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Comparing trunk/OOPSE/ChangeLog (file contents):
Revision 1005 by tim, Tue Feb 3 15:21:32 2004 UTC vs.
Revision 1234 by tim, Fri Jun 4 03:15:31 2004 UTC

# Line 1 | Line 1
1 + 2004-06-03 21:38  gezelter
2 +
3 +        * configure, ac-tools/aclocal.m4, ac-tools/configure.in,
4 +        libBASS/Makefile.in, libBASS/mpiBASS.h, libBASS/simError.c,
5 +        libBASS/simError.h, libmdtools/Makefile.in, libmdtools/config.h.in,
6 +        libmdtools/notifyCutoffs.F90, src/Makefile.in: Config changes for
7 +        fortran access to SimError
8 +
9 + 2004-06-03 16:51  tim
10 +
11 +        * libmdtools/: CallbackFunctor.cpp, CallbackFunctor.hpp,
12 +        ConstraintAlgorithm.cpp, ConstraintAlgorithm.hpp,
13 +        ConstraintElement.cpp, ConstraintElement.hpp,
14 +        ConstraintIterator.hpp, ConstraintManager.cpp,
15 +        ConstraintManager.hpp, ConstraintPair.hpp, Rattle.cpp, Rattle.hpp,
16 +        Shake.cpp, Shake.hpp, ShakeMin.cpp, ShakeMin.hpp, TypeInfo.hpp: new
17 +        implementation of constraint
18 +
19 + 2004-06-03 16:06  tim
20 +
21 +        * libmdtools/DumpWriter.cpp: fixed a bug which only writes out the
22 +        first atom of a molecule
23 +
24 + 2004-06-03 15:02  gezelter
25 +
26 +        * libmdtools/SimSetup.cpp: Fixed groupOffset bug
27 +
28 + 2004-06-03 15:02  gezelter
29 +
30 +        * ac-tools/: aclocal.m4, configure.in: Working on MPI scripting for
31 +        autoconf
32 +
33 + 2004-06-02 13:28  gezelter
34 +
35 +        * samples/: argon/Makefile, minimizer/argon/Makefile: Shouldn't
36 +        have been in CVS
37 +
38 + 2004-06-02 13:28  gezelter
39 +
40 +        * samples/: argon/Makefile, minimizer/argon/Makefile: Why is this
41 +        in CVS?
42 +
43 + 2004-06-02 13:27  gezelter
44 +
45 +        * libmdtools/: DUFF.cpp, EAM_FF.cpp, LJFF.cpp, Make.dep,
46 +        Makefile.in, WATER.cpp: formatting error messages, dependency fixes
47 +
48 + 2004-06-02 13:27  gezelter
49 +
50 +        * libBASS/simError.h: starting fortran-usable version of simError
51 +
52 + 2004-06-02 09:56  chrisfen
53 +
54 +        * samples/: argon/Makefile, minimizer/argon/Makefile: Probably
55 +        shouldn't be in CVS
56 +
57 + 2004-06-02 09:56  chrisfen
58 +
59 +        * libmdtools/: Integrator.cpp, NVT.cpp, ReadWrite.hpp,
60 +        Restraints.cpp, SimInfo.cpp, StatWriter.cpp: Formatting Changes,
61 +        removed writeRaw
62 +
63 + 2004-06-02 09:56  chrisfen
64 +
65 +        * libBASS/simError.c: Formatting Changes
66 +
67 + 2004-06-02 09:21  gezelter
68 +
69 +        * libBASS/simError.c, libBASS/simError.h, libmdtools/SimInfo.cpp:
70 +        severity levels in simError
71 +
72 + 2004-06-01 16:45  gezelter
73 +
74 +        * libmdtools/: Exclude.cpp, SimInfo.cpp, calc_LJ_FF.F90,
75 +        do_Forces.F90, mpiSimulation.cpp, neighborLists.F90,
76 +        simulation_module.F90: Bug fix (fixes of skipList and neighbor list
77 +        under MPI)
78 +
79 + 2004-06-01 16:44  gezelter
80 +
81 +        * libBASS/MoleculeStamp.cpp: Bug fix (memory leak)
82 +
83 + 2004-06-01 13:43  gezelter
84 +
85 +        * samples/: argon/argon.bass, minimizer/argon/argon.bass: Testing
86 +
87 + 2004-06-01 13:42  gezelter
88 +
89 +        * libmdtools/: SimInfo.cpp, SimInfo.hpp, SimSetup.cpp,
90 +        SimSetup.hpp, do_Forces.F90, fortranWrapDefines.hpp,
91 +        mpiSimulation.cpp, mpiSimulation_module.F90, simulation_module.F90:
92 +        Cutoff Groups for MPI
93 +
94 + 2004-06-01 13:07  chrisfen
95 +
96 +        * libmdtools/: ForceFields.cpp, StatWriter.cpp: Fixed bug in
97 +        useLiquidThermInt routine in ForceFields.cpp
98 +
99 + 2004-06-01 12:15  chrisfen
100 +
101 +        * libmdtools/: ForceFields.cpp, Integrator.cpp, SimInfo.cpp,
102 +        SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Implemented a separate
103 +        solid and liquid thermodynamic integration routines
104 +
105 + 2004-06-01 10:57  tim
106 +
107 +        * libmdtools/: CutoffGroup.hpp, SimSetup.cpp: cutoff group in
108 +        progress
109 +
110 + 2004-06-01 09:27  chrisfen
111 +
112 +        * libBASS/: Globals.cpp, Globals.hpp: Added useLiquidThermInt
113 +        keyword and changed useThermInt to useSolidThermInt
114 +
115 + 2004-06-01 09:21  chrisfen
116 +
117 +        * libBASS/: Globals.cpp, Globals.hpp: Paving the way for separate
118 +        solid and liquid thermodynamic integration routines
119 +
120 + 2004-05-28 10:21  gezelter
121 +
122 +        * libmdtools/do_Forces.F90: bugfix starting
123 +
124 + 2004-05-27 15:06  chrisfen
125 +
126 +        * libmdtools/: Integrator.cpp, StatWriter.cpp: Fixed a bug in
127 +        Integrator.cpp where it called writeRaw() when useThermInt =
128 +        false...
