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Comparing trunk/OOPSE-2.0/ChangeLog (file contents):
Revision 2205 by gezelter, Fri Apr 15 22:22:10 2005 UTC vs.
Revision 2310 by chrisfen, Mon Sep 19 23:21:46 2005 UTC

# Line 1 | Line 1
1 + 2005-09-18 15:45  chrisfen
2 +
3 +        * ChangeLog, samples/water/ssdrf/ssdrf.md,
4 +        src/UseTheForce/doForces.F90,
5 +        src/UseTheForce/doForces_interface.F90,
6 +        src/UseTheForce/doForces_interface.h,
7 +        src/UseTheForce/DarkSide/electrostatic.F90,
8 +        src/UseTheForce/DarkSide/electrostatic_interface.h,
9 +        src/brains/SimInfo.cpp: reaction field seems to work now, still
10 +        need to do some testing...
11 +
12 + 2005-09-16 18:04  chuckv
13 +
14 +        * src/io/: Globals.cpp, Globals.hpp: Added keywords for compressed
15 +        dump files.
16 +
17 + 2005-09-16 16:07  chrisfen
18 +
19 +        * src/: UseTheForce/doForces_interface.F90,
20 +        UseTheForce/doForces_interface.h, brains/SimInfo.cpp: xlf found a
21 +        bug that ifc missed...
22 +
23 + 2005-09-16 15:36  chrisfen
24 +
25 +        * src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90:
26 +        fixing some summation method issues
27 +
28 + 2005-09-16 14:35  chrisfen
29 +
30 +        * src/brains/SimInfo.cpp: fixed a capitalization error
31 +
32 + 2005-09-16 14:34  chrisfen
33 +
34 +        * src/UseTheForce/: fElectrostaticSummationMethod.h,
35 +        DarkSide/fElectrostaticSummationMethod.h: moved a header file
36 +        around
37 +
38 + 2005-09-16 14:00  chrisfen
39 +
40 +        * src/: UseTheForce/DarkSide/electrostatic_interface.F90,
41 +        brains/SimInfo.cpp, brains/SimInfo.hpp: it builds now, but there
42 +        are known issues - particularly with reaction field...
43 +
44 + 2005-09-16 11:07  chrisfen
45 +
46 +        * src/: UseTheForce/DarkSide/electrostatic.F90, brains/SimInfo.cpp,
47 +        io/Globals.cpp, io/Globals.hpp: some fixes but even more breaking
48 +        (cutting out the old way to do reaction field)
49 +
50 + 2005-09-15 17:05  gezelter
51 +
52 +        * src/UseTheForce/: doForces.F90, fCoulombicCorrection.h,
53 +        fElectrostaticSummationMethod.h, DarkSide/electrostatic.F90,
54 +        DarkSide/electrostatic_interface.F90,
55 +        DarkSide/electrostatic_interface.h: Working on adding WOLF
56 +
57 + 2005-09-15 14:17  tim
58 +
59 +        * src/io/DumpReader.cpp: Fix a bug in DumpReader in case readFrame
60 +        is called without calling getNFrames
61 +
62 + 2005-09-15 08:47  chrisfen
63 +
64 +        * src/UseTheForce/fCoulombicCorrection.h: forgot to add a header
65 +
66 + 2005-09-14 21:48  chuckv
67 +
68 +        * src/UseTheForce/doForces.F90: Fixed bug where gtypeMaxCutoff was
69 +        not initialized after creation. When maxval(gtypeMaxCutoff) was
70 +        called, the largest random garbage value was returned from the
71 +        array.
