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

Revision 1231 - (view) (annotate) - [select for diffs]
Modified Thu Jun 3 21:06:51 2004 UTC (20 years ago) by tim
File length: 17403 byte(s)
Diff to previous 1203

fixed a bug which only writes out the first atom of a molecule

Revision 1203 - (view) (annotate) - [select for diffs]
Modified Thu May 27 18:59:17 2004 UTC (20 years, 1 month ago) by gezelter
File length: 15843 byte(s)
Diff to previous 1198

Cutoff group changes under MPI

Revision 1198 - (view) (annotate) - [select for diffs]
Modified Thu May 27 00:48:12 2004 UTC (20 years, 1 month ago) by tim
File length: 15837 byte(s)
Diff to previous 1152

in the progress of fixing MPI version of cutoff group

Revision 1152 - (view) (annotate) - [select for diffs]
Modified Mon May 10 20:28:14 2004 UTC (20 years, 1 month ago) by tim
File length: 15842 byte(s)
Diff to previous 1129

optimize DumpWriter

Revision 1129 - (view) (annotate) - [select for diffs]
Modified Thu Apr 22 03:29:30 2004 UTC (20 years, 2 months ago) by tim
File length: 16286 byte(s)
Diff to previous 1108

fixed two bugs in MPI version of InitfromFile and one unmatch MPI command in DumpWriter

Revision 1108 - (view) (annotate) - [select for diffs]
Modified Wed Apr 14 15:37:41 2004 UTC (20 years, 2 months ago) by tim
File length: 16203 byte(s)
Diff to previous 1097

Change DumpWriter and InitFromFile

Revision 1097 - (view) (annotate) - [select for diffs]
Modified Mon Apr 12 20:32:20 2004 UTC (20 years, 2 months ago) by gezelter
File length: 14861 byte(s)
Diff to previous 1078

Changes for RigidBody dynamics (Somewhat extensive)

Revision 1078 - (view) (annotate) - [select for diffs]
Modified Tue Mar 2 20:32:40 2004 UTC (20 years, 3 months ago) by tim
File length: 14827 byte(s)
Diff to previous 1000

add LARGEFILE_SOURCE64 macro to support large file

Revision 1000 - (view) (annotate) - [select for diffs]
Modified Fri Jan 30 21:47:22 2004 UTC (20 years, 5 months ago) by tim
File length: 14799 byte(s)
Diff to previous 952

using class  Minimizer1D derived from MinimizerBase instead of a functor to do line seach

Revision 952 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:55:39 2004 UTC (20 years, 5 months ago) by tim
File length: 15432 byte(s)
Diff to previous 951

fix a bug in creating eor file

Revision 951 - (view) (annotate) - [select for diffs]
Modified Fri Jan 16 21:51:51 2004 UTC (20 years, 5 months ago) by mmeineke
File length: 15480 byte(s)
Diff to previous 949

fixed a bug where only MPI jobs could write eor files

Revision 949 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 21:57:10 2004 UTC (20 years, 5 months ago) by chuckv
File length: 15449 byte(s)
Diff to previous 947

Fixes for Dumps

Revision 947 - (view) (annotate) - [select for diffs]
Modified Thu Jan 15 14:22:16 2004 UTC (20 years, 5 months ago) by gezelter
File length: 15023 byte(s)
Diff to previous 936

Documented the Spud Toss

Revision 936 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 20:35:25 2004 UTC (20 years, 5 months ago) by tim
File length: 13504 byte(s)
Diff to previous 934

open and close the eor file whenever it is used instead of rewinding it

Revision 934 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 20:04:28 2004 UTC (20 years, 5 months ago) by tim
File length: 13174 byte(s)
Diff to previous 929

change the interface of writeFrame

Revision 929 - (view) (annotate) - [select for diffs]
Modified Tue Jan 13 15:46:49 2004 UTC (20 years, 5 months ago) by tim
File length: 12186 byte(s)
Diff to previous 927

 Merge the code of writeFinal and writeDump;
 Adding sortingIndex into DumpWriter;
 Fix a bug of writing last frame twice in integrator

Revision 927 - (view) (annotate) - [select for diffs]
Modified Mon Jan 12 22:54:42 2004 UTC (20 years, 5 months ago) by tim
File length: 21384 byte(s)
Diff to previous 926

fix a bug in copying string

Revision 926 - (view) (annotate) - [select for diffs]
Modified Mon Jan 12 20:37:59 2004 UTC (20 years, 5 months ago) by tim
File length: 21409 byte(s)
Diff to previous 920

Dumpwriter only write out the atoms on master nodes

Revision 920 - (view) (annotate) - [select for diffs]
Modified Sat Jan 10 09:46:47 2004 UTC (20 years, 5 months ago) by tim
File length: 22288 byte(s)
Diff to previous 919

tagub is not a bug. Just roll it back
fix a bug of copying string to a pointer
Still have Seg fault, it looks like a random MPI seg fault in totalview

Revision 919 - (view) (annotate) - [select for diffs]
Modified Sat Jan 10 02:15:35 2004 UTC (20 years, 5 months ago) by tim
File length: 22400 byte(s)
Diff to previous 916

Fix a bug of declaration of tagub

Revision 916 - (view) (annotate) - [select for diffs]
Modified Fri Jan 9 20:29:32 2004 UTC (20 years, 5 months ago) by gezelter
File length: 22281 byte(s)
Diff to previous 913

New DumpWriter (Attempt #4)

Revision 913 - (view) (annotate) - [select for diffs]
Modified Thu Jan 8 22:25:52 2004 UTC (20 years, 5 months ago) by chuckv
File length: 19877 byte(s)
Diff to previous 912

A work in progress...

Revision 912 - (view) (annotate) - [select for diffs]
Modified Thu Jan 8 18:59:36 2004 UTC (20 years, 5 months ago) by gezelter
File length: 19717 byte(s)
Diff to previous 910

null terminate some strings just in case

Revision 910 - (view) (annotate) - [select for diffs]
Modified Thu Jan 8 18:05:37 2004 UTC (20 years, 5 months ago) by gezelter
File length: 19466 byte(s)
Diff to previous 907

added strncpy to DumpWriter

Revision 907 - (view) (annotate) - [select for diffs]
Modified Thu Jan 8 17:40:56 2004 UTC (20 years, 5 months ago) by gezelter
File length: 19093 byte(s)
Diff to previous 905

First Stab at fixing DumpWriter

Revision 905 - (view) (annotate) - [select for diffs]
Modified Wed Jan 7 19:26:12 2004 UTC (20 years, 5 months ago) by tim
File length: 15318 byte(s)
Diff to previous 837

Fixed a bug of sending message from master node to itself in DumpWriter.cpp
and InitializeFromFile.cpp

Revision 837 - (view) (annotate) - [select for diffs]
Modified Wed Oct 29 00:19:10 2003 UTC (20 years, 8 months ago) by tim
File length: 15315 byte(s)
Diff to previous 829

add chi and eta to the comment line of dump file.

Revision 829 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:03:37 2003 UTC (20 years, 8 months ago) by gezelter
File length: 15246 byte(s)
Diff to previous 804

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 804 - (view) (annotate) - [select for diffs]
Modified Thu Oct 16 19:16:24 2003 UTC (20 years, 8 months ago) by mmeineke
File length: 15245 byte(s)
Diff to previous 787

Changed DumpReader to use linked lists instead of a vector.

Fixed the makefile to build DumpReader.cpp

Removed a comment output in Exclude.cpp

Modified DumpWriter and Integrator to write an eor file every time a frame is written.
This lets the .eor file represent the last written frame of a simulation.