129 +
130 + 2004-05-27 14:51  tim
131 +
132 +        * ChangeLog, libmdtools/do_Forces.F90,
133 +        libmdtools/simulation_module.F90: Bug fix for SkipList
134 +
135 + 2004-05-27 14:26  gezelter
136 +
137 +        * libmdtools/SimSetup.cpp: bugfix in simsetup?
138 +
139 + 2004-05-27 13:59  gezelter
140 +
141 +        * libmdtools/: DumpReader.cpp, DumpWriter.cpp,
142 +        InitializeFromFile.cpp, SimInfo.cpp, SimSetup.cpp, SimSetup.hpp,
143 +        ZConsWriter.cpp, ZConstraint.cpp, fortranWrapDefines.hpp,
144 +        mdProfile.cpp, mpiSimulation.cpp, mpiSimulation.hpp,
145 +        mpiSimulation_module.F90, randomSPRNG.cpp, simulation_module.F90:
146 +        Cutoff group changes under MPI
147 +
148 + 2004-05-27 11:20  gezelter
149 +
150 +        * configure, ac-tools/aclocal.m4, ac-tools/configure.in: Fixes for
151 +        xlc++
152 +
153 + 2004-05-27 10:31  tim
154 +
155 +        * libmdtools/SimInfo.cpp: groupList new bases on global index of
156 +        atoms
157 +
158 + 2004-05-27 10:21  gezelter
159 +
160 +        * src/: oopse.cpp, oose.cpp: Modified the nifty banner
161 +
162 + 2004-05-27 10:21  gezelter
163 +
164 +        * libmdtools/: Make.dep, do_Forces.F90, simulation_module.F90:
165 +        Fixed off-by-one error in groupStartRow and groupStartCol
166 +
167 + 2004-05-26 19:48  tim
168 +
169 +        * ChangeLog, libmdtools/DumpReader.cpp, libmdtools/DumpWriter.cpp,
170 +        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.hpp,
171 +        libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
172 +        libmdtools/ZConsWriter.cpp, libmdtools/calc_LJ_FF.F90,
173 +        libmdtools/calc_charge_charge.F90,
174 +        libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90,
175 +        libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90,
176 +        libmdtools/calc_sticky_pair.F90, libmdtools/do_Forces.F90,
177 +        libmdtools/force_globals.F90, libmdtools/mdProfile.cpp,
178 +        libmdtools/mpiComponentPlan.h, libmdtools/mpiSimulation.cpp,
179 +        libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
180 +        libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
181 +        libmdtools/simulation_module.F90: in the progress of fixing MPI
182 +        version of cutoff group
183 +
184 + 2004-05-26 11:41  gezelter
185 +
186 +        * libmdtools/do_Forces.F90: Compacted all of the 8 copies of the
187 +        force loop into one.
188 +
189 + 2004-05-24 17:24  gezelter
190 +
191 +        * libmdtools/: calc_eam.F90, calc_gb.F90: pressure tensor fixes
192 +
193 + 2004-05-24 16:23  chrisfen
194 +
195 +        * libmdtools/Restraints.cpp: Removed unnecessary variables and
196 +        changed error messages in Restraints.cpp
197 +
198 + 2004-05-24 16:03  gezelter
199 +
200 +        * libmdtools/: Thermo.cpp, calc_LJ_FF.F90, calc_charge_charge.F90,
201 +        calc_dipole_dipole.F90, calc_eam.F90, calc_gb.F90,
202 +        calc_reaction_field.F90, calc_sticky_pair.F90, do_Forces.F90: Fixes
203 +        for stress / pressure tensor by cutoff group
204 +
205 + 2004-05-22 15:55  chrisfen
206 +
207 +        * libmdtools/Restraints.cpp: Fixed an error in Restraints.cpp...
208 +        Too many arguements in a function call.
209 +
210 + 2004-05-22 13:17  chrisfen
211 +
212 +        * libBASS/: Globals.cpp, Globals.hpp: Added Bass keyword
213 +        useThermInt.
214 +
215 + 2004-05-22 13:16  chrisfen
216 +
217 +        * libmdtools/: Atom.hpp, DirectionalAtom.cpp, DirectionalAtom.hpp,
218 +        ForceFields.cpp, ForceFields.hpp, Integrator.cpp, Integrator.hpp,
219 +        Restraints.cpp, Restraints.hpp, RigidBody.cpp, RigidBody.hpp,
220 +        SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp,
221 +        StuntDouble.cpp, StuntDouble.hpp: Fixed Thermodynamic integration
222 +        code.
223 +
224 + 2004-05-21 10:58  gezelter
225 +
226 +        * libmdtools/: do_Forces.F90, simulation_module.F90: Major changes
227 +        to skipThisPair for efficiency
228 +
229 + 2004-05-21 09:22  gezelter
230 +
231 +        * configure, ac-tools/configure.in, forceFields/LJ.vdw,
232 +        forceFields/amber99.vdw, forceFields/charmm27.vdw,
233 +        forceFields/gaff.vdw, forceFields/oplsaal.vdw,
234 +        samples/argon/Makefile, samples/minimizer/argon/Makefile: Changes
235 +        for SHAPES potential
236 +
237 + 2004-05-20 15:27  chrisfen
238 +
239 +        * libBASS/: Globals.cpp, Globals.hpp: Hopefully this commit
240 +        included the bass keywords
241 +
242 + 2004-05-20 15:24  chrisfen
243 +
244 +        * libmdtools/: ForceFields.cpp, ForceFields.hpp, Integrator.cpp,
245 +        Integrator.hpp, Makefile.in, ReadWrite.hpp, Restraints.cpp,
246 +        Restraints.hpp, SimInfo.hpp, SimSetup.cpp, StatWriter.cpp: Several
247 +        additions... Restraints.cpp and .hpp were included for restraining
248 +        particles in thermodynamic integration.  By including these,
249 +        changes were made in Integrator, SimInfo, ForceFeilds, SimSetup,
250 +        StatWriter, and possibly some other files.  Two bass keywords were
251 +        also added for performing thermodynamic integration: a lambda value
252 +        one and a k power one.
253 +
254 + 2004-05-13 16:08  gezelter
255 +
256 +        * libmdtools/: Integrator.cpp, do_Forces.F90: fixes for skip list
257 +
258 + 2004-05-12 17:01  tim
259 +
260 +        * samples/: argon/Makefile, argon/argonEM.bass,
261 +        argon/init_argon.eor, minimizer/argon/Makefile,
262 +        minimizer/argon/argonEM.bass, minimizer/argon/init_argon.eor,
263 +        minimizer/water/Makefile, minimizer/water/Makefile.in,
264 +        minimizer/water/WATER.frc, minimizer/water/init_ssd.eor,
265 +        minimizer/water/ssdEM.bass, minimizer/water/tip4p_two.bass,
266 +        minimizer/water/tip4p_two.init, minimizer/water/water.mdl: add
267 +        minimizer sample
268 +
269 + 2004-05-12 16:54  gezelter
270 +
271 +        * libmdtools/: Utility.cpp, Utility.hpp: fixes for MacOS X
272 +        compilation
273 +
274 + 2004-05-12 15:54  gezelter
275 +
276 +        * libmdtools/: RigidBody.cpp, RigidBody.hpp, SimSetup.cpp: Fixes
277 +        for compilation under Mac OS X with IBM's xl compilers
278 +
279 + 2004-05-12 15:14  gezelter
280 +
281 +        * src/: oopse.cpp, oose.cpp: Added a nifty neato banner
282 +
283 + 2004-05-12 15:14  gezelter
284 +
285 +        * libmdtools/LJFF.cpp: Removed an extraneous write
286 +
287 + 2004-05-12 15:13  gezelter
288 +
289 +        * libBASS/simError.h: Starting to change the error model
290 +
291 + 2004-05-12 14:45  gezelter
292 +
293 +        * utils/Dump2XYZ.cpp: const char* fix
294 +
295 + 2004-05-12 14:44  gezelter
296 +
297 +        * libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90,
298 +        src/oopse.cpp, src/oose.cpp: MPI fixes and removal of extraneous
299 +        write statements
300 +
301 + 2004-05-12 11:38  tim
302 +
303 +        * libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp,
304 +        ForceFields.cpp, Molecule.cpp, Molecule.hpp, SimInfo.cpp,
305 +        SimSetup.cpp, SimState.cpp, SimState.hpp: get rid of rc and
306 +        massratio from simState, creat cutoff group forevery atom which
307 +        does not belong to cutoff group defined at mdl file
308 +
309 + 2004-05-12 10:58  gezelter
310 +
311 +        * libmdtools/: CutoffGroup.hpp, do_Forces.F90: efficiency fixes in
312 +        CutoffGroup
313 +
314 + 2004-05-12 10:35  gezelter
315 +
316 +        * samples/water/water.mdl: Added the cutoff Groups to the default
317 +        water.mdl file
318 +
319 + 2004-05-12 10:02  tim
320 +
321 +        * ChangeLog, libmdtools/CutoffGroup.hpp, libmdtools/SimInfo.cpp:
322 +        fixed a bug in CutoffGroup::getCOM()
323 +
324 + 2004-05-12 09:29  gezelter
325 +
326 +        * libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
327 +        libmdtools/do_Forces.F90, libmdtools/notifyCutoffs.F90,
328 +        samples/water/ssd.bass: bug fixes for cutoffGroups
329 +
330 + 2004-05-11 17:28  tim
331 +
332 +        * utils/Vector3.hpp: adding generic Vector3 class
333 +
334 + 2004-05-11 16:44  tim
335 +
336 +        * libmdtools/Integrator.hpp: adding instantiation of
337 +        Integrator<BaseIntegrator> in order to make OOPSE compiled by icc8
338 +
339 + 2004-05-11 16:31  gezelter
340 +
341 +        * libmdtools/: calc_LJ_FF.F90, calc_charge_charge.F90,
342 +        calc_dipole_dipole.F90, calc_gb.F90, calc_reaction_field.F90,
343 +        calc_sticky_pair.F90, do_Forces.F90, notifyCutoffs.F90:
344 +        Fortran-side changes for group-based cutoffs
345 +
346 + 2004-05-11 16:20  tim
347 +
348 +        * libmdtools/CutoffGroup.hpp: adding CutoffGroup.hpp
349 +
350 + 2004-05-11 16:14  tim
351 +
352 +        * libmdtools/: ForceFields.cpp, Make.dep, Molecule.cpp,
353 +        SimInfo.cpp: fix two bugs in siminfo which cause infinite loop; fix
354 +        anoter one in CutoffGroup which causes seg fault
355 +
356 + 2004-05-11 15:33  tim
357 +
358 +        * ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Molecule.cpp,
359 +        libmdtools/Molecule.hpp, libmdtools/SimInfo.cpp,
360 +        libmdtools/SimInfo.hpp, libmdtools/SimSetup.cpp: adding cutoffGroup
361 +        into OOPSE
362 +
363 + 2004-05-11 15:07  gezelter
364 +
365 +        * libBASS/: BASS_parse.c, parse_tree.c: bugfix for cutoffGroup
366 +
367 + 2004-05-11 11:00  gezelter
368 +
369 +        * libmdtools/: Make.dep, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp,
370 +        fortranWrapDefines.hpp, notifyCutoffs.F90: Fixes to libmdtools to
371 +        use the simplified cutoff stuff in the BASS library
372 +
373 + 2004-05-10 23:21  gezelter
374 +
375 +        * libBASS/: BASS_interface.cpp, BASS_interface.h, BASSyacc.y,
376 +        CutoffGroupStamp.cpp, CutoffGroupStamp.hpp, Globals.cpp,
377 +        Globals.hpp, MakeStamps.cpp, MakeStamps.hpp, Makefile.in,
378 +        MoleculeStamp.cpp, MoleculeStamp.hpp, interface.c, make_nodes.c,
379 +        make_nodes.h, mpiBASS.c, mpiBASS.h, node_list.h, parse_interface.h,
380 +        parse_tree.c: BASS changes for adding CutoffGroups to molecules.
