1 |
+ |
2005-09-16 18:04 chuckv |
2 |
+ |
|
3 |
+ |
* src/io/: Globals.cpp, Globals.hpp: Added keywords for compressed |
4 |
+ |
dump files. |
5 |
+ |
|
6 |
+ |
2005-09-16 16:07 chrisfen |
7 |
+ |
|
8 |
+ |
* src/: UseTheForce/doForces_interface.F90, |
9 |
+ |
UseTheForce/doForces_interface.h, brains/SimInfo.cpp: xlf found a |
10 |
+ |
bug that ifc missed... |
11 |
+ |
|
12 |
+ |
2005-09-16 15:36 chrisfen |
13 |
+ |
|
14 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90: |
15 |
+ |
fixing some summation method issues |
16 |
+ |
|
17 |
+ |
2005-09-16 14:35 chrisfen |
18 |
+ |
|
19 |
+ |
* src/brains/SimInfo.cpp: fixed a capitalization error |
20 |
+ |
|
21 |
+ |
2005-09-16 14:34 chrisfen |
22 |
+ |
|
23 |
+ |
* src/UseTheForce/: fElectrostaticSummationMethod.h, |
24 |
+ |
DarkSide/fElectrostaticSummationMethod.h: moved a header file |
25 |
+ |
around |
26 |
+ |
|
27 |
+ |
2005-09-16 14:00 chrisfen |
28 |
+ |
|
29 |
+ |
* src/: UseTheForce/DarkSide/electrostatic_interface.F90, |
30 |
+ |
brains/SimInfo.cpp, brains/SimInfo.hpp: it builds now, but there |
31 |
+ |
are known issues - particularly with reaction field... |
32 |
+ |
|
33 |
+ |
2005-09-16 11:07 chrisfen |
34 |
+ |
|
35 |
+ |
* src/: UseTheForce/DarkSide/electrostatic.F90, brains/SimInfo.cpp, |
36 |
+ |
io/Globals.cpp, io/Globals.hpp: some fixes but even more breaking |
37 |
+ |
(cutting out the old way to do reaction field) |
38 |
+ |
|
39 |
+ |
2005-09-15 17:05 gezelter |
40 |
+ |
|
41 |
+ |
* src/UseTheForce/: doForces.F90, fCoulombicCorrection.h, |
42 |
+ |
fElectrostaticSummationMethod.h, DarkSide/electrostatic.F90, |
43 |
+ |
DarkSide/electrostatic_interface.F90, |
44 |
+ |
DarkSide/electrostatic_interface.h: Working on adding WOLF |
45 |
+ |
|
46 |
+ |
2005-09-15 14:17 tim |
47 |
+ |
|
48 |
+ |
* src/io/DumpReader.cpp: Fix a bug in DumpReader in case readFrame |
49 |
+ |
is called without calling getNFrames |
50 |
+ |
|
51 |
+ |
2005-09-15 08:47 chrisfen |
52 |
+ |
|
53 |
+ |
* src/UseTheForce/fCoulombicCorrection.h: forgot to add a header |
54 |
+ |
|
55 |
+ |
2005-09-14 21:48 chuckv |
56 |
+ |
|
57 |
+ |
* src/UseTheForce/doForces.F90: Fixed bug where gtypeMaxCutoff was |
58 |
+ |
not initialized after creation. When maxval(gtypeMaxCutoff) was |
59 |
+ |
called, the largest random garbage value was returned from the |
60 |
+ |
array. |
61 |
+ |
|
62 |
+ |
2005-09-14 19:14 chrisfen |
63 |
+ |
|
64 |
+ |
* src/: brains/SimInfo.cpp, brains/SimInfo.hpp, io/Globals.cpp, |
65 |
+ |
io/Globals.hpp: changes to include the coulombicCorrection selector |
66 |
+ |
|
67 |
+ |
2005-09-14 19:13 chrisfen |
68 |
+ |
|
69 |
+ |
* src/UseTheForce/DarkSide/: Makefile, electrostatic.F90, |
70 |
+ |
reactionField.F90: added in the undamped wolf, in the process of |
71 |
+ |
doing the damped wolf |
72 |
+ |
|
73 |
+ |
2005-09-14 19:13 chrisfen |
74 |
+ |
|
75 |
+ |
* src/UseTheForce/: doForces.F90, doForces_interface.F90, |
76 |
+ |
doForces_interface.h, notifyCutoffs.F90: some changes to activate |
77 |
+ |
the coulombicCorrection selector |
78 |
+ |
|
79 |
+ |
2005-09-14 19:11 chrisfen |
80 |
+ |
|
81 |
+ |
* samples/water/dimer/: cl.in, cl.md, water.md: just some testing |
82 |
+ |
|
83 |
+ |
2005-09-14 19:11 chrisfen |
84 |
+ |
|
85 |
+ |
* samples/argon/: 500.in, 500.md: Equilibrated the sample |
86 |
+ |
|
87 |