72 +
73 + 2005-09-14 19:14  chrisfen
74 +
75 +        * src/: brains/SimInfo.cpp, brains/SimInfo.hpp, io/Globals.cpp,
76 +        io/Globals.hpp: changes to include the coulombicCorrection selector
77 +
78 + 2005-09-14 19:13  chrisfen
79 +
80 +        * src/UseTheForce/DarkSide/: Makefile, electrostatic.F90,
81 +        reactionField.F90: added in the undamped wolf, in the process of
82 +        doing the damped wolf
83 +
84 + 2005-09-14 19:13  chrisfen
85 +
86 +        * src/UseTheForce/: doForces.F90, doForces_interface.F90,
87 +        doForces_interface.h, notifyCutoffs.F90: some changes to activate
88 +        the coulombicCorrection selector
89 +
90 + 2005-09-14 19:11  chrisfen
91 +
92 +        * samples/water/dimer/: cl.in, cl.md, water.md: just some testing
93 +
94 + 2005-09-14 19:11  chrisfen
95 +
96 +        * samples/argon/: 500.in, 500.md: Equilibrated the sample
97 +
98 + 2005-09-14 19:10  chrisfen
99 +
100 +        * forceFields/DUFF2.frc: re-added Cl- and Na+
101 +
102 + 2005-09-14 15:31  chuckv
103 +
104 +        * src/UseTheForce/DarkSide/eam.F90: EAM now uses eamlist to lookup
105 +        eamAtypes instead of assuming a 1-1 correspondence to atypes.
106 +
107 + 2005-09-14 15:28  gezelter
108 +
109 +        * src/UseTheForce/doForces.F90: fix to put back calculation of r in
110 +        do_prepair
111 +
112 + 2005-09-14 14:02  gezelter
113 +
114 +        * src/UseTheForce/DarkSide/LJ.F90: fixed a bug in the
115 +        createMixingMap routine.  It should now set doShift correctly
116 +
117 + 2005-09-07 17:44  chuckv
118 +
119 +        * src/UseTheForce/doForces.F90: Added nGroupsInRow for mpi build.
120 +
121 + 2005-09-07 17:23  chuckv
122 +
123 +        * src/UseTheForce/DarkSide/simParallel.F90: Added access to mpi
124 +        logical variables
125 +
126 + 2005-09-07 17:08  gezelter
127 +
128 +        * src/UseTheForce/doForces.F90: bugfix on the grouptype finding
129 +        algorithm
130 +
131 + 2005-09-07 15:46  gezelter
132 +
133 +        * src/: UseTheForce/doForces.F90,
134 +        UseTheForce/doForces_interface.F90, UseTheForce/notifyCutoffs.F90,
135 +        UseTheForce/notifyCutoffs_interface.F90,
136 +        UseTheForce/notifyCutoffs_interface.h, brains/SimInfo.cpp,
137 +        io/Globals.cpp, io/Globals.hpp: adding c-side interface to change
138 +        cutoff Policy
139 +
140 + 2005-09-07 14:18  gezelter
141 +
142 +        * src/UseTheForce/doForces.F90: Some bug hunting
143 +
144 + 2005-09-07 14:18  gezelter
145 +
146 +        * samples/argon/argonNVT.md: Just a longer test
147 +
148 + 2005-09-06 12:32  chuckv
149 +
150 +        * src/UseTheForce/doForces.F90: Added allocation for gtypeCutoffmap
151 +        etc..
152 +
153 + 2005-09-01 17:56  gezelter
154 +
155 +        * src/UseTheForce/doForces.F90: initialized atomTypeMaxCutoff(i) to
156 +        zero
157 +
158 + 2005-09-01 15:17  gezelter
159 +
160 +        * src/UseTheForce/: doForces.F90, doForces_interface.F90: wrote
161 +        createGtypeCutoffMap
162 +
163 + 2005-08-30 13:23  chrisfen
164 +
165 +        * src/: UseTheForce/doForces.F90,
166 +        UseTheForce/doForces_interface.F90,
167 +        UseTheForce/doForces_interface.h,
168 +        UseTheForce/DarkSide/electrostatic.F90,
169 +        UseTheForce/DarkSide/gb.F90, brains/SimInfo.cpp,
170 +        brains/fSimulation.h, io/Globals.cpp, io/Globals.hpp: made some
171 +        changes for implementing the wolf potential
172 +
173 + 2005-08-26 17:39  chrisfen
174 +
175 +        * src/UseTheForce/DarkSide/eam.F90: updated getEAMCut
176 +
177 + 2005-08-26 16:30  chrisfen
178 +
179 +        * src/UseTheForce/: doForces.F90, DarkSide/eam.F90,
180 +        DarkSide/gb.F90, DarkSide/shapes.F90, DarkSide/sticky.F90: added
181 +        some probably nonfunctional get*cut routines
182 +
183 + 2005-08-26 15:34  chuckv
184 +
185 +        * src/UseTheForce/DarkSide/eam.F90: Added eamType map to atid map.
