 ../
|
Makefile
|
1024
(18 years ago)
by tim:
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.
|
|
amberformat.cpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
amberformat.hpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
aromatic.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
atomtyp.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
base.cpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
base.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
bitvec.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
bitvec.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
bondtyp.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
bondtyper.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
bondtyper.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
chains.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
chains.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
chiral.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
chiral.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
data.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
data.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
element.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
extable.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
fingerprint.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
fingerprint.hpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
fingerprintformat.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
fingerprintformat.hpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
generic.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
generic.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
grid.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
grid.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
gromos96format.cpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
gromos96format.hpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
isotope.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
kekulize.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
matrix.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
matrix.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
matrix3x3.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
matrix3x3.hpp
|
778
(19 years ago)
by gezelter:
Errors are no longer thrown with consts (fixes compilation bug on the Mac).
|
|
mol.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
mol.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
molchrg.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
molchrg.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
obatom.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
obbond.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
obconversion.cpp
|
770
(19 years ago)
by tim:
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser
|
|
obconversion.hpp
|
809
(19 years ago)
by gezelter:
made some minor changes to allow compilation with the portland group
compilers
|
|
obconversion.lo
|
741
(19 years ago)
by tim:
adding openbabel
|
|
oberror.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
oberror.hpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
obiter.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
obiter.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
obmolecformat.hpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
obutil.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
obutil.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
oopseformat.cpp
|
1026
(18 years ago)
by gezelter:
Changing utility programs to use the new file format
|
|
oopseformat.hpp
|
1021
(18 years ago)
by gezelter:
starting change of file formats
|
|
parsmart.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
parsmart.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
patty.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
patty.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
pdbformat.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
pdbformat.hpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
phmodel.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
phmodel.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
phmodeldata.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
povrayformat.cpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
povrayformat.hpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
rand.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
reaction.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
resdata.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
residue.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
ring.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
ring.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
rotamer.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
rotamer.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
rotor.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
rotor.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
smilesformat.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
smilesformat.hpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
snprintf.c
|
741
(19 years ago)
by tim:
adding openbabel
|
|
snprintf.h
|
741
(19 years ago)
by tim:
adding openbabel
|
|
strncasecmp.c
|
741
(19 years ago)
by tim:
adding openbabel
|
|
tinkerformat.cpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
tinkerformat.hpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
tokenst.cpp
|
751
(19 years ago)
by gezelter:
Unifying config.h stuff and making sure the OpenBabel codes can find
our default (and environment variable) Force Field directories.
|
|
torlib.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
transform.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
typer.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
typer.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
types.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
vector3.cpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
vector3.hpp
|
741
(19 years ago)
by tim:
adding openbabel
|
|
xyzformat.cpp
|
819
(19 years ago)
by tim:
changed __FUNCTION__ to __func__ to match C99 standard, and then added
an autoconf test to check for __func__ usability. Changed some default
compile flags for the Sun architecture
|
|
xyzformat.hpp
|
746
(19 years ago)
by tim:
adding more readers/writers
|
|
zipstream.hpp
|
787
(19 years ago)
by chuckv:
Fixed build bug in openbabel.
|
|
zipstreamimpl.hpp
|
787
(19 years ago)
by chuckv:
Fixed build bug in openbabel.
|
