Revision 1221 - (view) (annotate) - [select for diffs]
Modified Wed Jun 2 14:56:18 2004 UTC (20 years, 1 month ago) by chrisfen
File length: 1970 byte(s)
Diff to previous 1180

Formatting Changes, removed writeRaw

Several additions... Restraints.cpp and .hpp were included for restraining particles in thermodynamic integration.  By including these, changes were made in Integrator, SimInfo, ForceFeilds, SimSetup, StatWriter, and possibly some other files.  Two bass keywords were also added for performing thermodynamic integration: a lambda value one and a k power one.

Revision 1118 - (view) (annotate) - [select for diffs]
Modified Mon Apr 19 03:52:27 2004 UTC (20 years, 2 months ago) by tim
File length: 1970 byte(s)
Diff to previous 1108

new implement of quickLate using visitor and composite pattern

Change DumpWriter and InitFromFile

Revision 1078 - (view) (annotate) - [select for diffs]
Modified Tue Mar 2 20:32:40 2004 UTC (20 years, 4 months ago) by tim
File length: 2501 byte(s)
Diff to previous 1074

add LARGEFILE_SOURCE64 macro to support large file

Adding zsub, a program which can be used to replace atom type for zconstraint into OOPSE

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: 2440 byte(s)
Diff to previous 934

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

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: 2408 byte(s)
Diff to previous 837

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

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

Revision 830 - (view) (annotate) - [select for diffs]
Modified Tue Oct 28 16:20:28 2003 UTC (20 years, 8 months ago) by gezelter
File length: 2276 byte(s)
Diff to previous 829

fixes for compatibility

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: 2303 byte(s)
Diff to previous 657

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.

More bug fixes for eam.

Revision 656 - (view) (annotate) - [select for diffs]
Modified Tue Jul 29 16:32:37 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 1518 byte(s)
Diff to previous 647

working on the props code

added the scan function to the DumpReader. It should now save the start of each frame in a vector.

Revision 646 - (view) (annotate) - [select for diffs]
Modified Tue Jul 22 20:05:30 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 1471 byte(s)
Diff to previous 644

making some changes to read dump files

Fixed a current time initialization bug in InitFromFile.

Revision 641 - (view) (annotate) - [select for diffs]
Modified Mon Jul 21 16:23:10 2003 UTC (20 years, 11 months ago) by mmeineke
File length: 1424 byte(s)
Diff to previous 637

fixed Initializefrom file to start the simulation from the time specified in the init file.

Started work on a DumpReader

Revision 586 - (view) (annotate) - [select for diffs]
Modified Wed Jul 9 22:14:06 2003 UTC (21 years ago) by mmeineke
File length: 1038 byte(s)
Diff to previous 572

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

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

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: 977 byte(s)
Copied from: branches/mmeineke/OOPSE/libmdtools/ReadWrite.hpp 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.

New OOPSE Tree