1 |
+ |
2005-09-28 11:55 tim |
2 |
+ |
|
3 |
+ |
* src/math/SquareMatrix3.hpp: using epsilon instead of 0.0 to avoid |
4 |
+ |
divergence in rotation matrix to quaternion transformation |
5 |
+ |
|
6 |
+ |
2005-09-28 11:32 gezelter |
7 |
+ |
|
8 |
+ |
* src/primitives/RigidBody.cpp: Rotation matrix multiplication |
9 |
+ |
order error |
10 |
+ |
|
11 |
+ |
2005-09-28 11:32 gezelter |
12 |
+ |
|
13 |
+ |
* src/io/DumpReader.cpp: tracking down quaternion bug |
14 |
+ |
|
15 |
+ |
2005-09-28 11:32 gezelter |
16 |
+ |
|
17 |
+ |
* forceFields/DUFF2.frc: Added DIP atom types for 2-point water |
18 |
+ |
model |
19 |
+ |
|
20 |
+ |
2005-09-27 15:02 tim |
21 |
+ |
|
22 |
+ |
* src/math/SquareMatrix3.hpp: fix a bug in convert rotation matrix |
23 |
+ |
to quaternion |
24 |
+ |
|
25 |
+ |
2005-09-26 13:38 chuckv |
26 |
+ |
|
27 |
+ |
* src/UseTheForce/DarkSide/electrostatic.F90: Added define for ifc |
28 |
+ |
7 so derfc is external. Other compilers should treat erfc as |
29 |
+ |
intrinsic. |
30 |
+ |
|
31 |
+ |
2005-09-26 12:07 chuckv |
32 |
+ |
|
33 |
+ |
* src/UseTheForce/DarkSide/electrostatic.F90: Changed erfc to derfc |
34 |
+ |
and declared it to be external to fix issure with ifc7. Hopefully |
35 |
+ |
this will not cause a problem with other compilers where derfc is |
36 |
+ |
an intrinsic function. |
37 |
+ |
|
38 |
+ |
2005-09-26 11:42 chuckv |
39 |
+ |
|
40 |
+ |
* src/UseTheForce/DarkSide/simulation.F90: MPI fix for SimHasAtype |
41 |
+ |
in simulation module. We needed a seperate receive buffer. |
42 |
+ |
|
43 |
+ |
2005-09-26 10:58 chuckv |
44 |
+ |
|
45 |
+ |
* src/: brains/SimInfo.cpp, io/Globals.cpp, io/Globals.hpp: Added |
46 |
+ |
support for skinThickness keyword to Globals. |
47 |
+ |
|
48 |
+ |
2005-09-26 10:56 tim |
49 |
+ |
|
50 |
+ |
* src/io/DumpReader.cpp: fix a typo in DumpReader |
51 |
+ |
|
52 |
+ |
2005-09-26 09:27 chrisfen |
53 |
+ |
|
54 |
+ |
* samples/: minimizer/tip4p_two.md, |
55 |
+ |
thermoIntegration/liquid/ssde.md, thermoIntegration/solid/ssde.md, |
56 |
+ |
water/dimer/cl.md, water/dimer/mix.md, water/dimer/mix2.md, |
57 |
+ |
water/dimer/ssd.md, water/dimer/tap.md, water/dimer/two.md, |
58 |
+ |
water/spce/spce.md, water/ssd/ssd.md, water/ssd-ion/ssdCl.md, |
59 |
+ |
water/ssde/ssde.md, water/tap/tap.md, water/tip3p_ice/tp3.md, |
60 |
+ |
water/tip4p/tp4.md: fixing up some samples |
61 |
+ |
|
62 |
+ |
2005-09-24 12:39 chrisfen |
63 |
+ |
|
64 |
+ |
* src/UseTheForce/DarkSide/electrostatic.F90: slowdown fixed - now |
65 |
+ |
roughly the same speed as the old version when using dipoles |
66 |
+ |
|
67 |
+ |
energies are now exactly the same between the old version of OOPSE |
68 |
+ |
and this version |
69 |
+ |
|
70 |
+ |
2005-09-24 12:38 chrisfen |
71 |
+ |
|
72 |
+ |
* samples/water/ssdrf/ssdrf.md: turned rf on |
73 |
+ |
|
74 |
+ |
2005-09-23 15:31 chuckv |
75 |
+ |
|
76 |
+ |
* src/UseTheForce/doForces.F90: Fixed "dum-dum" where we ignore the |
77 |
+ |
skin thickness and hardcode listSkin to be 1.0. We now get listskin |
78 |
+ |
from skin. This will get fixed to where we can manually set skin |
79 |
+ |
thickness. |
80 |
+ |
|
81 |
+ |
2005-09-22 13:50 gezelter |
82 |
+ |
|
83 |
+ |
* src/math/derfc.F90: added error function |
84 |
+ |
|
85 |
+ |
2005-09-21 19:08 chuckv |
86 |
+ |
|
87 |
+ |
* src/integrators/Velocitizer.cpp: Removed print statement for |
88 |
+ |
angular momentum and inertia tensor from velocitizer. |
89 |
+ |
|
90 |
+ |
2005-09-21 19:04 chuckv |
91 |
+ |
|
92 |
+ |
* src/integrators/Velocitizer.cpp: Removed print statements for |
93 |
+ |
remove angular momentum. |
94 |
+ |
|
95 |
+ |
2005-09-21 18:45 chuckv |
96 |
+ |
|
97 |
+ |
* src/UseTheForce/DarkSide/LJ.F90: Bug fix: If we are not using LJ |
98 |
+ |
(say we are using EAM), we probably shouldn't rebuild the LJ mixing |
99 |
+ |
map. |
100 |