186 +
187 + 2005-08-26 11:36  gezelter
188 +
189 +        * src/UseTheForce/doForces.F90: fixing some of the problems in the
190 +        interactionHash and gtypeCutoff routines
191 +
192 + 2005-08-17 10:26  gezelter
193 +
194 +        * src/UseTheForce/: doForces.F90, fCutoffPolicy.h,
195 +        DarkSide/simulation.F90: added fCutoffPolicy.h
196 +
197 + 2005-08-11 16:04  gezelter
198 +
199 +        * src/UseTheForce/: doForces.F90, notifyCutoffs.F90: breakage in
200 +        progress
201 +
202 + 2005-08-10 14:17  gezelter
203 +
204 +        * src/primitives/StuntDouble.hpp: putting spaceballs back where
205 +        they belong
206 +
207 + 2005-08-09 17:33  gezelter
208 +
209 +        * src/UseTheForce/DarkSide/LJ.F90: Complete rewrite of Lennard
210 +        Jones module
211 +
212 + 2005-08-09 17:33  gezelter
213 +
214 +        * src/UseTheForce/doForces.F90: Breaky Breaky BREAKY breaky breaky
215 +
216 + 2005-08-09 14:40  chuckv
217 +
218 +        * src/UseTheForce/doForces.F90: In process of re-write for group
219 +        based cutoff....
220 +
221 + 2005-07-29 14:38  gezelter
222 +
223 +        * src/UseTheForce/doForces.F90: fixes in progress
224 +
225 + 2005-07-29 12:34  tim
226 +
227 +        * src/UseTheForce/doForces.F90: fix a bug which does not update
228 +        me_i and me_j correctly
229 +
230 + 2005-07-28 17:12  chuckv
231 +
232 +        * src/UseTheForce/: doForces.F90, notifyCutoffs.F90: Changed
233 +        cutoffs... Segfaults nicely now...
234 +
235 + 2005-07-20 12:04  gezelter
236 +
237 +        * configure, ac-tools/aclocal.m4: fixed ACX_MPI to ignore some text
238 +        error messages from pathscale compiler
239 +
240 + 2005-07-13 11:48  tim
241 +
242 +        * src/applications/staticProps/DensityPlot.cpp: std::bind2nd is in
243 +        <functional>
244 +
245 + 2005-07-13 10:54  tim
246 +
247 +        * src/: UseTheForce/fSwitchingFunction.h,
248 +        UseTheForce/mpiComponentPlan.h,
249 +        UseTheForce/DarkSide/fInteractionMap.h, brains/fSimulation.h,
250 +        io/BASS_interface.h, io/BASS_parse.c, io/BASS_parse.h,
251 +        io/BASSlex.l, io/BASSyacc.y, io/interface.c, io/make_nodes.c,
252 +        io/mpiBASS.c, io/mpiBASS.h, io/node_list.h, io/parse_tree.c,
253 +        io/parse_tree.h, math/MatVec3.c, utils/residentMem.c,
254 +        utils/simError.c, utils/simError.h: replace c++ style comment in c
255 +        files
256 +
257 + 2005-07-03 15:53  chuckv
258 +
259 +        * src/: UseTheForce/doForces.F90, UseTheForce/notifyCutoffs.F90,
260 +        UseTheForce/DarkSide/simulation.F90, utils/oopseMPI.F90: Added
261 +        subroutine to set cuttoff for Interaction map and function in
262 +        simulation.F90 to determine if a particular atype is present in a
263 +        simulation.
264 +
265 + 2005-06-28 08:58  gezelter
266 +
267 +        * src/UseTheForce/doForces.F90: [no log message]
268 +
269 + 2005-06-27 17:21  chuckv
270 +
271 +        * src/UseTheForce/doForces.F90: More breaking and destruction of
272 +        force code. Does not build at this point...
273 +
274 + 2005-06-27 16:01  gezelter
275 +
276 +        * src/: UseTheForce/doForces.F90, UseTheForce/DarkSide/atype.F90,
277 +        UseTheForce/DarkSide/fInteractionMap.h,
278 +        UseTheForce/DarkSide/interactions.F90, utils/definitions.F90:
279 +        Breaky breaky!
280 +
281 + 2005-06-20 11:03  gezelter
282 +
283 +        * samples/water/ssd/ssd.md,
284 +        src/applications/staticProps/DensityPlot.cpp: fixed a bug and ran a
285 +        simulation
286 +
287 + 2005-06-13 13:25  tim
288 +
289 +        * src/: applications/staticProps/DensityPlot.cpp,
290 +        applications/staticProps/DensityPlot.hpp,
291 +        applications/staticProps/SCDOrderParameter.cpp,
292 +        applications/staticProps/StaticProps.cpp,
293 +        io/AtomTypesSectionParser.cpp: working version of DensityPlot
294 +
295 + 2005-05-31 17:31  chuckv
296 +
297 +        * src/: brains/SimInfo.cpp, integrators/Velocitizer.cpp: Changes to
298 +        remove angular momentum.
299 +
300 + 2005-05-31 12:34  chuckv
301 +
302 +        * src/applications/nanoRodBuilder/nanorodBuilder.cpp: Fixed bug in
303 +        typo in nanorodBuilder.
304 +
305 + 2005-05-30 09:01  chuckv
306 +
307 +        * src/: applications/nanoRodBuilder/nanorodBuilder.cpp,
308 +        brains/SimInfo.cpp, brains/SimInfo.hpp, brains/Stats.cpp,
309 +        brains/Stats.hpp, integrators/Velocitizer.cpp,
310 +        integrators/Velocitizer.hpp: Added method to remove system angular
311 +        momentum to velocitizer and added method to calculate system
312 +        angular momentum to siminfo.
313 +
314 + 2005-05-29 16:16  chrisfen
315 +
316 +        * src/UseTheForce/DarkSide/: electrostatic.F90, sticky.F90: Removed
317 +        balance from the Darkside (files)
318 +
319 + 2005-05-29 16:15  chrisfen
320 +
321 +        * src/UseTheForce/doForces.F90: Removed balance from doForces
322 +
323 + 2005-05-29 16:15  chrisfen
324 +
325 +        * samples/water/tap/: tap.in, tap.md: Updated tap sample
326 +
327 + 2005-05-29 16:15  chrisfen
328 +
329 +        * samples/water/dimer/: Makefile, tap.in, tap.md: Included a tap
330 +        dimer for testing purposes
331 +
332 + 2005-05-29 16:14  chrisfen
333 +
334 +        * forceFields/DUFF2.frc: Re-entered the TIP4P-Ew water model. It
335 +        was apparently wiped earlier this month...
