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Commits on Aug 29, 2024

• Recognize Drude particles, improve handling of lone pairs (#1099)

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Commits on Nov 2, 2023

• Add ability to utilize and manipulate internal coordinates (#1053)

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Commits on Jan 19, 2021

• Major changes to unit cell handling. Fix bugs in GIST, LIE, PairDist actions. Miscellaneous other fixes. (#870)

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Commits on Mar 26, 2019

• DRR - Cpptraj: More mask error checks.

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Commits on Jul 5, 2017

• DRR - Cpptraj: Replace distance plane with point.

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Commits on Jul 3, 2017

• DRR - Cpptraj: Add distance reference and plane options. Reference seems to work well, plane still needs to be tested.

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• DRR - Cpptraj: Start adding more distance options.

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Commits on Dec 10, 2015

• DRR - Cpptraj: Convert Actions

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Commits on Oct 6, 2015

• DRR - Cpptraj: Enable and update distance

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Commits on Sep 12, 2015

• DRR - Cpptraj: Remove TopologyList from Actions.

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Commits on Aug 15, 2015

• DRR - Cpptraj: Update some actions for new dataset framework

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Commits on Jan 15, 2015

• Squashed commit of the following:

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Commits on Sep 22, 2014

• DRR - Cpptraj: Remove extraneous newline.

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Commits on Apr 8, 2014

• DRR - Cpptraj: Clean up help

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• DRR - Cpptraj: Make 'dataset' command accept same noe keywords as 'distance' for 'type noe'. Remove obsolete HBOND type.

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• DRR - Cpptraj: Fix definition of noe_medium. Report negative noe violations by default.

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Commits on Jan 21, 2014

• DRR - Cpptraj: Fix help text and formatting in distance action

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Commits on Jan 7, 2014

• DRR - Cpptraj: Reformat and update action help

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Commits on Oct 18, 2013

• DRR - Cpptraj: Use DataSet legend instead of creating a separate variable to hold mask expressions for distance noe.

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• DRR - Cpptraj: Update 'distance' help for type noe-related options. Add noe_weak, noe_medium, noe_strong keywords. Save mask expressions in distance for use in Analysis_Statistics output. Only repo…

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• DRR - Cpptraj: Add rexp as a variable to 'distance noe'; report # of violations and <r^-6>^-1/6 - rexp.

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• DRR - Cpptraj: Finally support the 'bound' keyword for 'distance type noe', for use with statistics analysis.

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Commits on Mar 22, 2013

• DRR - Cpptraj: Fix up contributor info in the README. Fix help text in the Action_Distance command.

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Commits on Jan 22, 2013

• DRR - Cpptraj: Add 'Adding an Action' example to development guide using Action_Distance as a model; modify comments in distance action to make for a clearer example.

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Commits on Dec 14, 2012

• DRR - Cpptraj: Create ReferenceFrame, which will hold reference frame and associated parm, which simplifies the process of obtaining a reference frame (i.e. now only one call is needed); this conso…

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Commits on Dec 5, 2012

• DRR - Cpptraj: Make Frame use Box class, remove unnecessary routines, and clean up header routines. Make most of the DIST2 routines accept Vec3 instead of const double* (except the main routine sin…

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Commits on Nov 9, 2012

• DRR - Cpptraj: Get rid of const char* (ConstArg) routines in ArgList. Get rid of routines that acceptr const char* in DataSetList and DataFileList. Change slightly the way DataFiles/DataSets are al…

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Commits on Nov 8, 2012

• DRR - Cpptraj: Begin adding datafile arg recognition to actions (e.g. the 'time' keyword from ptraj)

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Commits on Oct 23, 2012

• DRR - Cpptraj: Action is now a pure abstract base class. Update some of the help functions.

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Commits on Oct 19, 2012

• DRR - Cpptraj: Add all the actions

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Commits on Oct 16, 2012

• DRR - Cpptraj: Remove useMass from Action - place it only in actions that use/need it.

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Commits on Sep 12, 2012

• DRR - Cpptraj: Get rid of unnecessary box routines from Frame. Frame::bAddress() should only be used when reading/writing box information, box info should be accessed using the BoxX() BoxY() and Bo…

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Commits on Sep 10, 2012

• DRR - Cpptraj: Move all distance and angle routines to outside of Frame.

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Commits on Aug 17, 2012

• DRR - Cpptraj: Fix long-standing issue with ArgList where the getString/getMask functions would return a (char*) cast of (const char*), which is bad practice and potentially dangerous. These routin…

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Commits on Aug 14, 2012

• DRR - Cpptraj: Change Frame to STL.

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