
(
XDRFILE
*
xd
,
int64_t
pos
,
int
whence
);
#endif
Extensions/xtc/include/xdrfile.h
0 → 100644
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762f63c2
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Extensions/xtc/include/xdrfile_trr.h
0 → 100644
View file @
762f63c2
/* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*-
*
* $Id$
*
* Copyright (c) 2009-2014, Erik Lindahl & David van der Spoel
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* 1. Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
*
* 2. Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
* DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
* FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
* DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
* SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
* CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
* OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*/
#ifndef _xdrfile_trr_h
#define _xdrfile_trr_h
#ifdef __cplusplus
extern
"C"
{
#endif
#include "xdrfile.h"
/* All functions return exdrOK if successful.
* (error codes defined in xdrfile.h).
*/