336 +
337 + 2005-05-29 16:13  chrisfen
338 +
339 +        * ChangeLog: ran make cvslog
340 +
341 + 2005-05-28 19:16  tim
342 +
343 +        * src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding
344 +        AtomNameVisitor
345 +
346 + 2005-05-28 19:09  tim
347 +
348 +        * src/integrators/Integrator.cpp: dding resetIntegrator
349 +
350 + 2005-05-28 19:06  tim
351 +
352 +        * src/integrators/: Integrator.cpp, Integrator.hpp, NPT.cpp,
353 +        NPT.hpp, NPTi.cpp, NPTi.hpp, NVT.cpp, NVT.hpp,
354 +        VelocityVerletIntegrator.cpp, VelocityVerletIntegrator.hpp: adding
355 +        resetIntegrator
356 +
357 + 2005-05-27 16:11  tim
358 +
359 +        * src/applications/staticProps/: DensityPlot.cpp, DensityPlot.hpp,
360 +        Makefile, P2OrderParameter.cpp, SCDOrderParameter.cpp,
361 +        SCDOrderParameter.hpp, StaticProps.cpp, StaticProps.ggo,
362 +        StaticPropsCmd.c, StaticPropsCmd.h: adding DensityPlot into
363 +        StaticProps
364 +
365 + 2005-05-26 23:41  tim
366 +
367 +        * src/: applications/staticProps/Makefile,
368 +        applications/staticProps/P2OrderParameter.cpp,
369 +        applications/staticProps/P2OrderParameter.hpp,
370 +        applications/staticProps/StaticProps.cpp,
371 +        applications/staticProps/StaticProps.ggo,
372 +        applications/staticProps/StaticPropsCmd.c,
373 +        applications/staticProps/StaticPropsCmd.h, utils/StringUtils.cpp,
374 +        utils/StringUtils.hpp: adding SCDOrderParameter into StaticProps
375 +
376 + 2005-05-26 17:45  tim
377 +
378 +        * src/: applications/dump2Xyz/Dump2XYZ.cpp,
379 +        applications/dump2Xyz/Dump2XYZCmd.c,
380 +        applications/dump2Xyz/Dump2XYZCmd.h,
381 +        applications/staticProps/Makefile,
382 +        applications/staticProps/P2OrderParameter.cpp,
383 +        applications/staticProps/P2OrderParameter.hpp,
384 +        applications/staticProps/RadialDistrFunc.cpp,
385 +        applications/staticProps/RadialDistrFunc.hpp,
386 +        applications/staticProps/StaticAnalyser.hpp,
387 +        applications/staticProps/StaticProps.cpp,
388 +        applications/staticProps/StaticProps.ggo,
389 +        applications/staticProps/StaticPropsCmd.c,
390 +        applications/staticProps/StaticPropsCmd.h, visitors/Makefile,
391 +        visitors/OtherVisitor.cpp, visitors/OtherVisitor.hpp: adding
392 +        AtomNameVisitor to convert atom name to its base name;
393 +        wrappingvisitor now wrap back to the center of the mass; adding
394 +        P2OrderParameter into StaticProps
395 +
396 + 2005-05-22 16:36  chuckv
397 +
398 +        * samples/metals/nanorod/Au_nanoparticle_FCC.md,
399 +        src/applications/nanoRodBuilder/Geometry.cpp,
400 +        src/applications/nanoRodBuilder/GeometryBuilder.cpp,
401 +        src/applications/nanoRodBuilder/GeometryFactory.cpp,
402 +        src/applications/nanoRodBuilder/GeometryFactory.hpp,
403 +        src/applications/nanoRodBuilder/nanorodBuilder.cpp,
404 +        src/integrators/VelocityVerletIntegrator.cpp: Fix to print pressure
405 +        tensor.
