Ignore:
Timestamp:
Apr 23, 2021, 8:34:11 PM (5 years ago)
Author:
Frederik Heber <frederik.heber@…>
Branches:
Candidate_v1.7.0, stable
Children:
ef0f8f
Parents:
addb51
git-author:
Frederik Heber <frederik.heber@…> (10/03/20 21:20:26)
git-committer:
Frederik Heber <frederik.heber@…> (04/23/21 20:34:11)
Message:

Extending PairCorrelation to correlate element and set of atoms.

  • one may also correlate an element with a selected set of atoms.
  • TEST: Added regression test case.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/AnalysisAction/PairCorrelationAction.def

    raddb51 rd9e1d1  
    2929#define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(0.5))(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(NOPARAM_DEFAULT)(PARAM_DEFAULT(false))
    3030#define paramvalids \
    31 (STLVectorValidator< std::vector<const element *> >(2,2, ElementValidator())) \
     31(STLVectorValidator< std::vector<const element *> >(1,2, ElementValidator())) \
    3232(BoxLengthValidator()) \
    3333(BoxLengthValidator()) \
    … …  
    4545
    4646// finally the information stored in the ActionTrait specialization
    47 #define DESCRIPTION "pair correlation analysis between two elements"
     47#define DESCRIPTION "pair correlation analysis between all atoms of two given elements, or between the selected atoms and the atoms of the single given element"
    4848#define SHORTFORM "C"
Note: See TracChangeset for help on using the changeset viewer.