+ |
2005-09-14 19:10 chrisfen |
88 |
+ |
|
89 |
+ |
* forceFields/DUFF2.frc: re-added Cl- and Na+ |
90 |
+ |
|
91 |
+ |
2005-09-14 15:31 chuckv |
92 |
+ |
|
93 |
+ |
* src/UseTheForce/DarkSide/eam.F90: EAM now uses eamlist to lookup |
94 |
+ |
eamAtypes instead of assuming a 1-1 correspondence to atypes. |
95 |
+ |
|
96 |
+ |
2005-09-14 15:28 gezelter |
97 |
+ |
|
98 |
+ |
* src/UseTheForce/doForces.F90: fix to put back calculation of r in |
99 |
+ |
do_prepair |
100 |
+ |
|
101 |
+ |
2005-09-14 14:02 gezelter |
102 |
+ |
|
103 |
+ |
* src/UseTheForce/DarkSide/LJ.F90: fixed a bug in the |
104 |
+ |
createMixingMap routine. It should now set doShift correctly |
105 |
+ |
|
106 |
+ |
2005-09-07 17:44 chuckv |
107 |
+ |
|
108 |
+ |
* src/UseTheForce/doForces.F90: Added nGroupsInRow for mpi build. |
109 |
+ |
|
110 |
+ |
2005-09-07 17:23 chuckv |
111 |
+ |
|
112 |
+ |
* src/UseTheForce/DarkSide/simParallel.F90: Added access to mpi |
113 |
+ |
logical variables |
114 |
+ |
|
115 |
+ |
2005-09-07 17:08 gezelter |
116 |
+ |
|
117 |
+ |
* src/UseTheForce/doForces.F90: bugfix on the grouptype finding |
118 |
+ |
algorithm |
119 |
+ |
|
120 |
+ |
2005-09-07 15:46 gezelter |
121 |
+ |
|
122 |
+ |
* src/: UseTheForce/doForces.F90, |
123 |
+ |
UseTheForce/doForces_interface.F90, UseTheForce/notifyCutoffs.F90, |
124 |
+ |
UseTheForce/notifyCutoffs_interface.F90, |
125 |
+ |
UseTheForce/notifyCutoffs_interface.h, brains/SimInfo.cpp, |
126 |
+ |
io/Globals.cpp, io/Globals.hpp: adding c-side interface to change |
127 |
+ |
cutoff Policy |
128 |
+ |
|
129 |
+ |
2005-09-07 14:18 gezelter |
130 |
+ |
|
131 |
+ |
* src/UseTheForce/doForces.F90: Some bug hunting |
132 |
+ |
|
133 |
+ |
2005-09-07 14:18 gezelter |
134 |
+ |
|
135 |
+ |
* samples/argon/argonNVT.md: Just a longer test |
136 |
+ |
|
137 |
+ |
2005-09-06 12:32 chuckv |
138 |
+ |
|
139 |
+ |
* src/UseTheForce/doForces.F90: Added allocation for gtypeCutoffmap |
140 |
+ |
etc.. |
141 |
+ |
|
142 |
+ |
2005-09-01 17:56 gezelter |
143 |
+ |
|
144 |
+ |
* src/UseTheForce/doForces.F90: initialized atomTypeMaxCutoff(i) to |
145 |
+ |
zero |
146 |
+ |
|
147 |
+ |
2005-09-01 15:17 gezelter |
148 |
+ |
|
149 |
+ |
* src/UseTheForce/: doForces.F90, doForces_interface.F90: wrote |
150 |
+ |
createGtypeCutoffMap |
151 |
+ |
|
152 |
+ |
2005-08-30 13:23 chrisfen |
153 |
+ |
|
154 |
+ |
* src/: UseTheForce/doForces.F90, |
155 |
+ |
UseTheForce/doForces_interface.F90, |
156 |
+ |
UseTheForce/doForces_interface.h, |
157 |
+ |
UseTheForce/DarkSide/electrostatic.F90, |
158 |
+ |
UseTheForce/DarkSide/gb.F90, brains/SimInfo.cpp, |
159 |
+ |
brains/fSimulation.h, io/Globals.cpp, io/Globals.hpp: made some |
160 |
+ |
changes for implementing the wolf potential |
161 |
+ |
|
162 |
+ |
2005-08-26 17:39 chrisfen |
163 |
+ |
|
164 |
+ |
* src/UseTheForce/DarkSide/eam.F90: updated getEAMCut |
165 |
+ |
|
166 |
+ |
2005-08-26 16:30 chrisfen |
167 |
+ |
|
168 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/eam.F90, |
169 |
+ |
DarkSide/gb.F90, DarkSide/shapes.F90, DarkSide/sticky.F90: added |
170 |
+ |
some probably nonfunctional get*cut routines |
171 |
+ |
|
172 |
+ |
2005-08-26 15:34 chuckv |
173 |
+ |
|
174 |
+ |
* src/UseTheForce/DarkSide/eam.F90: Added eamType map to atid map. |
175 |
+ |
|
176 |
+ |
2005-08-26 11:36 gezelter |
177 |
+ |
|
