Acessing the function of source file (C++) in the python script

[Avishek Kumar]

Hi,

Is there a possibility of accessing the function introduced in source file (C++) via python script. Earlier in HOOMD v2.7.0, I had introduced some function in Neighbourlist.cc Code and accordingly made changes in Neighbourlist.h file, which was successfully built. Now using python script, I was able to initialize the variable of the function (through cpp_nlist). For example I was doing something like this:

nl_functional=hoomd.md.nlist.tree(r_buff=0.0)
nl_functional.cpp_nlist.arbitaryFunction(...)

The arbitaryFunction() is declared in Neighbourlist.cc file. The main objective of doing this is to modify the neighbourlist array within the simulation, i.e., h_nlist array. 

Can we do something like this in HOOMD v4.1.0. Please guide me.

Regards,

Avishek

[Joshua Anderson]

Avishek,

Anything is possible. You might start by reviewing the ARCHITECTURE.md file which documents the code architecture, or by looking at some of the Python code in HOOMD.

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Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

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[Avishek Kumar Avishek Kumar]

Thanks Joshua for helping me. But could you help me in understanding how I should proceed in calling some arbitrary C++ function within the source code through a Python script? A small guidance might help me in understanding.

Is there some way of modifying the neighbor list array in HOOMD4 in between the simulation? 

Regards, 

Avishek

To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/00FBCEDB-5657-4B26-833D-2DE6CA5E4621%40umich.edu.

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Avishek Kumar

PhD Scholar,

IITB-Monash Research Academy.

[Joshua Anderson]

Avishek,

Please read the **extensive** documentation that we have provided in ARCHITECTURE.md and in the docstrings of all the Python classes.

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Joshua A. Anderson, Ph.D.

Research Area Specialist, Chemical Engineering, University of Michigan

To view this discussion on the web visit https://groups.google.com/d/msgid/hoomd-users/CACpbdm%2BMutrPUCygJijDmnQASfFWwjBrbpwoOBT6UhErB9-taA%40mail.gmail.com.