| 1 |
+ |
2005-05-28 19:16 tim |
| 2 |
+ |
|
| 3 |
+ |
* src/visitors/: AtomNameVisitor.cpp, AtomNameVisitor.hpp: adding |
| 4 |
+ |
AtomNameVisitor |
| 5 |
+ |
|
| 6 |
+ |
2005-05-28 19:09 tim |
| 7 |
+ |
|
| 8 |
+ |
* src/integrators/Integrator.cpp: dding resetIntegrator |
| 9 |
+ |
|
| 10 |
+ |
2005-05-28 19:06 tim |
| 11 |
+ |
|
| 12 |
+ |
* src/integrators/: Integrator.cpp, Integrator.hpp, NPT.cpp, |
| 13 |
+ |
NPT.hpp, NPTi.cpp, NPTi.hpp, NVT.cpp, NVT.hpp, |
| 14 |
+ |
VelocityVerletIntegrator.cpp, VelocityVerletIntegrator.hpp: adding |
| 15 |
+ |
resetIntegrator |
| 16 |
+ |
|
| 17 |
+ |
2005-05-27 16:11 tim |
| 18 |
+ |
|
| 19 |
+ |
* src/applications/staticProps/: DensityPlot.cpp, DensityPlot.hpp, |
| 20 |
+ |
Makefile, P2OrderParameter.cpp, SCDOrderParameter.cpp, |
| 21 |
+ |
SCDOrderParameter.hpp, StaticProps.cpp, StaticProps.ggo, |
| 22 |
+ |
StaticPropsCmd.c, StaticPropsCmd.h: adding DensityPlot into |
| 23 |
+ |
StaticProps |
| 24 |
+ |
|
| 25 |
+ |
2005-05-26 23:41 tim |
| 26 |
+ |
|
| 27 |
+ |
* src/: applications/staticProps/Makefile, |
| 28 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
| 29 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
| 30 |
+ |
applications/staticProps/StaticProps.cpp, |
| 31 |
+ |
applications/staticProps/StaticProps.ggo, |
| 32 |
+ |
applications/staticProps/StaticPropsCmd.c, |
| 33 |
+ |
applications/staticProps/StaticPropsCmd.h, utils/StringUtils.cpp, |
| 34 |
+ |
utils/StringUtils.hpp: adding SCDOrderParameter into StaticProps |
| 35 |
+ |
|
| 36 |
+ |
2005-05-26 17:45 tim |
| 37 |
+ |
|
| 38 |
+ |
* src/: applications/dump2Xyz/Dump2XYZ.cpp, |
| 39 |
+ |
applications/dump2Xyz/Dump2XYZCmd.c, |
| 40 |
+ |
applications/dump2Xyz/Dump2XYZCmd.h, |
| 41 |
+ |
applications/staticProps/Makefile, |
| 42 |
+ |
applications/staticProps/P2OrderParameter.cpp, |
| 43 |
+ |
applications/staticProps/P2OrderParameter.hpp, |
| 44 |
+ |
applications/staticProps/RadialDistrFunc.cpp, |
| 45 |
+ |
applications/staticProps/RadialDistrFunc.hpp, |
| 46 |
+ |
applications/staticProps/StaticAnalyser.hpp, |
| 47 |
+ |
applications/staticProps/StaticProps.cpp, |
| 48 |
+ |
applications/staticProps/StaticProps.ggo, |
| 49 |
+ |
applications/staticProps/StaticPropsCmd.c, |
| 50 |
+ |
applications/staticProps/StaticPropsCmd.h, visitors/Makefile, |
| 51 |
+ |
visitors/OtherVisitor.cpp, visitors/OtherVisitor.hpp: adding |
| 52 |
+ |
AtomNameVisitor to convert atom name to its base name; |
| 53 |
+ |
wrappingvisitor now wrap back to the center of the mass; adding |
| 54 |
+ |
P2OrderParameter into StaticProps |
| 55 |
+ |
|
| 56 |
+ |
2005-05-22 16:36 chuckv |
| 57 |
+ |
|
| 58 |
+ |
* samples/metals/nanorod/Au_nanoparticle_FCC.md, |
| 59 |
+ |
src/applications/nanoRodBuilder/Geometry.cpp, |
| 60 |
+ |
src/applications/nanoRodBuilder/GeometryBuilder.cpp, |
| 61 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.cpp, |
| 62 |
+ |
src/applications/nanoRodBuilder/GeometryFactory.hpp, |
| 63 |
+ |
src/applications/nanoRodBuilder/nanorodBuilder.cpp, |
| 64 |
+ |
src/integrators/VelocityVerletIntegrator.cpp: Fix to print pressure |
| 65 |
+ |
tensor. |
| 66 |
+ |
|
| 67 |
+ |
2005-05-22 16:05 tim |
| 68 |
+ |
|
| 69 |
+ |
* src/: brains/Stats.cpp, brains/Stats.hpp, brains/Thermo.cpp, |
| 70 |
+ |
integrators/VelocityVerletIntegrator.cpp, io/Globals.cpp, |
| 71 |
+ |
io/Globals.hpp, io/SectionParserManager.cpp: adding keyword |
| 72 |
+ |
printPressureTensor |
| 73 |
+ |
|
| 74 |
+ |
2005-05-20 14:27 tim |
| 75 |
+ |
|
| 76 |
+ |
* src/integrators/NPrT.cpp: NPrT in progress |
| 77 |
+ |
|
| 78 |
+ |
2005-05-20 11:01 tim |
| 79 |
+ |
|
| 80 |