178 |
+ |
* src/UseTheForce/doForces.F90: fixing some of the problems in the |
179 |
+ |
interactionHash and gtypeCutoff routines |
180 |
+ |
|
181 |
+ |
2005-08-17 10:26 gezelter |
182 |
+ |
|
183 |
+ |
* src/UseTheForce/: doForces.F90, fCutoffPolicy.h, |
184 |
+ |
DarkSide/simulation.F90: added fCutoffPolicy.h |
185 |
+ |
|
186 |
+ |
2005-08-11 16:04 gezelter |
187 |
+ |
|
188 |
+ |
* src/UseTheForce/: doForces.F90, notifyCutoffs.F90: breakage in |
189 |
+ |
progress |
190 |
+ |
|
191 |
+ |
2005-08-10 14:17 gezelter |
192 |
+ |
|
193 |
+ |
* src/primitives/StuntDouble.hpp: putting spaceballs back where |
194 |
+ |
they belong |
195 |
+ |
|
196 |
+ |
2005-08-09 17:33 gezelter |
197 |
+ |
|
198 |
+ |
* src/UseTheForce/DarkSide/LJ.F90: Complete rewrite of Lennard |
199 |
+ |
Jones module |
200 |
+ |
|
201 |
+ |
2005-08-09 17:33 gezelter |
202 |
+ |
|
203 |
+ |
* src/UseTheForce/doForces.F90: Breaky Breaky BREAKY breaky breaky |
204 |
+ |
|
205 |
+ |
2005-08-09 14:40 chuckv |
206 |
+ |
|
207 |
+ |
* src/UseTheForce/doForces.F90: In process of re-write for group |
208 |
+ |
based cutoff.... |
209 |
+ |
|
210 |
+ |
2005-07-29 14:38 gezelter |
211 |
+ |
|
212 |
+ |
* src/UseTheForce/doForces.F90: fixes in progress |
213 |
+ |
|
214 |
+ |
2005-07-29 12:34 tim |
215 |
+ |
|
216 |
+ |
* src/UseTheForce/doForces.F90: fix a bug which does not update |
217 |
+ |
me_i and me_j correctly |
218 |
+ |
|
219 |
+ |
2005-07-28 17:12 chuckv |
220 |
+ |
|
221 |
+ |
* src/UseTheForce/: doForces.F90, notifyCutoffs.F90: Changed |
222 |
+ |
cutoffs... Segfaults nicely now... |
223 |
+ |
|
224 |
+ |
2005-07-20 12:04 gezelter |
225 |
+ |
|
226 |
+ |
* configure, ac-tools/aclocal.m4: fixed ACX_MPI to ignore some text |
227 |
+ |
error messages from pathscale compiler |
228 |
+ |
|
229 |
+ |
2005-07-13 11:48 tim |
230 |
+ |
|
231 |
+ |
* src/applications/staticProps/DensityPlot.cpp: std::bind2nd is in |
232 |
+ |
<functional> |
233 |
+ |
|
234 |
+ |
2005-07-13 10:54 tim |
235 |
+ |
|
236 |
+ |
* src/: UseTheForce/fSwitchingFunction.h, |
237 |
+ |
UseTheForce/mpiComponentPlan.h, |
238 |
+ |
UseTheForce/DarkSide/fInteractionMap.h, brains/fSimulation.h, |
239 |
+ |
io/BASS_interface.h, io/BASS_parse.c, io/BASS_parse.h, |
240 |
+ |
io/BASSlex.l, io/BASSyacc.y, io/interface.c, io/make_nodes.c, |
241 |
+ |
io/mpiBASS.c, io/mpiBASS.h, io/node_list.h, io/parse_tree.c, |
242 |
+ |
io/parse_tree.h, math/MatVec3.c, utils/residentMem.c, |
243 |
+ |
utils/simError.c, utils/simError.h: replace c++ style comment in c |
244 |
+ |
files |
245 |
+ |
|
246 |
+ |
2005-07-03 15:53 chuckv |
247 |
+ |
|
248 |
+ |
* src/: UseTheForce/doForces.F90, UseTheForce/notifyCutoffs.F90, |
249 |
+ |
UseTheForce/DarkSide/simulation.F90, utils/oopseMPI.F90: Added |
250 |
+ |
subroutine to set cuttoff for Interaction map and function in |
251 |
+ |
simulation.F90 to determine if a particular atype is present in a |
252 |
+ |
simulation. |
253 |
+ |
|
254 |
+ |
2005-06-28 08:58 gezelter |
255 |
+ |
|
256 |
+ |
* src/UseTheForce/doForces.F90: [no log message] |
257 |
+ |
|
258 |
+ |
2005-06-27 17:21 chuckv |
259 |
+ |
|
260 |
+ |
* src/UseTheForce/doForces.F90: More breaking and destruction of |
261 |
+ |
force code. Does not build at this point... |
262 |
+ |
|
263 |
+ |
2005-06-27 16:01 gezelter |
264 |
+ |
|
265 |
+ |