406 +
407 + 2005-05-22 16:05  tim
408 +
409 +        * src/: brains/Stats.cpp, brains/Stats.hpp, brains/Thermo.cpp,
410 +        integrators/VelocityVerletIntegrator.cpp, io/Globals.cpp,
411 +        io/Globals.hpp, io/SectionParserManager.cpp: adding keyword
412 +        printPressureTensor
413 +
414 + 2005-05-20 14:27  tim
415 +
416 +        * src/integrators/NPrT.cpp: NPrT in progress
417 +
418 + 2005-05-20 11:01  tim
419 +
420 +        * src/: integrators/NPrT.cpp, io/Globals.cpp,
421 +        utils/OOPSEConstant.hpp: NPrT in progress
422 +
423 + 2005-05-19 16:31  tim
424 +
425 +        * src/: brains/Thermo.cpp, brains/Thermo.hpp, integrators/NPAT.cpp,
426 +        integrators/NPrT.cpp, integrators/NPrT.hpp, io/Globals.cpp,
427 +        io/Globals.hpp: NPAT is working
428 +
429 + 2005-05-19 10:49  tim
430 +
431 +        * src/: UseTheForce/DarkSide/LJ.F90, integrators/Makefile,
432 +        integrators/NPrT.cpp, io/Globals.cpp: fix bug in NPAT and NPrT
433 +
434 + 2005-05-18 23:28  tim
435 +
436 +        * src/: brains/Register.cpp, integrators/NPAT.cpp,
437 +        integrators/NPAT.hpp, integrators/NPrT.cpp, integrators/NPrT.hpp,
438 +        io/Globals.cpp, io/Globals.hpp: adding NPAT and NPrT integrators
439 +
440 + 2005-05-18 14:06  chrisfen
441 +
442 +        * forceFields/DUFF2.frc, src/UseTheForce/DarkSide/sticky.F90: just
443 +        some tap changes
444 +
445 + 2005-05-18 13:31  chrisfen
446 +
447 +        * src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90,
448 +        DarkSide/sticky.F90: Modifications to temper the dipolar strength
449 +        in the first solvation shell for tap
450 +
451 + 2005-05-18 07:35  chrisfen
452 +
453 +        * samples/water/tap/: tap.in, tap.md, water.md: added a tap example
454 +        for testing purposes
455 +
456 + 2005-05-17 17:35  chrisfen
457 +
458 +        * ChangeLog, forceFields/DUFF2.frc, samples/water/dimer/ssd.md,
459 +        samples/water/dimer/water.md, src/UseTheForce/DUFF.cpp,
460 +        src/UseTheForce/doForces.F90,
461 +        src/UseTheForce/DarkSide/electrostatic.F90,
462 +        src/UseTheForce/DarkSide/electrostatic_interface.F90,
463 +        src/UseTheForce/DarkSide/sticky.F90: Modifications to tap.  Also
464 +        correcting changes to the previous merge that were not caught
465 +
466 + 2005-05-16 23:20  chuckv
467 +
468 +        * src/types/: DirectionalAtomType.cpp, DirectionalAtomType.hpp:
469 +        Fixed merge issues between Kyle and Chris so OOPSE will actually
470 +        build.
471 +
472 + 2005-05-16 22:46  kdaily
473 +
474 +        * src/io/: GayBerneAtomTypesSectionParser.cpp,
475 +        GayBerneAtomTypesSectionParser.hpp, Makefile: help
476 +
477 + 2005-05-16 21:08  kdaily
478 +
479 +        * forceFields/DUFF2.frc, src/UseTheForce/doForces.F90,
480 +        src/UseTheForce/DarkSide/gb.F90, src/io/Makefile,
481 +        src/types/DirectionalAtomType.cpp,
482 +        src/types/DirectionalAtomType.hpp: added gb
483 +
484 + 2005-05-13 15:36  chrisfen
485 +
486 +        * forceFields/DUFF2.frc: Better tap
487 +
488 + 2005-05-12 14:43  chrisfen
489 +
490 +        * forceFields/DUFF2.frc, samples/water/dimer/ssd.in,
491 +        samples/water/dimer/ssd.md, src/UseTheForce/DarkSide/sticky.F90,
492 +        src/applications/dump2Xyz/Dump2XYZ.cpp,
493 +        src/visitors/AtomVisitor.hpp: Couple of changes for TAP water.
494 +        Need to parametrize.
495 +
496 + 2005-05-11 18:15  chuckv
497 +
498 +        * src/: io/ShapeAtomTypesSectionParser.cpp,
499 +        math/RealSphericalHarmonic.cpp, utils/CaseConversion.hpp: Fixed
500 +        build issues under ifc7.
501 +
502 + 2005-05-09 17:07  chuckv
503 +
504 +        * src/applications/nanoRodBuilder/Geometry.hpp: More geometry
505 +        builder changes.
506 +
507 + 2005-05-05 10:06  chrisfen
508 +
509 +        * forceFields/DUFF2.frc, samples/water/ssde/water.md: Changed SHED
510 +        to TAP
511 +
512 + 2005-05-05 09:47  chrisfen
513 +
514 +        * forceFields/DUFF2.frc, samples/water/ssde/ssde.md,
515 +        samples/water/ssde/water.md, src/UseTheForce/DUFF.cpp,
516 +        src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/Makefile,
517 +        src/UseTheForce/DarkSide/atype.F90,
518 +        src/UseTheForce/DarkSide/atype_interface.F90,
519 +        src/UseTheForce/DarkSide/simulation.F90,
520 +        src/UseTheForce/DarkSide/sticky.F90, src/brains/SimInfo.cpp,
521 +        src/brains/fSimulation.h, src/io/Makefile,
522 +        src/io/StickyAtomTypesSectionParser.cpp,
523 +        src/io/StickyPowerAtomTypesSectionParser.cpp,
524 +        src/io/StickyPowerAtomTypesSectionParser.hpp,
525 +        src/types/AtomType.cpp, src/types/AtomType.hpp,
526 +        src/types/AtomTypeProperties.h, src/types/DirectionalAtomType.cpp,
527 +        src/types/DirectionalAtomType.hpp: OOPSE setup for TAP water.  It's
528 +        not parametrized, but OOPSE will now let me run it...
529 +
530 + 2005-05-03 17:55  chuckv
531 +
532 +        * src/applications/nanoRodBuilder/: Geometry.cpp, Geometry.hpp,
533 +        GeometryCreator.hpp, GeometryFactory.cpp, GeometryFactory.hpp:
534 +        Adding support for generic geometry to nanorodbuilder.
535 +
536 + 2005-05-03 12:55  chuckv
537 +
538 +        * src/applications/nanoRodBuilder/: GeometryBuilder.cpp,
539 +        nanorodBuilder.cpp, nanorodBuilder.ggo, nanorodBuilderCmd.c,
540 +        nanorodBuilderCmd.h: More changes to nanoRodBuilder....
541 +
542 + 2005-04-29 14:16  gezelter
543 +
544 +        * make/Makefile.in: [no log message]
545 +
546 + 2005-04-29 11:26  chrisfen
547 +
548 +        * forceFields/DUFF2.frc, samples/water/spce/water.md,
549 +        samples/water/ssd/water.md, samples/water/ssd-ion/ssdCl.md,
550 +        samples/water/ssd-ion/water.md, samples/water/ssde/water.md,
551 +        samples/water/ssdrf/water.md, samples/water/tip3p_ice/water.md,
552 +        samples/water/tip4p/water.md: Added TIP4P-Ew
553 +
554 + 2005-04-27 19:24  chuckv
555 +
556 +        * src/applications/nanoRodBuilder/: GeometryBuilder.cpp,
557 +        GeometryBuilder.hpp, nanorodBuilder.cpp, nanorodBuilder.ggo,
558 +        nanorodBuilderCmd.c, nanorodBuilderCmd.h: Fixed issues with
559 +        nanoRodBuilder....
560 +
561 + 2005-04-27 15:13  chrisfen
562 +
563 +        * samples/shape/Shapes.frc, samples/shape/linear.shape,
564 +        src/UseTheForce/DarkSide/atype.F90,
565 +        src/UseTheForce/DarkSide/shapes.F90,
566 +        src/UseTheForce/DarkSide/shapes_interface.F90,
567 +        src/types/AtomType.cpp, src/types/ShapeAtomType.cpp: Got rid of
568 +        write statements and am closer to a working shapes
569 +
570 + 2005-04-22 16:57  chuckv
571 +
572 +        * src/utils/Predicate.hpp: Fixed gcc4 bug...