+ |
* src/: integrators/NPrT.cpp, io/Globals.cpp, |
| 81 |
+ |
utils/OOPSEConstant.hpp: NPrT in progress |
| 82 |
+ |
|
| 83 |
+ |
2005-05-19 16:31 tim |
| 84 |
+ |
|
| 85 |
+ |
* src/: brains/Thermo.cpp, brains/Thermo.hpp, integrators/NPAT.cpp, |
| 86 |
+ |
integrators/NPrT.cpp, integrators/NPrT.hpp, io/Globals.cpp, |
| 87 |
+ |
io/Globals.hpp: NPAT is working |
| 88 |
+ |
|
| 89 |
+ |
2005-05-19 10:49 tim |
| 90 |
+ |
|
| 91 |
+ |
* src/: UseTheForce/DarkSide/LJ.F90, integrators/Makefile, |
| 92 |
+ |
integrators/NPrT.cpp, io/Globals.cpp: fix bug in NPAT and NPrT |
| 93 |
+ |
|
| 94 |
+ |
2005-05-18 23:28 tim |
| 95 |
+ |
|
| 96 |
+ |
* src/: brains/Register.cpp, integrators/NPAT.cpp, |
| 97 |
+ |
integrators/NPAT.hpp, integrators/NPrT.cpp, integrators/NPrT.hpp, |
| 98 |
+ |
io/Globals.cpp, io/Globals.hpp: adding NPAT and NPrT integrators |
| 99 |
+ |
|
| 100 |
+ |
2005-05-18 14:06 chrisfen |
| 101 |
+ |
|
| 102 |
+ |
* forceFields/DUFF2.frc, src/UseTheForce/DarkSide/sticky.F90: just |
| 103 |
+ |
some tap changes |
| 104 |
+ |
|
| 105 |
+ |
2005-05-18 13:31 chrisfen |
| 106 |
+ |
|
| 107 |
+ |
* src/UseTheForce/: doForces.F90, DarkSide/electrostatic.F90, |
| 108 |
+ |
DarkSide/sticky.F90: Modifications to temper the dipolar strength |
| 109 |
+ |
in the first solvation shell for tap |
| 110 |
+ |
|
| 111 |
+ |
2005-05-18 07:35 chrisfen |
| 112 |
+ |
|
| 113 |
+ |
* samples/water/tap/: tap.in, tap.md, water.md: added a tap example |
| 114 |
+ |
for testing purposes |
| 115 |
+ |
|
| 116 |
+ |
2005-05-17 17:35 chrisfen |
| 117 |
+ |
|
| 118 |
+ |
* ChangeLog, forceFields/DUFF2.frc, samples/water/dimer/ssd.md, |
| 119 |
+ |
samples/water/dimer/water.md, src/UseTheForce/DUFF.cpp, |
| 120 |
+ |
src/UseTheForce/doForces.F90, |
| 121 |
+ |
src/UseTheForce/DarkSide/electrostatic.F90, |
| 122 |
+ |
src/UseTheForce/DarkSide/electrostatic_interface.F90, |
| 123 |
+ |
src/UseTheForce/DarkSide/sticky.F90: Modifications to tap. Also |
| 124 |
+ |
correcting changes to the previous merge that were not caught |
| 125 |
+ |
|
| 126 |
|
2005-05-16 23:20 chuckv |
| 127 |
|
|
| 128 |
|
* src/types/: DirectionalAtomType.cpp, DirectionalAtomType.hpp: |
| 5744 |
|
|
| 5745 |
|
2004-09-29 12:56 gezelter |
| 5746 |
|
|
| 5747 |
< |
* make/: Make.conf.in, Makefile.in: Working on make stuff |
| 5747 |
> |
* make/: Make.conf.in, Makefile.in, _files/style.css: Working on |
| 5748 |
> |
make stuff |
| 5749 |
|
|
| 5750 |
|
2004-09-29 12:46 tim |
| 5751 |
|
|
| 6011 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
| 6012 |
|
src/visitors/RigidBodyVisitor.cpp, |
| 6013 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
| 6014 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
| 6014 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
| 6015 |
> |
make/_files/style.css, samples/Makefile.in, |
| 6016 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
| 6017 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
| 6018 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |
| 6187 |
|
src/visitors/OtherVisitor.cpp, src/visitors/OtherVisitor.hpp, |
| 6188 |
|
src/visitors/RigidBodyVisitor.cpp, |
| 6189 |
|
src/visitors/RigidBodyVisitor.hpp, src/visitors/ZconsVisitor.cpp, |
| 6190 |
< |
src/visitors/ZconsVisitor.hpp, make/Makefile, samples/Makefile.in, |
| 6190 |
> |
src/visitors/ZconsVisitor.hpp, make/Makefile, |
| 6191 |
> |
make/_files/style.css, samples/Makefile.in, |
| 6192 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.in, |
| 6193 |
|
samples/metals/Au-Core-Ag-Shell_Nanoparticle.md, |
| 6194 |
|
samples/metals/Au_bulk_FBD.md, samples/metals/Au_bulk_voter.md, |