* src/: UseTheForce/doForces.F90, UseTheForce/DarkSide/atype.F90, |
266 |
+ |
UseTheForce/DarkSide/fInteractionMap.h, |
267 |
+ |
UseTheForce/DarkSide/interactions.F90, utils/definitions.F90: |
268 |
+ |
Breaky breaky! |
269 |
+ |
|
270 |
+ |
2005-06-20 11:03 gezelter |
271 |
+ |
|
272 |
+ |
* samples/water/ssd/ssd.md, |
273 |
+ |
src/applications/staticProps/DensityPlot.cpp: fixed a bug and ran a |
274 |
+ |
simulation |
275 |
+ |
|
276 |
+ |
2005-06-13 13:25 tim |
277 |
+ |
|
278 |
+ |
* src/: applications/staticProps/DensityPlot.cpp, |
279 |
+ |
applications/staticProps/DensityPlot.hpp, |
280 |
+ |
applications/staticProps/SCDOrderParameter.cpp, |
281 |
+ |
applications/staticProps/StaticProps.cpp, |
282 |
+ |
io/AtomTypesSectionParser.cpp: working version of DensityPlot |
283 |
+ |
|
284 |
+ |
2005-05-31 17:31 chuckv |
285 |
+ |
|
286 |
+ |
* src/: brains/SimInfo.cpp, integrators/Velocitizer.cpp: Changes to |
287 |
+ |
remove angular momentum. |
288 |
+ |
|
289 |
+ |
2005-05-31 12:34 chuckv |
290 |
+ |
|
291 |
+ |
* src/applications/nanoRodBuilder/nanorodBuilder.cpp: Fixed bug in |
292 |
+ |
typo in nanorodBuilder. |
293 |
+ |
|
294 |
+ |
2005-05-30 09:01 chuckv |
295 |
+ |
|
296 |
+ |
* src/: applications/nanoRodBuilder/nanorodBuilder.cpp, |
297 |
+ |
brains/SimInfo.cpp, brains/SimInfo.hpp, brains/Stats.cpp, |
298 |
+ |
brains/Stats.hpp, integrators/Velocitizer.cpp, |
299 |
+ |
integrators/Velocitizer.hpp: Added method to remove system angular |
300 |
+ |
momentum to velocitizer and added method to calculate system |
301 |
+ |
angular momentum to siminfo. |
302 |
+ |
|
303 |
+ |
2005-05-29 16:16 chrisfen |
304 |
+ |
|
305 |
+ |
* src/UseTheForce/DarkSide/: electrostatic.F90, sticky.F90: Removed |
306 |
+ |
balance from the Darkside (files) |
307 |
+ |
|
308 |
+ |
2005-05-29 16:15 chrisfen |
309 |
+ |
|
310 |
+ |
* src/UseTheForce/doForces.F90: Removed balance from doForces |
311 |
+ |
|
312 |
+ |
2005-05-29 16:15 chrisfen |
313 |
+ |
|
314 |
+ |
* samples/water/tap/: tap.in, tap.md: Updated tap sample |
315 |
+ |
|
316 |
+ |
2005-05-29 16:15 chrisfen |
317 |
+ |
|
318 |
+ |
* samples/water/dimer/: Makefile, tap.in, tap.md: Included a tap |
319 |
+ |
dimer for testing purposes |
320 |
+ |
|
321 |
+ |
2005-05-29 16:14 chrisfen |
322 |
+ |
|
323 |
+ |
* forceFields/DUFF2.frc: Re-entered the TIP4P-Ew water model. It |
324 |
+ |
was apparently wiped earlier this month... |
325 |
+ |
|
326 |
+ |
2005-05-29 16:13 chrisfen |
327 |
+ |
|
328 |
+ |
* ChangeLog: ran make cvslog |
329 |
+ |
|
330 |
+ |
2005-05-28 19:16 tim |
331 |
+ |
|
332 |
+ |
* src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding |
333 |
+ |
AtomNameVisitor |
334 |
+ |
|
335 |
+ |
2005-05-28 19:09 tim |
336 |
+ |
|
337 |
+ |
* src/integrators/Integrator.cpp: dding resetIntegrator |
338 |
+ |
|
339 |
+ |
2005-05-28 19:06 tim |
340 |
+ |
|
341 |
+ |
* src/integrators/: Integrator.cpp, Integrator.hpp, NPT.cpp, |
342 |
+ |
NPT.hpp, NPTi.cpp, NPTi.hpp, NVT.cpp, NVT.hpp, |
343 |
+ |
VelocityVerletIntegrator.cpp, VelocityVerletIntegrator.hpp: adding |
344 |
+ |
resetIntegrator |
345 |
+ |
|
346 |
+ |
2005-05-27 16:11 tim |
347 |
+ |
|
348 |
+ |
* src/applications/staticProps/: DensityPlot.cpp, DensityPlot.hpp, |
349 |
+ |
Makefile, P2OrderParameter.cpp, SCDOrderParameter.cpp, |
350 |
+ |