573 +
574 + 2005-04-22 16:52  tim
575 +
576 +        * src/utils/: CaseConversion.hpp, Predicate.hpp, Trim.cpp,
577 +        Trim.hpp: adding CharClassificationFunctor to fix the locale
578 +        problem  of c++
579 +
580 + 2005-04-21 09:12  chrisfen
581 +
582 +        * samples/shape/Shapes.frc, samples/shape/linear.in,
583 +        samples/shape/linear.md, src/UseTheForce/ForceField.hpp,
584 +        src/UseTheForce/ForceFieldFactory.hpp, src/UseTheForce/Makefile,
585 +        src/UseTheForce/SHAPES_FF.cpp, src/UseTheForce/SHAPES_FF.hpp,
586 +        src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/atype.F90,
587 +        src/UseTheForce/DarkSide/shapes.F90,
588 +        src/UseTheForce/DarkSide/shapes_interface.F90,
589 +        src/UseTheForce/DarkSide/shapes_interface.h,
590 +        src/brains/Register.cpp, src/brains/SimCreator.cpp,
591 +        src/io/Makefile, src/io/SectionParser.cpp,
592 +        src/io/SectionParser.hpp, src/io/SectionParserManager.cpp,
593 +        src/io/ShapeAtomTypesSectionParser.cpp,
594 +        src/io/ShapeAtomTypesSectionParser.hpp, src/math/Makefile,
595 +        src/types/AtomType.cpp, src/types/ShapeAtomType.cpp,
596 +        src/types/ShapeAtomType.hpp: Shapes is limping along with a array
597 +        bounds overwrite (I think...). At least the parser loads the
598 +        forcefield fine...
599 +
600 + 2005-04-18 10:44  chrisfen
601 +
602 +        * src/UseTheForce/Shapes_FF.cpp: axed because file causes havoc on
603 +        Mac (capitalization confusion of filenames)
604 +
605 + 2005-04-17 22:50  chrisfen
606 +
607 +        * src/: UseTheForce/SHAPES_FF.cpp, UseTheForce/SHAPES_FF.hpp,
608 +        UseTheForce/Shapes_FF.cpp,
609 +        io/DirectionalAtomTypesSectionParser.cpp,
610 +        io/ShapeAtomTypesSectionParser.cpp,
611 +        io/ShapeAtomTypesSectionParser.hpp: Working on the shapes parser...
612 +
613 + 2005-04-15 17:43  gezelter
614 +
615 +        * README: gmake in case people forget
616 +
617 + 2005-04-15 17:40  gezelter
618 +
619 +        * src/applications/oopse/oopse.cpp: fixed the spacing on the
620 +        banner.  Vanity.
621 +
622 + 2005-04-15 17:22  gezelter
623 +
624 +        * src/: config.h.in, applications/oopse/oopse.cpp: Version string
625 +        in banner (and version numbers in config.h)
626 +
627 + 2005-04-15 17:22  gezelter
628 +
629 +        * ChangeLog, LICENSE, README: Documentation changes
630 +
631   2005-04-15 17:03  gezelter
632  
633          * src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp,
# Line 5454 | Line 6084
6084  
6085   2004-09-29 12:56  gezelter
6086  
6087 <        * make/: Make.conf.in, Makefile.in: Working on make stuff
6087 >        * make/: Make.conf.in, Makefile.in, _files/style.css: Working on
6088 >        make stuff
6089  
6090   2004-09-29 12:46  tim
6091  
# Line 5720 | Line 6351
6351          src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp,
6352          src/visitors/RigidBodyVisitor.cpp,
6353          src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp,
6354 <        src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in,
6354 >        src/visitors/ZconsVisitor.hpp, make/Makefile,
6355 >        make/_files/style.css, samples/Makefile.in,
6356          samples/metals/Au-Core-Ag-Shell_Nanoparticle.in,
6357          samples/metals/Au-Core-Ag-Shell_Nanoparticle.md,
6358          samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md,
# Line 5895 | Line 6527
6527          src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp,
6528          src/visitors/RigidBodyVisitor.cpp,
6529          src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp,
6530 <        src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in,
6530 >        src/visitors/ZconsVisitor.hpp, make/Makefile,
6531 >        make/_files/style.css, samples/Makefile.in,
6532          samples/metals/Au-Core-Ag-Shell_Nanoparticle.in,
6533          samples/metals/Au-Core-Ag-Shell_Nanoparticle.md,
6534          samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md,

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