381 +        Also restructured the plethora of cutoff radii into one
382 +        cutoffRadius and one switchingRadius.  Also removed the
383 +        useMolecularCutoffs keyword
384 +
385 + 2004-05-10 15:28  tim
386 +
387 +        * ChangeLog, libmdtools/DumpWriter.cpp, src/Makefile.in: optimize
388 +        DumpWriter
389 +
390 + 2004-05-07 16:36  gezelter
391 +
392 +        * libmdtools/: fSwitchingFunction.h, switch_module.F90: New module
393 +        for fortran group-based switching function
394 +
395 + 2004-05-07 16:35  gezelter
396 +
397 +        * libmdtools/: Atom.hpp, ForceFields.cpp, Integrator.cpp,
398 +        Makefile.in, SimInfo.cpp, SimState.cpp, SimState.hpp,
399 +        calc_LJ_FF.F90, calc_charge_charge.F90, calc_dipole_dipole.F90,
400 +        calc_eam.F90, calc_gb.F90, calc_sticky_pair.F90, do_Forces.F90,
401 +        force_globals.F90, fortranWrapDefines.hpp, mpiComponentPlan.h,
402 +        mpiSimulation_module.F90, neighborLists.F90, notifyCutoffs.F90,
403 +        simulation_module.F90: Many changes to get group-based cutoffs to
404 +        work
405 +
406 + 2004-05-01 13:52  tim
407 +
408 +        * ChangeLog, libmdtools/ForceFields.cpp, libmdtools/Integrator.cpp,
409 +        libmdtools/OOPSEMinimizer.cpp, libmdtools/SimInfo.cpp,
410 +        libmdtools/SimInfo.hpp, libmdtools/calc_charge_charge.F90,
411 +        libmdtools/do_Forces.F90, libmdtools/fSimulation.h,
412 +        libmdtools/fortranWrapDefines.hpp,
413 +        libmdtools/simulation_module.F90: C++ pass groupList to fortran
414 +
415 + 2004-04-29 11:03  tim
416 +
417 +        * ChangeLog, libmdtools/calc_charge_charge.F90: fixed two bugs in
418 +        calc_charge_charge when using molecular cutoff
419 +
420 + 2004-04-28 21:11  tim
421 +
422 +        * libmdtools/: ForceFields.cpp, fortranWrapDefines.hpp: fix an
423 +        unmatched c/fortran interface
424 +
425 + 2004-04-28 18:09  tim
426 +
427 +        * ChangeLog, libmdtools/Integrator.hpp, libmdtools/ZConstraint.cpp:
428 +        keep the previous position of cantilever in SMD
429 +
430 + 2004-04-28 17:34  tim
431 +
432 +        * ChangeLog, libmdtools/Molecule.cpp, libmdtools/Molecule.hpp,
433 +        libmdtools/OtherVisitor.cpp, libmdtools/ZconsVisitor.cpp: fix a bug
434 +        in Molecule.cpp which initialize massRatio before creat the array.
435 +        fix two bugs in ZconsVisitor
436 +
437 + 2004-04-28 17:06  gezelter
438 +
439 +        * libmdtools/: MatVec3.h, SimInfo.cpp, SimInfo.hpp, SimSetup.cpp:
440 +        Adding molecular cutoffs
441 +
442 + 2004-04-28 16:39  gezelter
443 +
444 +        * libmdtools/: calc_charge_charge.F90, do_Forces.F90,
445 +        fSimulation.h, force_globals.F90, simulation_module.F90: work on
446 +        molecular cutoffs
447 +
448 + 2004-04-28 16:39  gezelter
449 +
450 +        * libBASS/: Globals.cpp, Globals.hpp: useMolecularCutoffs added to
451 +        Globals
452 +
453 + 2004-04-27 11:26  tim
454 +
455 +        * libmdtools/: Atom.cpp, Atom.hpp, DirectionalAtom.cpp,
456 +        ForceFields.cpp, Molecule.cpp, SimState.cpp, SimState.hpp,
457 +        fSimulation.h, fortranWrapDefines.hpp: add center of mass of the
458 +        molecule and massRation into atom class
459 +
460 + 2004-04-26 16:16  mmeineke
461 +
462 +        * libBASS/Globals.cpp: modified the defaults for the system init
463 +        time and system init state.
464 +
465 + 2004-04-26 09:29  gezelter
466 +
467 +        * libmdtools/: Thermo.cpp, calc_charge_charge.F90: Fixed a bug in
468 +        calc_charge_charge.F90
469 +
470 + 2004-04-23 23:31  tim
471 +
472 +        * ChangeLog, libmdtools/AtomVisitor.cpp,
473 +        libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: add
474 +        reaction field correction to charge-charge interaction
475 +
476 + 2004-04-22 16:33  tim
477 +
478 +        * libmdtools/: InitializeFromFile.cpp, SimInfo.cpp, SimInfo.hpp,
479 +        Thermo.cpp, calc_charge_charge.F90, do_Forces.F90: change the
480 +        calculation of pressure tensor
481 +
482 + 2004-04-22 09:55  tim
483 +
484 +        * libmdtools/: DumpReader.cpp, InitializeFromFile.cpp: fixed
485 +        another bug in InitFromFile. MPI verion of OOPSE is working again
486 +
487 + 2004-04-21 22:29  tim
488 +
489 +        * libmdtools/: AtomVisitor.cpp, DumpReader.cpp, DumpWriter.cpp,
490 +        InitializeFromFile.cpp, NPT.cpp, NVT.cpp, OtherVisitor.cpp,
491 +        SimSetup.cpp, calc_charge_charge.F90, mpiSimulation.cpp: fixed two
492 +        bugs in MPI version of InitfromFile and one unmatch MPI command in
493 +        DumpWriter
494 +
495 + 2004-04-21 00:32  tim
496 +
497 +        * libmdtools/Functor.hpp, libmdtools/LinearCons.cpp,
498 +        libmdtools/LinearCons.hpp, utils/CmdlineZsub.c,
499 +        utils/CmdlineZsub.h, utils/zsub.cpp, utils/zsub.ggo: remove some
500 +        useless files
501 +
502 + 2004-04-20 11:56  tim
503 +
504 +        * libmdtools/: Integrator.cpp, NVT.cpp, OtherVisitor.cpp,
505 +        SimInfo.cpp, Thermo.cpp, Thermo.hpp: fixed getCOMVel  and
506 +        velocitize at thermo
507 +
508 + 2004-04-20 00:39  tim
509 +