SCDOrderParameter.hpp, StaticProps.cpp, StaticProps.ggo, |
351 |
+ |
StaticPropsCmd.c, StaticPropsCmd.h: adding DensityPlot into |
352 |
+ |
StaticProps |
353 |
+ |
|
354 |
+ |
2005-05-26 23:41 tim |
355 |
+ |
|
356 |
+ |
* src/: applications/staticProps/Makefile, |
357 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
358 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
359 |
+ |
applications/staticProps/StaticProps.cpp, |
360 |
+ |
applications/staticProps/StaticProps.ggo, |
361 |
+ |
applications/staticProps/StaticPropsCmd.c, |
362 |
+ |
applications/staticProps/StaticPropsCmd.h, utils/StringUtils.cpp, |
363 |
+ |
utils/StringUtils.hpp: adding SCDOrderParameter into StaticProps |
364 |
+ |
|
365 |
+ |
2005-05-26 17:45 tim |
366 |
+ |
|
367 |
+ |
* src/: applications/dump2Xyz/Dump2XYZ.cpp, |
368 |
+ |
applications/dump2Xyz/Dump2XYZCmd.c, |
369 |
+ |
applications/dump2Xyz/Dump2XYZCmd.h, |
370 |
+ |
applications/staticProps/Makefile, |
371 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
372 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
373 |
+ |
applications/staticProps/RadialDistrFunc.cpp, |
374 |
+ |
applications/staticProps/RadialDistrFunc.hpp, |
375 |
+ |
applications/staticProps/StaticAnalyser.hpp, |
376 |
+ |
applications/staticProps/StaticProps.cpp, |
377 |
+ |
applications/staticProps/StaticProps.ggo, |
378 |
+ |
applications/staticProps/StaticPropsCmd.c, |
379 |
+ |
applications/staticProps/StaticPropsCmd.h, visitors/Makefile, |
380 |
+ |
visitors/OtherVisitor.cpp, visitors/OtherVisitor.hpp: adding |
381 |
+ |
AtomNameVisitor to convert atom name to its base name; |
382 |
+ |
wrappingvisitor now wrap back to the center of the mass; adding |
383 |
+ |
P2OrderParameter into StaticProps |
384 |
+ |
|
385 |
+ |
2005-05-22 16:36 chuckv |
386 |
+ |
|
387 |
+ |
* samples/metals/nanorod/Au_nanoparticle_FCC.md, |
388 |
+ |
src/applications/nanoRodBuilder/Geometry.cpp, |
389 |
+ |
src/applications/nanoRodBuilder/GeometryBuilder.cpp, |
390 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.cpp, |
391 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.hpp, |
392 |
+ |
src/applications/nanoRodBuilder/nanorodBuilder.cpp, |
393 |
+ |
src/integrators/VelocityVerletIntegrator.cpp: Fix to print pressure |
394 |
+ |
tensor. |
395 |
+ |
|
396 |
+ |
2005-05-22 16:05 tim |
397 |
+ |
|
398 |
+ |
* src/: brains/Stats.cpp, brains/Stats.hpp, brains/Thermo.cpp, |
399 |
+ |
integrators/VelocityVerletIntegrator.cpp, io/Globals.cpp, |
400 |
+ |
io/Globals.hpp, io/SectionParserManager.cpp: adding keyword |
401 |
+ |
printPressureTensor |
402 |
+ |
|
403 |
+ |
2005-05-20 14:27 tim |
404 |
+ |
|
405 |
+ |
* src/integrators/NPrT.cpp: NPrT in progress |
406 |
+ |
|
407 |
+ |
2005-05-20 11:01 tim |
408 |
+ |
|
409 |
+ |
* src/: integrators/NPrT.cpp, io/Globals.cpp, |
410 |
+ |
utils/OOPSEConstant.hpp: NPrT in progress |
411 |
+ |
|
412 |
+ |
2005-05-19 16:31 tim |
413 |
+ |
|
414 |
+ |
* src/: brains/Thermo.cpp, brains/Thermo.hpp, integrators/NPAT.cpp, |
415 |
+ |
integrators/NPrT.cpp, integrators/NPrT.hpp, io/Globals.cpp, |
416 |
+ |
io/Globals.hpp: NPAT is working |
417 |
+ |
|
418 |
+ |
2005-05-19 10:49 tim |
419 |
+ |
|
420 |
+ |
* src/: UseTheForce/DarkSide/LJ.F90, integrators/Makefile, |
421 |
+ |
integrators/NPrT.cpp, io/Globals.cpp: fix bug in NPAT and NPrT |
422 |
+ |
|
423 |
+ |