+ |
|
101 |
+ |
2005-09-21 15:59 tim |
102 |
+ |
|
103 |
+ |
* src/io/: DumpReader.cpp, DumpReader.hpp, DumpWriter.cpp: |
104 |
+ |
DumpReader using pure c++ io |
105 |
+ |
|
106 |
+ |
2005-09-21 12:20 chrisfen |
107 |
+ |
|
108 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/LJ.F90: Fixed a |
109 |
+ |
defaultCutoff bug (HEMES!) |
110 |
+ |
|
111 |
+ |
2005-09-20 17:13 gezelter |
112 |
+ |
|
113 |
+ |
* make/Makefile.in: libz additions |
114 |
+ |
|
115 |
+ |
2005-09-20 17:03 gezelter |
116 |
+ |
|
117 |
+ |
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
118 |
+ |
src/config.h.in: added check for zlib in configure |
119 |
+ |
|
120 |
+ |
2005-09-20 16:22 tim |
121 |
+ |
|
122 |
+ |
* src/io/: DumpWriter.cpp, DumpWriter.hpp, Makefile, gzstream.cpp, |
123 |
+ |
gzstream.hpp, zipstream.hpp: adding zlib support for DumpWriter |
124 |
+ |
|
125 |
+ |
2005-09-20 11:22 tim |
126 |
+ |
|
127 |
+ |
* test/io/: ZipstreamTestCase.cpp, ZipstreamTestCase.hpp: adding |
128 |
+ |
testcase for zipstream |
129 |
+ |
|
130 |
+ |
2005-09-20 10:41 tim |
131 |
+ |
|
132 |
+ |
* src/io/zipstream.hpp: adding zipstream.hpp |
133 |
+ |
|
134 |
+ |
2005-09-20 10:34 chrisfen |
135 |
+ |
|
136 |
+ |
* samples/: dipole/splitInWater.md, dipole/split_SSD.md, |
137 |
+ |
dipole/twoSplitDipole.md, minimizer/ssdEM.md, |
138 |
+ |
minimizer/tip4p_two.md, water/ssdrf/ssdrf.md, zcons/zconsFixed.md, |
139 |
+ |
zcons/zconsMoving.md: fixed up some sample md files |
140 |
+ |
|
141 |
+ |
2005-09-19 18:21 chrisfen |
142 |
+ |
|
143 |
+ |
* ChangeLog, samples/water/ssdrf/ssdrf.md, |
144 |
+ |
src/UseTheForce/doForces.F90, |
145 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
146 |
+ |
src/UseTheForce/DarkSide/simulation.F90, src/brains/SimInfo.cpp, |
147 |
+ |
src/brains/fSimulation.h: Fixed bugs in reaction field, now it |
148 |
+ |
appears as though it really is working... |
149 |
+ |
|
150 |
+ |
2005-09-18 15:45 chrisfen |
151 |
+ |
|
152 |
+ |
* ChangeLog, samples/water/ssdrf/ssdrf.md, |
153 |
+ |
src/UseTheForce/doForces.F90, |
154 |
+ |
src/UseTheForce/doForces_interface.F90, |
155 |
+ |
src/UseTheForce/doForces_interface.h, |
156 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
157 |
+ |
src/UseTheForce/DarkSide/electrostatic_interface.h, |
158 |
+ |
src/brains/SimInfo.cpp: reaction field seems to work now, still |
159 |
+ |
need to do some testing... |
160 |
+ |
|
161 |
|
2005-09-16 18:04 chuckv |
162 |
|
|
163 |
|
* src/io/: Globals.cpp, Globals.hpp: Added keywords for compressed |
6233 |
|
|
6234 |
|
2004-09-29 12:56 gezelter |
6235 |
|
|
6236 |
< |
* make/: Make.conf.in, Makefile.in, _files/style.css: Working on |
6077 |
< |
make stuff |
6236 |
> |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
6237 |
|
|
6238 |
|
2004-09-29 12:46 tim |
6239 |
|
|
6499 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6500 |
|
src/visitors/RigidBodyVisitor.cpp, |
6501 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6502 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6344 |
< |
make/_files/style.css, samples/Makefile.in, |
6502 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6503 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6504 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6505 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
6674 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
6675 |
|
src/visitors/RigidBodyVisitor.cpp, |
6676 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
6677 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
6520 |
< |
make/_files/style.css, samples/Makefile.in, |
6677 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
6678 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
6679 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
6680 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |