[ViewVC] Log of: group/trunk/OOPSE/libmdtools/Thermo.cpp

Revision 1118 - (view) (annotate) - [select for diffs]
Modified Mon Apr 19 03:52:27 2004 UTC (21 years ago) by tim
File length: 9074 byte(s)
Diff to previous 1113

new implement of quickLate using visitor and composite pattern

Revision 1113 - (view) (annotate) - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (21 years ago) by tim
File length: 8842 byte(s)
Diff to previous 853

fix whole bunch of bugs :-)

Revision 853 - (view) (annotate) - [select for diffs]
Modified Thu Nov 6 19:11:38 2003 UTC (21 years, 5 months ago) by mmeineke
File length: 8882 byte(s)
Diff to previous 829

did a merge by hand from the new-templateless branch to the main trunk.

bug Fixes include:
  * fixed the switching function from ortho to non-ortho box.
         !!!!! THis was responsible for all of the sudden deaths we saw.
  * some formating in the string when we write out the extended system state.
  * added NPT.cpp to the makefile.in

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (21 years, 6 months ago) by gezelter
File length: 9069 byte(s)
Diff to previous 799

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes
Some fortran changes will need to be reversed.

Revision 799 - (view) (annotate) - [select for diffs]
Modified Fri Oct 3 22:11:53 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 9068 byte(s)
Diff to previous 787

removed entahlpy from the statwriter and thermo.

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 9393 byte(s)
Diff to previous 763

cleaned things with gcc -Wall and g++ -Wall

Revision 763 - (view) (annotate) - [select for diffs]
Modified Mon Sep 15 16:52:02 2003 UTC (21 years, 7 months ago) by tim
File length: 9407 byte(s)
Diff to previous 755

add conserved quantity to statWriter
fix bug of vector wrapping at NPTi

Revision 755 - (view) (annotate) - [select for diffs]
Modified Tue Sep 9 20:35:25 2003 UTC (21 years, 7 months ago) by mmeineke
File length: 8450 byte(s)
Diff to previous 708

updated the ChangeLog

added two new NPT integrators, they still need work.

Revision 708 - (view) (annotate) - [select for diffs]
Modified Wed Aug 20 22:23:34 2003 UTC (21 years, 8 months ago) by tim
File length: 7589 byte(s)
Diff to previous 614

user can setup seed in bass file now, if he does not specify any value for
seed, oopse will take the value of seconds of system time as seed

Revision 614 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:57:04 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 7609 byte(s)
Diff to previous 611

fixed some bugs, Changed entry_plug to info where appropriate

Revision 611 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 17:10:50 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7755 byte(s)
Diff to previous 608

Fixing  pressure tensor

Revision 608 - (view) (annotate) - [select for diffs]
Modified Tue Jul 15 14:45:09 2003 UTC (21 years, 9 months ago) by gezelter
File length: 7775 byte(s)
Diff to previous 590

fixes to get rid of get_vx and set_vx

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 8431 byte(s)
Diff to previous 588

fixed some bugs

Revision 588 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 17:10:56 2003 UTC (21 years, 9 months ago) by gezelter
File length: 8409 byte(s)
Diff to previous 582

Bunch of 1-d array -> 2-d array stuff

Revision 582 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 15:33:46 2003 UTC (21 years, 9 months ago) by mmeineke
File length: 8349 byte(s)
Diff to previous 574

adding in dan's NPT stuff

Revision 574 - (view) (annotate) - [select for diffs]
Modified Tue Jul 8 20:56:10 2003 UTC (21 years, 9 months ago) by gezelter
File length: 8632 byte(s)
Diff to previous 572

NPTi

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years, 10 months ago) by mmeineke
File length: 8389 byte(s)
Diff to previous 486

fixed the bugs introduced by switching the periodic box to a matrix

Revision 486 - (view) (annotate) - [select for diffs]
Modified Thu Apr 10 16:22:00 2003 UTC (22 years ago) by mmeineke
File length: 8503 byte(s)
Diff to previous 484

fixed a bug in symplectic, where presure was only being calculated the first time through.

Revision 484 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 13:59:35 2003 UTC (22 years ago) by gezelter
File length: 8487 byte(s)
Diff to previous 483

Added volume and enthalpy to status file

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (22 years ago) by gezelter
File length: 8045 byte(s)
Diff to previous 479

fixes for NPT and NVT

Revision 479 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 15:20:44 2003 UTC (22 years ago) by chuckv
File length: 7256 byte(s)
Diff to previous 477

fixes for NVT

Revision 477 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 14:34:30 2003 UTC (22 years ago) by gezelter
File length: 7255 byte(s)
Diff to previous 475

dt/2 fix in nvt

Revision 475 - (view) (annotate) - [select for diffs]
Modified Tue Apr 8 12:44:18 2003 UTC (22 years ago) by gezelter
File length: 7194 byte(s)
Diff to previous 468

Changes to integrate the NVT and NPT ensembles

Revision 468 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 16:56:38 2003 UTC (22 years ago) by gezelter
File length: 7182 byte(s)
Diff to previous 458

Many fixes to add extended system

Revision 458 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 19:47:19 2003 UTC (22 years, 1 month ago) by gezelter
File length: 6343 byte(s)
Diff to previous 454

Changes for Extended System

Revision 454 - (view) (annotate) - [select for diffs]
Modified Fri Apr 4 01:57:11 2003 UTC (22 years, 1 month ago) by gezelter
File length: 7086 byte(s)
Diff to previous 447

changes for extended system code

Revision 447 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 7177 byte(s)
Diff to previous 445

fixed some small things with simError.h

Revision 445 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 19:58:24 2003 UTC (22 years, 1 month ago) by gezelter
File length: 7370 byte(s)
Diff to previous 444

Added NVT file (very broken for now)

Revision 444 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 13:43:02 2003 UTC (22 years, 1 month ago) by gezelter
File length: 7395 byte(s)
Diff to previous 438

Changed Readme, added some files

Revision 438 - (view) (annotate) - [select for diffs]
Modified Mon Mar 31 21:50:59 2003 UTC (22 years, 1 month ago) by chuckv
File length: 7394 byte(s)
Diff to previous 428

Fixes in MPI force calc and in Trappe_Ex parsing.

Revision 428 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 21:07:14 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 7035 byte(s)
Diff to previous 423

fixed the compile time bugs, Source builds and links

Revision 423 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 20:12:15 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 7041 byte(s)
Diff to previous 403

I have implemeted Molecules everywhere I could remember to.
will now attempt to compile.

Revision 403 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 15:37:05 2003 UTC (22 years, 1 month ago) by chuckv
File length: 7011 byte(s)
Diff to previous 402

Fixes for Parallel thermalization

Revision 402 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 14:55:50 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 6613 byte(s)
Diff to previous 401

fixed an mpi include bug in THermo.cpp

Revision 401 - (view) (annotate) - [select for diffs]
Modified Tue Mar 25 22:54:16 2003 UTC (22 years, 1 month ago) by chuckv
File length: 6582 byte(s)
Diff to previous 378

Fixed bugs with calculation of potential energy and temperature.

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
File length: 5643 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/Thermo.cpp revision 377
Diff to previous 377

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

Revision 377 - (view) (annotate) - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/Thermo.cpp
File length: 5643 byte(s)

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