Revision 787 - (view) (annotate) - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (20 years, 9 months ago) by mmeineke
File length: 15165 byte(s)
Diff to previous 723

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

Revision 723 - (view) (annotate) - [select for diffs]
Modified Tue Aug 26 20:12:51 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 15074 byte(s)
Diff to previous 670

added define statemewnt to Statwriter and Dumpwriter to handle files larger than 2 gb.

commented out some print statements in Zconstraint

Revision 670 - (view) (annotate) - [select for diffs]
Modified Thu Aug 7 21:47:18 2003 UTC (20 years, 10 months ago) by mmeineke
File length: 15044 byte(s)
Diff to previous 591

switched SimInfo to use a system configuration from SimState rather than arrays from Atom

Revision 591 - (view) (annotate) - [select for diffs]
Modified Fri Jul 11 01:15:28 2003 UTC (20 years, 11 months ago) by gezelter
File length: 15311 byte(s)
Diff to previous 590

Fixed hmat in DumpWriter (MPI) and eor.

Revision 590 - (view) (annotate) - [select for diffs]
Modified Thu Jul 10 22:15:53 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 15246 byte(s)
Diff to previous 586

fixed some bugs

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 15192 byte(s)
Diff to previous 572

Bug fixing NPTi and NPTf. there is some error in the caclulation of HmatInverse.

Revision 572 - (view) (annotate) - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 15188 byte(s)
Diff to previous 483

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

Revision 483 - (view) (annotate) - [select for diffs]
Modified Wed Apr 9 04:06:43 2003 UTC (21 years, 2 months ago) by gezelter
File length: 14198 byte(s)
Diff to previous 469

fixes for NPT and NVT

Revision 469 - (view) (annotate) - [select for diffs]
Modified Mon Apr 7 20:06:31 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 14284 byte(s)
Diff to previous 450

bug fixes

Revision 450 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 21:12:51 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 14207 byte(s)
Diff to previous 447

just little things like deleteing unused variables and such.

Revision 447 - (view) (annotate) - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (21 years, 2 months ago) by mmeineke
File length: 14218 byte(s)
Diff to previous 440

fixed some small things with simError.h

Revision 440 - (view) (annotate) - [select for diffs]
Modified Tue Apr 1 16:49:17 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 14296 byte(s)
Diff to previous 437

Fixed DumpWriter to be more robust to errors. also added a little namespace to InitFromFile to wrap it's helper functions in MPI

Revision 437 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 22:34:02 2003 UTC (21 years, 3 months ago) by chuckv
File length: 13535 byte(s)
Diff to previous 436

bug fix in DumpWriter.cpp

Revision 436 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 21:45:03 2003 UTC (21 years, 3 months ago) by chuckv
File length: 13369 byte(s)
Diff to previous 434

Bug fixes in read-write routines.

Revision 434 - (view) (annotate) - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (21 years, 3 months ago) by chuckv
File length: 12795 byte(s)
Diff to previous 419

mpi fixes and debugging mpi read write from file.

Revision 419 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 15:07:29 2003 UTC (21 years, 3 months ago) by gezelter
File length: 12329 byte(s)
Diff to previous 417

fixes for local->global atom numbering in MPI

Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 27 01:49:45 2003 UTC (21 years, 3 months ago) by gezelter
File length: 10739 byte(s)
Diff to previous 416

Fixes to fileio for MPI

Revision 416 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 23:14:02 2003 UTC (21 years, 3 months ago) by gezelter
File length: 10743 byte(s)
Diff to previous 415

bug fixes   many bug fixes

Revision 415 - (view) (annotate) - [select for diffs]
Modified Wed Mar 26 22:24:49 2003 UTC (21 years, 3 months ago) by gezelter
File length: 10340 byte(s)
Diff to previous 378

Making DumpWriter less dependent on sequence of atoms on the other
processors.  Node 0 now fires potatoes at other processors to get them
to send french fries back.

Revision 378 - (view) (annotate) - [select for diffs]
Modified Fri Mar 21 17:42:12 2003 UTC (21 years, 3 months ago) by mmeineke
File length: 11992 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/DumpWriter.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 (21 years, 3 months ago) by mmeineke
Original Path: branches/mmeineke/OOPSE/libmdtools/DumpWriter.cpp
File length: 11992 byte(s)

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