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root/freemol/trunk/smi23d/src/mengine
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energies.h 3 (11 years ago) by tjod: test
dipmom.c 3 (11 years ago) by tjod: test
pimatx.h 3 (11 years ago) by tjod: test
fnd_ring.c 3 (11 years ago) by tjod: test
ehal.c 3 (11 years ago) by tjod: test
substr.h 3 (11 years ago) by tjod: test
pme.h 3 (11 years ago) by tjod: test
readz.c 3 (11 years ago) by tjod: test
kbond.c 3 (11 years ago) by tjod: test
minimize.c 3 (11 years ago) by tjod: test
derivs.h 3 (11 years ago) by tjod: test
column.c 3 (11 years ago) by tjod: test
tncg.c 3 (11 years ago) by tjod: test
pcmwin1.c 3 (11 years ago) by tjod: test
datastat.c 3 (11 years ago) by tjod: test
pcwin.h 3 (11 years ago) by tjod: test
estrbnd.c 3 (11 years ago) by tjod: test
sring.c 3 (11 years ago) by tjod: test
epimer.c 3 (11 years ago) by tjod: test
torsions.h 3 (11 years ago) by tjod: test
query.h 3 (11 years ago) by tjod: test
xlogp.c 3 (11 years ago) by tjod: test
etorsion.c 3 (11 years ago) by tjod: test
fix.h 3 (11 years ago) by tjod: test
eangle.c 3 (11 years ago) by tjod: test
kdipole.c 3 (11 years ago) by tjod: test
torsions.c 3 (11 years ago) by tjod: test
caffeine.sdf 3 (11 years ago) by tjod: test
eobpw.c 3 (11 years ago) by tjod: test
cutoffs.h 3 (11 years ago) by tjod: test
hessian.c 3 (11 years ago) by tjod: test
kcoord.c 3 (11 years ago) by tjod: test
attach.c 3 (11 years ago) by tjod: test
mmxconst.prm 3 (11 years ago) by tjod: test
atom_k.h 3 (11 years ago) by tjod: test
rings.h 3 (11 years ago) by tjod: test
rotbond.c 3 (11 years ago) by tjod: test
ktorsion.c 3 (11 years ago) by tjod: test
SConstruct 3 (11 years ago) by tjod: test
rings.c 3 (11 years ago) by tjod: test
diagc.c 3 (11 years ago) by tjod: test
eopbend.c 3 (11 years ago) by tjod: test
kvdw.c 3 (11 years ago) by tjod: test
hess.h 3 (11 years ago) by tjod: test
matrix.c 3 (11 years ago) by tjod: test
ebond.c 3 (11 years ago) by tjod: test
kcharge.c 3 (11 years ago) by tjod: test
pcmsiz.h 3 (11 years ago) by tjod: test
split.c 3 (11 years ago) by tjod: test
nonbond.h 3 (11 years ago) by tjod: test
draw.c 3 (11 years ago) by tjod: test
mark.c 3 (11 years ago) by tjod: test
search.c 3 (11 years ago) by tjod: test
gmmx.h 3 (11 years ago) by tjod: test
angles.c 3 (11 years ago) by tjod: test
field.c 3 (11 years ago) by tjod: test
multi.h 3 (11 years ago) by tjod: test
kstrbnd.c 3 (11 years ago) by tjod: test
field.h 3 (11 years ago) by tjod: test
angles.h 3 (11 years ago) by tjod: test
kangle.c 3 (11 years ago) by tjod: test
pdb.h 3 (11 years ago) by tjod: test
solve.c 3 (11 years ago) by tjod: test
vibrate.c 3 (11 years ago) by tjod: test
mmff94.prm 3 (11 years ago) by tjod: test
bonds_ff.h 3 (11 years ago) by tjod: test
asnsym.c 3 (11 years ago) by tjod: test
fnd_bond.c 3 (11 years ago) by tjod: test
pot.h 3 (11 years ago) by tjod: test
kopend.c 3 (11 years ago) by tjod: test
read.c 3 (11 years ago) by tjod: test
solv.h 3 (11 years ago) by tjod: test
pcmwin2.c 3 (11 years ago) by tjod: test
utility.h 3 (11 years ago) by tjod: test
numeral.c 3 (11 years ago) by tjod: test
utility.c 3 (11 years ago) by tjod: test
ebufchrg.c 3 (11 years ago) by tjod: test
attached.h 3 (11 years ago) by tjod: test
pcm7.c 3 (11 years ago) by tjod: test
read_pcm.c 3 (11 years ago) by tjod: test
active.c 3 (11 years ago) by tjod: test
type_mmx.c 3 (11 years ago) by tjod: test
get_mem.c 3 (11 years ago) by tjod: test
gmmx.c 6 (11 years ago) by tjod: Two mods to compile properly under mingw without breaking linux compile. Comments in source near /* TJO ... */ gmmx.c handle null-termination of file name string properly. pcmod.h #include <stdio.h> to define FILE type.
drugs.sdf 13 (11 years ago) by tjod: Sample file for use with mengine and mengine.py
Makefile 15 (11 years ago) by tjod: Create new main program, mengine.c to replace gmmx.c simplifying command line parsing (none). Make mengine read stdin (sdf) and write stdout (sdf) instead of files. Makefile reflects change from gmmx to mengine.
read_sdf.c 15 (11 years ago) by tjod: Create new main program, mengine.c to replace gmmx.c simplifying command line parsing (none). Make mengine read stdin (sdf) and write stdout (sdf) instead of files. Makefile reflects change from gmmx to mengine.
mengine.py 17 (11 years ago) by tjod: Change to popen3 to be able to capture stderr
pcmod.h 20 (11 years ago) by tjod: Add -a switch to cause H atoms to be added, deleting existing ones. With -a, mengine behaves as the original. Formal charges are not always preserved, by the original or the modified mengine with or without the -a switch. It appears that negative charges are preserved (benzoic acid). A positive charge on a N atom (an amine) is not preserved. Charges are recognized in CHG records and in atom records. Charges are output only in atom records.
mengine.c 25 (11 years ago) by tjod: Incoporate the parameter files mmff94.prm and mmxconst.prm into the mengine code by turning them into header files. Each line becomes a string array element that is parsed in place of lines in the .prm files. The .prm files are no longer needed, but are not deleted from the repository.
initiali.c 25 (11 years ago) by tjod: Incoporate the parameter files mmff94.prm and mmxconst.prm into the mengine code by turning them into header files. Each line becomes a string array element that is parsed in place of lines in the .prm files. The .prm files are no longer needed, but are not deleted from the repository.
gmmx_run.c 25 (11 years ago) by tjod: Incoporate the parameter files mmff94.prm and mmxconst.prm into the mengine code by turning them into header files. Each line becomes a string array element that is parsed in place of lines in the .prm files. The .prm files are no longer needed, but are not deleted from the repository.
readprm.c 25 (11 years ago) by tjod: Incoporate the parameter files mmff94.prm and mmxconst.prm into the mengine code by turning them into header files. Each line becomes a string array element that is parsed in place of lines in the .prm files. The .prm files are no longer needed, but are not deleted from the repository.
mmxconst.h 26 (11 years ago) by tjod: header files containg all the data from mmff94.prm and mmxconst.prm
mmff94.h 26 (11 years ago) by tjod: header files containg all the data from mmff94.prm and mmxconst.prm
(Current path doesn't exist after revision 26)
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