510 +        * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp,
511 +        libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
512 +        libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp,
513 +        libmdtools/DirectionalAtom.hpp, libmdtools/GenericData.hpp,
514 +        libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp,
515 +        libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp,
516 +        utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c,
517 +        utils/Dump2XYZCmd.h: DUMP2XYZ 0.99 version
518 +
519 + 2004-04-19 17:13  gezelter
520 +
521 +        * libmdtools/: Atom.cpp, Integrator.cpp, NVT.cpp, SimInfo.cpp,
522 +        Thermo.cpp: Fixed a charge bug
523 +
524 + 2004-04-19 15:54  tim
525 +
526 +        * libmdtools/CompositeVisitor.cpp, libmdtools/CompositeVisitor.hpp,
527 +        libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp,
528 +        libmdtools/RigidBody.cpp, utils/Make.dep, utils/Makefile.in: fixed
529 +        a bug in CompositeVisitor which cause the double counting problem
530 +
531 + 2004-04-19 12:44  tim
532 +
533 +        * libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
534 +        libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp,
535 +        libmdtools/DumpReader.cpp, libmdtools/Make.dep,
536 +        libmdtools/OtherVisitor.cpp, libmdtools/RigidBodyVisitor.cpp,
537 +        libmdtools/ZconsVisitor.cpp, utils/Dump2XYZ.cpp, utils/Makefile.in:
538 +        Dump2XYZ is almost working except atoms in rigidbody are double
539 +        counted
540 +
541 + 2004-04-18 22:52  tim
542 +
543 +        * ChangeLog, libmdtools/Atom.cpp, libmdtools/Atom.hpp,
544 +        libmdtools/AtomVisitor.cpp, libmdtools/AtomVisitor.hpp,
545 +        libmdtools/BaseVisitor.hpp, libmdtools/CompositeVisitor.cpp,
546 +        libmdtools/CompositeVisitor.hpp, libmdtools/DumpReader.cpp,
547 +        libmdtools/GenericData.cpp, libmdtools/GenericData.hpp,
548 +        libmdtools/Integrator.cpp, libmdtools/Makefile.in,
549 +        libmdtools/MatVec3.h, libmdtools/OtherVisitor.cpp,
550 +        libmdtools/OtherVisitor.hpp, libmdtools/ReadWrite.hpp,
551 +        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
552 +        libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp,
553 +        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
554 +        libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp,
555 +        libmdtools/Thermo.cpp, libmdtools/ZConsReader.cpp,
556 +        libmdtools/ZConsReader.hpp, libmdtools/ZconsVisitor.cpp,
557 +        libmdtools/ZconsVisitor.hpp, utils/Dump2XYZ.cpp,
558 +        utils/Dump2XYZ.ggo, utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h: new
559 +        implement of quickLate using visitor and composite pattern
560 +
561 + 2004-04-15 17:15  tim
562 +
563 +        * libmdtools/SimSetup.cpp, utils/zsub.cpp: fix a bug in setting
564 +        exclude list
565 +
566 + 2004-04-15 11:18  tim
567 +
568 +        * ChangeLog, forceFields/DUFF.frc, libBASS/MoleculeStamp.cpp,
569 +        libmdtools/Atom.hpp, libmdtools/InitializeFromFile.cpp,
570 +        libmdtools/Integrator.cpp, libmdtools/Molecule.cpp,
571 +        libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp,
572 +        libmdtools/SimInfo.cpp, libmdtools/SimSetup.cpp,
573 +        libmdtools/Thermo.cpp, libmdtools/WATER.cpp,
574 +        libmdtools/calc_charge_charge.F90, libmdtools/do_Forces.F90: fix
575 +        whole bunch of bugs :-)
576 +
577 + 2004-04-14 12:20  chrisfen
578 +
579 +        * forceFields/WATER.frc: Added the WATER.frc force field
580 +
581 + 2004-04-14 11:32  gezelter
582 +
583 +        * libmdtools/Molecule.cpp: fixed for get_potential
584 +
585 + 2004-04-14 10:37  tim
586 +
587 +        * AUTHORS, ChangeLog, libmdtools/DumpWriter.cpp,
588 +        libmdtools/InitializeFromFile.cpp, libmdtools/Integrator.cpp,
589 +        libmdtools/Integrator.hpp, libmdtools/Make.dep,
590 +        libmdtools/Molecule.hpp, libmdtools/OOPSEMinimizer.cpp,
591 +        libmdtools/ReadWrite.hpp, libmdtools/RigidBody.hpp,
592 +        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
593 +        libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp,
594 +        libmdtools/StuntDouble.cpp, libmdtools/StuntDouble.hpp,
595 +        libmdtools/ZConsReader.cpp, libmdtools/mpiSimulation.cpp,
596 +        libmdtools/mpiSimulation.hpp, utils/quickLate.c, utils/zsub.cpp:
597 +        Change DumpWriter and InitFromFile
598 +
599 + 2004-04-13 11:26  gezelter
600 +
601 +        * libmdtools/: Molecule.cpp, Molecule.hpp, SimSetup.cpp: Now
602 +        molecules can keep track of their own IntegrableObjects (and
603 +        RigidBodies).  Also a bug-fix so that SimInfo can keep track of
604 +        RigidBodies (which was done incorrectly before).
605 +
606 + 2004-04-13 11:25  gezelter
607 +
608 +        * libBASS/: MoleculeStamp.cpp, MoleculeStamp.hpp: Added Integrable
609 +        (will back out momentarily)
610 +
611 + 2004-04-13 10:10  gezelter
612 +
613 +        * libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Oops.
614 +        Those were old.
615 +
616 + 2004-04-13 10:09  gezelter
617 +
618 +        * libmdtools/: IntegrableObjects.cpp, IntegrableObjects.hpp: Forgot
619 +        to add IntegrableObjects
620 +
621 + 2004-04-12 16:02  gezelter
622 +
623 +        * libmdtools/: RigidBody.cpp, RigidBody.hpp: Adding RigidBody code
624 +
625 + 2004-04-12 15:32  gezelter
626 +
627 +        * samples/: alkane/butane.bass, water/ssd.bass: Slightly longer
628 +        test run
629 +
630 + 2004-04-12 15:32  gezelter
631 +
632 +        * libmdtools/: Atom.cpp, Atom.hpp, DUFF.cpp, DipoleTestFF.cpp,
633 +        DirectionalAtom.cpp, DirectionalAtom.hpp, DumpReader.cpp,
634 +        DumpWriter.cpp, EAM_FF.cpp, Exclude.cpp, Exclude.hpp,
635 +        ForceFields.cpp, ForceFields.hpp, InitializeFromFile.cpp,
636 +        Integrator.cpp, Integrator.hpp, LJFF.cpp, Make.dep, Makefile.in,
637 +        MatVec3.c, MatVec3.h, Molecule.cpp, Molecule.hpp, NPT.cpp,
638 +        NPTf.cpp, NPTxyz.cpp, NVT.cpp, OOPSEMinimizer.cpp, SRI.hpp,
639 +        SimInfo.cpp, SimInfo.hpp, SimSetup.cpp, SimSetup.hpp, SkipList.cpp,
640 +        SkipList.hpp, StuntDouble.cpp, StuntDouble.hpp, TraPPE_ExFF.cpp,
641 +        WATER.cpp, ZConsReader.cpp: Changes for RigidBody dynamics
642 +        (Somewhat extensive)
643 +
644 + 2004-04-12 15:31  gezelter
645 +
646 +        * libBASS/BASSyacc.y, libBASS/Globals.cpp, libBASS/MakeStamps.cpp,
647 +        libBASS/RigidBodyStamp.cpp, libBASS/RigidBodyStamp.hpp,
648 +        utils/sysbuilder/MoLocator.cpp, utils/sysbuilder/MoLocator.hpp:
649 +        Changes for RigidBody dynamics
650 +
651 + 2004-03-17 09:22  tim
652 +
653 +        * libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/ZconStamp.cpp,
654 +        libBASS/ZconStamp.hpp, libmdtools/GenericData.hpp,
655 +        libmdtools/Integrator.hpp, libmdtools/SimSetup.cpp,
656 +        libmdtools/ZConstraint.cpp: incorporate SMD into ZConstraint,it
657 +        does not sound a good choice, next commit will seperate SMD and
658 +        ZConstraint
659 +
660 + 2004-03-16 14:22  tim
661 +
662 +        * ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp,
663 +        libmdtools/GenericData.hpp, libmdtools/Integrator.hpp,
664 +        libmdtools/SimSetup.cpp, libmdtools/ZConsWriter.cpp,
665 +        libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp: ZConstraint
666 +        now can support sequential moving. Refactorying is needed to
667 +        support SMD in ZConstraint
668 +
669 + 2004-03-02 15:32  tim
670 +
671 +        * libmdtools/: DumpReader.cpp, DumpWriter.cpp, ReadWrite.hpp,
672 +        StatWriter.cpp, ZConsWriter.hpp: add LARGEFILE_SOURCE64 macro to
673 +        support large file
674 +
675 + 2004-03-01 16:17  tim
676 +
677 +        * utils/zsub.cpp: Fix a couple of bugs in zsub
678 +
679 + 2004-03-01 15:01  tim
680 +
681 +        * ChangeLog, libmdtools/DumpReader.cpp, libmdtools/Makefile.in,
682 +        libmdtools/OOPSEMinimizer.cpp, libmdtools/ReadWrite.hpp,
683 +        libmdtools/ZConsReader.cpp, libmdtools/ZConsReader.hpp,
684 +        utils/CmdlineZsub.c, utils/CmdlineZsub.h, utils/Makefile.in,
685 +        utils/quickLate.c, utils/zsub.cpp, utils/zsub.ggo: Adding zsub, a
686 +        program which can be used to replace atom type for zconstraint into
687 +        OOPSE
688 +
689 + 2004-02-24 11:36  tim
690 +
691 +        * ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp,
692 +        libmdtools/PRCG.cpp, libmdtools/SimSetup.cpp, src/oose.cpp: [no log
693 +        message]
694 +
695 + 2004-02-24 10:49  tim
696 +
697 +        * libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp,
698 +        Constraint.cpp, Constraint.hpp, ConstraintList.cpp,
699 +        ConstraintList.hpp, Minimizer.hpp, Minimizer1D.cpp,
700 +        Minimizer1D.hpp, MinimizerBase.hpp, NLModel.hpp, NLModel0.cpp,
701 +        NLModel1.cpp, NonlinearCons.cpp, NonlinearCons.hpp,
702 +        OOPSEMinimizerBase.cpp, SteepestDescent.cpp, SteepestDescent.hpp,
703 +        SymMatrix.hpp: remove the old implement of minimizer from cvs tree
704 +
705 + 2004-02-24 10:44  tim
706 +
707 +        * libmdtools/: CGFamilyMinimizer.cpp, ConjugateMinimizer.cpp,
708 +        Integrator.hpp, Makefile.in, Minimizer1D.cpp,
709 +        MinimizerParameterSet.hpp, OOPSEMinimizer.cpp, OOPSEMinimizer.hpp,
710 +        OOPSEMinimizerBase.cpp, PRCG.cpp, SDMinimizer.cpp, SimInfo.hpp,
711 +        SimSetup.cpp, Utility.cpp, Utility.hpp: Using inherit instead of
712 +        compose to implement Minimizer both versions are working
713 +
714 + 2004-02-17 14:23  tim
715 +
716 +        * ChangeLog, libmdtools/ConjugateMinimizer.cpp,
717 +        libmdtools/Integrator.cpp, libmdtools/Integrator.hpp,
718 +        libmdtools/Minimizer1D.cpp, libmdtools/Minimizer1D.hpp,
719 +        libmdtools/MinimizerParameterSet.hpp,
720 +        libmdtools/OOPSEMinimizerBase.cpp: adding function shakeF in order
721 +        to remove the constraint force along bond direction
722 +
723 + 2004-02-10 16:33  tim
724 +
725 +        * ChangeLog, libmdtools/ConjugateMinimizer.cpp,
726 +        libmdtools/DirectionalAtom.cpp, libmdtools/OOPSEMinimizerBase.cpp:
727 +        single version of energy minimization is working.
728 +
729 + 2004-02-09 15:38  mmeineke
730 +
731 +        * staticProps/: AllCorr.cpp, staticProps.cpp:  started a bug fix on
732 +        the massive memory overusage by OOPSE
733 +
734 + 2004-02-09 09:48  chrisfen
735 +
736 +        * libmdtools/: SimSetup.cpp, calc_LJ_FF.F90: Stripped out the
737 +        hardwired LJ_rcut
738 +
739 + 2004-02-06 19:14  tim
740 +
741 +        * libmdtools/: SymMatrix.hpp, Utility.cpp, Utility.hpp: [no log
742 +        message]
743 +
744 + 2004-02-06 16:37  tim
745 +
746 +        * ChangeLog, libBASS/Globals.cpp,
747 +        libmdtools/ConjugateMinimizer.cpp, libmdtools/Integrator.cpp,
748 +        libmdtools/Integrator.hpp, libmdtools/OOPSEMinimizerBase.cpp,
749 +        libmdtools/SimSetup.cpp, samples/water/ssd.bass: Single version of
750 +        energy minimization for argon is working, need to add constraint
751 +
752 + 2004-02-06 14:05  tim
753 +
754 +        * libmdtools/: AllIntegrator.hpp, Makefile.in, SimSetup.cpp: Add
755 +        one more file into Makefile.in
756 +
757 + 2004-02-06 13:58  tim
758 +
759 +        * ChangeLog, libBASS/Globals.cpp, libBASS/Globals.hpp,
760 +        libmdtools/AllIntegrator.hpp, libmdtools/ConjugateMinimizer.cpp,
761 +        libmdtools/ConjugateMinimizer.hpp, libmdtools/Functor.hpp,
762 +        libmdtools/Integrator.hpp, libmdtools/Makefile.in,
763 +        libmdtools/Minimizer.hpp, libmdtools/Minimizer1D.cpp,
764 +        libmdtools/Minimizer1D.hpp, libmdtools/MinimizerBase.hpp,
765 +        libmdtools/MinimizerParameterSet.hpp, libmdtools/NLModel.hpp,
766 +        libmdtools/NLModel1.cpp, libmdtools/OOPSEMinimizerBase.cpp,
767 +        libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp,
768 +        libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, src/oose.cpp: Add
769 +        some lines into global.cpp to make it work with energy minimization
770 +
771 + 2004-02-04 17:26  tim
772 +
773 +        * libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp,
774 +        Constraint.hpp, Functor.hpp, Minimizer.hpp, Minimizer1D.cpp,
775 +        Minimizer1D.hpp, MinimizerBase.hpp, MinimizerParameterSet.hpp,
776 +        NLModel.hpp, NLModel0.cpp, NLModel1.cpp: Fix a bunch of bugs   :-)
777 +        Single version of conjugate gradient with golden search linesearch
778 +        pass a couple of functions test. Brent's  algorithm is still broken
779 +
780 + 2004-02-03 17:54  tim
781 +
782 +        * libmdtools/: ConjugateMinimizer.cpp, ConjugateMinimizer.hpp,
783 +        Minimizer1D.cpp, Minimizer1D.hpp, MinimizerParameterSet.hpp,
784 +        NLModel.hpp, NLModel0.cpp, NLModel1.cpp, SteepestDescent.cpp,
785 +        SteepestDescent.hpp: NLModel0, NLModel1 pass uit test
786 +
787 + 2004-02-03 15:47  tim
788 +
789 +        * libmdtools/: ConjugateMinimizer.cpp, ConstraintList.cpp,
790 +        ConstraintList.hpp, LinearCons.cpp, LinearCons.hpp, Minimizer.hpp,
791 +        NonlinearCons.cpp, NonlinearCons.hpp, OOPSEMinimizerBase.cpp,
792 +        SimpleBoundCons.cpp, SimpleBoundCons.hpp, SteepestDescent.cpp,
793 +        SteepestDescent.hpp: [no log message]
794 +
795 + 2004-02-03 15:43  tim
796 +
797 +        * libmdtools/: ConjugateMinimizer.hpp, Constraint.cpp,
798 +        Constraint.hpp, Integrator.hpp, Minimizer1D.cpp, Minimizer1D.hpp,
799 +        MinimizerBase.hpp, MinimizerParameterSet.hpp, NLModel.hpp,
800 +        NLModel0.cpp, NLModel1.cpp: to avoid cyclic depency, refactory
801 +        constraint class
802 +
803 + 2004-02-03 12:10  tim
804 +
805 +        * libmdtools/Functor.hpp: Functor.hpp pass unit test
806 +
807 + 2004-02-03 10:21  tim
808 +
809 +        * ChangeLog, libmdtools/Minimizer1D.cpp,
810 +        libmdtools/Minimizer1D.hpp: begin unit test of minimizer
811 +
812   2004-02-02 15:29  tim
813  
814          * libmdtools/: ConjugateMinimizer.hpp, Minimizer1D.cpp,
# Line 73 | Line 884
884  
885   2004-01-27 14:38  gezelter
886  
887 <        * samples/argon/argon.bass: Longer run time to test argon
887 >        * samples/: argon/argon.bass, minimizer/argon/argon.bass: Longer
888 >        run time to test argon
889  
890   2004-01-27 14:38  gezelter
891  
# Line 290 | Line 1102
1102   2004-01-12 15:37  tim
1103  
1104          * ChangeLog, libmdtools/DumpWriter.cpp, samples/argon/argon.bass,
1105 <        samples/water/ssd.bass: Dumpwriter only write out the atoms on
1106 <        master nodes
1105 >        samples/minimizer/argon/argon.bass, samples/water/ssd.bass:
1106 >        Dumpwriter only write out the atoms on master nodes
1107  
1108   2004-01-10 04:46  tim
1109  
# Line 342 | Line 1154
1154   2004-01-07 14:26  tim
1155  
1156          * libmdtools/DumpWriter.cpp, libmdtools/InitializeFromFile.cpp,
1157 <        samples/argon/argon.bass, samples/water/ssd.bass: Fixed a bug of
1158 <        sending message from master node to itself in DumpWriter.cpp and
1159 <        InitializeFromFile.cpp
1157 >        samples/argon/argon.bass, samples/minimizer/argon/argon.bass,
1158 >        samples/water/ssd.bass: Fixed a bug of sending message from master
1159 >        node to itself in DumpWriter.cpp and InitializeFromFile.cpp
1160  
1161   2004-01-06 14:49  chuckv
1162  
# Line 650 | Line 1462
1462          libmdtools/Integrator.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp,
1463          libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp,
1464          libmdtools/ReadWrite.hpp, samples/argon/argon.bass,
1465 <        samples/water/ssd.bass: add chi and eta to the comment line of dump
1466 <        file.
1465 >        samples/minimizer/argon/argon.bass, samples/water/ssd.bass: add chi
1466 >        and eta to the comment line of dump file.
1467  
1468   2003-10-28 17:25  mmeineke
1469  
# Line 1072 | Line 1884
1884          samples/Makefile.in, samples/alkane/Makefile,
1885          samples/alkane/Makefile.in, samples/argon/Makefile,
1886          samples/argon/Makefile.in, samples/argon/argon.bass,
1887 <        samples/beadLipid/Makefile, samples/beadLipid/Makefile.in,
1888 <        samples/lipid/Makefile, samples/lipid/Makefile.in,
1889 <        samples/water/Makefile, samples/water/Makefile.in, src/Makefile,
1890 <        src/Makefile.in, utils/Makefile, utils/Makefile.in,
1891 <        utils/sysbuilder/Makefile, utils/sysbuilder/Makefile.in: Changes to
1892 <        autoconf / configure method of configuring OOPSE
1887 >        samples/minimizer/argon/Makefile,
1888 >        samples/minimizer/argon/Makefile.in,
1889 >        samples/minimizer/argon/argon.bass, samples/beadLipid/Makefile,
1890 >        samples/beadLipid/Makefile.in, samples/lipid/Makefile,
1891 >        samples/lipid/Makefile.in, samples/water/Makefile,
1892 >        samples/water/Makefile.in, src/Makefile, src/Makefile.in,
1893 >        utils/Makefile, utils/Makefile.in, utils/sysbuilder/Makefile,
1894 >        utils/sysbuilder/Makefile.in: Changes to autoconf / configure
1895 >        method of configuring OOPSE
1896  
1897   2003-09-04 16:48  mmeineke
1898  
# Line 1666 | Line 2481
2481   2003-07-14 18:06  gezelter
2482  
2483          * samples/: alkane/init_butane.eor, argon/argon.bass,
2484 <        argon/init_argon.eor, lipid/init_5x5.eor, water/init_ssd.eor: Fixes
2485 <        for samples
2484 >        argon/init_argon.eor, minimizer/argon/argon.bass,
2485 >        minimizer/argon/init_argon.eor, lipid/init_5x5.eor,
2486 >        water/init_ssd.eor: Fixes for samples
2487  
2488   2003-07-14 18:06  gezelter
2489  
# Line 2340 | Line 3156
3156  
3157          * libmdtools/SimInfo.cpp, libmdtools/do_Forces.F90,
3158          libmdtools/mpiSimulation.cpp, libmdtools/mpiSimulation_module.F90,
3159 <        samples/argon/argon.bass: more bug fixes....
3159 >        samples/argon/argon.bass, samples/minimizer/argon/argon.bass: more
3160 >        bug fixes....
3161  
3162   2003-04-01 11:49  mmeineke
3163  
# Line 2547 | Line 3364
3364   2003-03-26 10:37  chuckv
3365  
3366          * libmdtools/Thermo.cpp, libmdtools/Thermo.hpp,
3367 <        samples/argon/argon.bass: Fixes for Parallel thermalization
3367 >        samples/argon/argon.bass, samples/minimizer/argon/argon.bass: Fixes
3368 >        for Parallel thermalization
3369  
3370   2003-03-26 09:55  mmeineke
3371  
# Line 2561 | Line 3379
3379  
3380   2003-03-25 09:29  mmeineke
3381  
3382 <        * libBASS/obj/dummy, libmdtools/obj/dummy, src/MPIobj/dummy,
3383 <        src/obj/dummy: [no log message]
3382 >        * libBASS/obj/dummy, libmdtools/obj/dummy, libmdtools/MPIobj/dummy,
3383 >        src/MPIobj/dummy, src/obj/dummy: [no log message]
3384  
3385   2003-03-25 09:29  mmeineke
3386  
# Line 2579 | Line 3397
3397          alkane/butane.bass, alkane/init_butane.eor, argon/Makefile,
3398          argon/argon.bass, argon/init_argon.eor, argon/lj.mdl,
3399          lipid/5x5.bass, lipid/Makefile, lipid/init_5x5.eor,
3400 <        lipid/lipid.mdl, lipid/water.mdl, water/Makefile,
3401 <        water/init_ssd.eor, water/ssd.bass, water/water.mdl: moved tests to
3402 <        samples
3400 >        lipid/lipid.mdl, lipid/water.mdl, minimizer/argon/Makefile,
3401 >        minimizer/argon/argon.bass, minimizer/argon/init_argon.eor,
3402 >        minimizer/argon/lj.mdl, water/Makefile, water/init_ssd.eor,
3403 >        water/ssd.bass, water/water.mdl: moved tests to samples
3404  
3405   2003-03-24 19:51  gezelter
3406  
# Line 2715 | Line 3534
3534          libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
3535          libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
3536          libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
3537 <        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
3538 <        revision
3537 >        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
3538 >        Tree
3539  
3540   2003-03-21 12:42  mmeineke
3541  
# Line 2773 | Line 3592
3592          libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90,
3593          libmdtools/neighborLists.F90, libmdtools/randomSPRNG.cpp,
3594          libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90,
3595 <        libmdtools/vector_class.F90, libmdtools/wrappers.F90: New OOPSE
3596 <        Tree
3595 >        libmdtools/vector_class.F90, libmdtools/wrappers.F90: Initial
3596 >        revision
3597  

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