2005-05-18 23:28 tim |
424 |
+ |
|
425 |
+ |
* src/: brains/Register.cpp, integrators/NPAT.cpp, |
426 |
+ |
integrators/NPAT.hpp, integrators/NPrT.cpp, integrators/NPrT.hpp, |
427 |
+ |
io/Globals.cpp, io/Globals.hpp: adding NPAT and NPrT integrators |
428 |
+ |
|
429 |
+ |
2005-05-18 14:06 chrisfen |
430 |
+ |
|
431 |
+ |
* forceFields/DUFF2.frc, src/UseTheForce/DarkSide/sticky.F90: just |
432 |
+ |
some tap changes |
433 |
+ |
|
434 |
+ |
2005-05-18 13:31 chrisfen |
435 |
+ |
|
436 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90, |
437 |
+ |
DarkSide/sticky.F90: Modifications to temper the dipolar strength |
438 |
+ |
in the first solvation shell for tap |
439 |
+ |
|
440 |
+ |
2005-05-18 07:35 chrisfen |
441 |
+ |
|
442 |
+ |
* samples/water/tap/: tap.in, tap.md, water.md: added a tap example |
443 |
+ |
for testing purposes |
444 |
+ |
|
445 |
+ |
2005-05-17 17:35 chrisfen |
446 |
+ |
|
447 |
+ |
* ChangeLog, forceFields/DUFF2.frc, samples/water/dimer/ssd.md, |
448 |
+ |
samples/water/dimer/water.md, src/UseTheForce/DUFF.cpp, |
449 |
+ |
src/UseTheForce/doForces.F90, |
450 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
451 |
+ |
src/UseTheForce/DarkSide/electrostatic_interface.F90, |
452 |
+ |
src/UseTheForce/DarkSide/sticky.F90: Modifications to tap. Also |
453 |
+ |
correcting changes to the previous merge that were not caught |
454 |
+ |
|
455 |
+ |
2005-05-16 23:20 chuckv |
456 |
+ |
|
457 |
+ |
* src/types/: DirectionalAtomType.cpp, DirectionalAtomType.hpp: |
458 |
+ |
Fixed merge issues between Kyle and Chris so OOPSE will actually |
459 |
+ |
build. |
460 |
+ |
|
461 |
+ |
2005-05-16 22:46 kdaily |
462 |
+ |
|
463 |
+ |
* src/io/: GayBerneAtomTypesSectionParser.cpp, |
464 |
+ |
GayBerneAtomTypesSectionParser.hpp, Makefile: help |
465 |
+ |
|
466 |
+ |
2005-05-16 21:08 kdaily |
467 |
+ |
|
468 |
+ |
* forceFields/DUFF2.frc, src/UseTheForce/doForces.F90, |
469 |
+ |
src/UseTheForce/DarkSide/gb.F90, src/io/Makefile, |
470 |
+ |
src/types/DirectionalAtomType.cpp, |
471 |
+ |
src/types/DirectionalAtomType.hpp: added gb |
472 |
+ |
|
473 |
+ |
2005-05-13 15:36 chrisfen |
474 |
+ |
|
475 |
+ |
* forceFields/DUFF2.frc: Better tap |
476 |
+ |
|
477 |
+ |
2005-05-12 14:43 chrisfen |
478 |
+ |
|
479 |
+ |
* forceFields/DUFF2.frc, samples/water/dimer/ssd.in, |
480 |
+ |
samples/water/dimer/ssd.md, src/UseTheForce/DarkSide/sticky.F90, |
481 |
+ |
src/applications/dump2Xyz/Dump2XYZ.cpp, |
482 |
+ |
src/visitors/AtomVisitor.hpp: Couple of changes for TAP water. |
483 |
+ |
Need to parametrize. |
484 |
+ |
|
485 |
+ |
2005-05-11 18:15 chuckv |
486 |
+ |
|
487 |
+ |
* src/: io/ShapeAtomTypesSectionParser.cpp, |
488 |
+ |
math/RealSphericalHarmonic.cpp, utils/CaseConversion.hpp: Fixed |
489 |
+ |
build issues under ifc7. |
490 |
+ |
|
491 |
+ |
2005-05-09 17:07 chuckv |
492 |
+ |
|
493 |
+ |
* src/applications/nanoRodBuilder/Geometry.hpp: More geometry |
494 |
+ |
builder changes. |
495 |
+ |
|
496 |
+ |
2005-05-05 10:06 chrisfen |
497 |
+ |
|
498 |
+ |
* forceFields/DUFF2.frc, samples/water/ssde/water.md: Changed SHED |
499 |
+ |
to TAP |
500 |
+ |
|
501 |
+ |
2005-05-05 09:47 chrisfen |
502 |
+ |
|
503 |
+ |
* forceFields/DUFF2.frc, samples/water/ssde/ssde.md, |
504 |
+ |
samples/water/ssde/water.md, src/UseTheForce/DUFF.cpp, |
505 |
+ |
src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/Makefile, |
506 |
+ |
src/UseTheForce/DarkSide/atype.F90, |
507 |
+ |
src/UseTheForce/DarkSide/atype_interface.F90, |
508 |
+ |
src/UseTheForce/DarkSide/simulation.F90, |
509 |
+ |
src/UseTheForce/DarkSide/sticky.F90, src/brains/SimInfo.cpp, |
510 |
+ |
src/brains/fSimulation.h, src/io/Makefile, |
511 |
+ |
src/io/StickyAtomTypesSectionParser.cpp, |
512 |
+ |
src/io/StickyPowerAtomTypesSectionParser.cpp, |
513 |
+ |
src/io/StickyPowerAtomTypesSectionParser.hpp, |
514 |
+ |
src/types/AtomType.cpp, src/types/AtomType.hpp, |
515 |
+ |
src/types/AtomTypeProperties.h, src/types/DirectionalAtomType.cpp, |
516 |
+ |
src/types/DirectionalAtomType.hpp: OOPSE setup for TAP water. It's |
517 |
+ |
not parametrized, but OOPSE will now let me run it... |
518 |
+ |
|
519 |
+ |
2005-05-03 17:55 chuckv |
520 |
+ |
|
521 |
+ |
* src/applications/nanoRodBuilder/: Geometry.cpp, Geometry.hpp, |
522 |
+ |
GeometryCreator.hpp, GeometryFactory.cpp, GeometryFactory.hpp: |
523 |
+ |
Adding support for generic geometry to nanorodbuilder. |
524 |
+ |
|
525 |
+ |
2005-05-03 12:55 chuckv |
526 |
+ |
|
527 |
+ |
* src/applications/nanoRodBuilder/: GeometryBuilder.cpp, |
528 |
+ |
nanorodBuilder.cpp, nanorodBuilder.ggo, nanorodBuilderCmd.c, |
529 |
+ |
nanorodBuilderCmd.h: More changes to nanoRodBuilder.... |
530 |
+ |
|
531 |
+ |
2005-04-29 14:16 gezelter |
532 |
+ |
|
533 |
+ |
* make/Makefile.in: [no log message] |
534 |
+ |
|
535 |
+ |
2005-04-29 11:26 chrisfen |
536 |
+ |
|
537 |
+ |
* forceFields/DUFF2.frc, samples/water/spce/water.md, |
538 |
+ |
samples/water/ssd/water.md, samples/water/ssd-ion/ssdCl.md, |
539 |
+ |
samples/water/ssd-ion/water.md, samples/water/ssde/water.md, |
540 |
+ |
samples/water/ssdrf/water.md, samples/water/tip3p_ice/water.md, |
541 |
+ |
samples/water/tip4p/water.md: Added TIP4P-Ew |
542 |
+ |
|
543 |
+ |
2005-04-27 19:24 chuckv |
544 |
+ |
|
545 |
+ |
* src/applications/nanoRodBuilder/: GeometryBuilder.cpp, |
546 |
+ |
GeometryBuilder.hpp, nanorodBuilder.cpp, nanorodBuilder.ggo, |
547 |
+ |
nanorodBuilderCmd.c, nanorodBuilderCmd.h: Fixed issues with |
548 |
+ |
nanoRodBuilder.... |
549 |
+ |
|
550 |
+ |
2005-04-27 15:13 chrisfen |
551 |
+ |
|
552 |
+ |
* samples/shape/Shapes.frc, samples/shape/linear.shape, |
553 |
+ |
src/UseTheForce/DarkSide/atype.F90, |
554 |
+ |
src/UseTheForce/DarkSide/shapes.F90, |
555 |
+ |
src/UseTheForce/DarkSide/shapes_interface.F90, |
556 |
+ |
src/types/AtomType.cpp, src/types/ShapeAtomType.cpp: Got rid of |
557 |
+ |
write statements and am closer to a working shapes |
558 |
+ |
|
559 |
+ |
2005-04-22 16:57 chuckv |
560 |
+ |
|
561 |
+ |
* src/utils/Predicate.hpp: Fixed gcc4 bug... |
562 |
+ |
|
563 |
+ |
2005-04-22 16:52 tim |
564 |
+ |
|
565 |
+ |
* src/utils/: CaseConversion.hpp, Predicate.hpp, Trim.cpp, |
566 |
+ |
Trim.hpp: adding CharClassificationFunctor to fix the locale |
567 |
+ |
problem of c++ |
568 |
+ |
|
569 |
+ |
2005-04-21 09:12 chrisfen |
570 |
+ |
|
571 |
+ |
* samples/shape/Shapes.frc, samples/shape/linear.in, |
572 |
+ |
samples/shape/linear.md, src/UseTheForce/ForceField.hpp, |
573 |
+ |
src/UseTheForce/ForceFieldFactory.hpp, src/UseTheForce/Makefile, |
574 |
+ |
src/UseTheForce/SHAPES_FF.cpp, src/UseTheForce/SHAPES_FF.hpp, |
575 |
+ |
src/UseTheForce/doForces.F90, src/UseTheForce/DarkSide/atype.F90, |
576 |
+ |
src/UseTheForce/DarkSide/shapes.F90, |
577 |
+ |
src/UseTheForce/DarkSide/shapes_interface.F90, |
578 |
+ |
src/UseTheForce/DarkSide/shapes_interface.h, |
579 |
+ |
src/brains/Register.cpp, src/brains/SimCreator.cpp, |
580 |
+ |
src/io/Makefile, src/io/SectionParser.cpp, |
581 |
+ |
src/io/SectionParser.hpp, src/io/SectionParserManager.cpp, |
582 |
+ |
src/io/ShapeAtomTypesSectionParser.cpp, |
583 |
+ |
src/io/ShapeAtomTypesSectionParser.hpp, src/math/Makefile, |
584 |
+ |
src/types/AtomType.cpp, src/types/ShapeAtomType.cpp, |
585 |
+ |
src/types/ShapeAtomType.hpp: Shapes is limping along with a array |
586 |
+ |
bounds overwrite (I think...). At least the parser loads the |
587 |
+ |
forcefield fine... |
588 |
+ |
|
589 |
+ |
2005-04-18 10:44 chrisfen |
590 |
+ |
|
591 |
+ |
* src/UseTheForce/Shapes_FF.cpp: axed because file causes havoc on |
592 |
+ |
Mac (capitalization confusion of filenames) |
593 |
+ |
|
594 |
+ |
2005-04-17 22:50 chrisfen |
595 |
+ |
|
596 |
+ |
* src/: UseTheForce/SHAPES_FF.cpp, UseTheForce/SHAPES_FF.hpp, |
597 |
+ |
UseTheForce/Shapes_FF.cpp, |
598 |
+ |
io/DirectionalAtomTypesSectionParser.cpp, |
599 |
+ |
io/ShapeAtomTypesSectionParser.cpp, |
600 |
+ |
io/ShapeAtomTypesSectionParser.hpp: Working on the shapes parser... |
601 |
+ |
|
602 |
+ |
2005-04-15 17:43 gezelter |
603 |
+ |
|
604 |
+ |
* README: gmake in case people forget |
605 |
+ |
|
606 |
+ |
2005-04-15 17:40 gezelter |
607 |
+ |
|
608 |
+ |
* src/applications/oopse/oopse.cpp: fixed the spacing on the |
609 |
+ |
banner. Vanity. |
610 |
+ |
|
611 |
+ |
2005-04-15 17:22 gezelter |
612 |
+ |
|
613 |
+ |
* src/: config.h.in, applications/oopse/oopse.cpp: Version string |
614 |
+ |
in banner (and version numbers in config.h) |
615 |
+ |
|
616 |
+ |
2005-04-15 17:22 gezelter |
617 |
+ |
|
618 |
+ |
* ChangeLog, LICENSE, README: Documentation changes |
619 |
+ |
|
620 |
|
2005-04-15 17:03 gezelter |
621 |
|
|
622 |
|
* src/: UseTheForce/DUFF.cpp, UseTheForce/DUFF.hpp, |
6073 |
|
|
6074 |
|
2004-09-29 12:56 gezelter |
6075 |
|
|
6076 |
< |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
6076 |
> |
* make/: Make.conf.in, Makefile.in, _files/style.css: Working on |
6077 |
> |
make stuff |
6078 |
|
|
6079 |
|
2004-09-29 12:46 tim |
6080 |
|
|
6340 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6341 |
|
src/visitors/RigidBodyVisitor.cpp, |
6342 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6343 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6343 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6344 |
> |
make/_files/style.css, samples/Makefile.in, |
6345 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6346 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6347 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
6516 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6517 |
|
src/visitors/RigidBodyVisitor.cpp, |
6518 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6519 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6519 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6520 |
> |
make/_files/style.css, samples/Makefile.in, |
6521 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6522 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6523 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |