reftraj_util Module Reference

Initialize the analysis of trajectories to be done by activating the REFTRAJ ensemble. More...

Functions/Subroutines
subroutine, public	initialize_reftraj (reftraj, reftraj_section, md_env)
	...
subroutine, public	compute_msd_reftraj (reftraj, md_env, particle_set)
	...
subroutine, public	write_output_reftraj (md_env)
	...

Detailed Description

Initialize the analysis of trajectories to be done by activating the REFTRAJ ensemble.

History

Created 10-07 [MI]

Author

MI

Function/Subroutine Documentation

initialize_reftraj()

subroutine, public reftraj_util::initialize_reftraj	(	type(reftraj_type), pointer	reftraj,
		type(section_vals_type), pointer	reftraj_section,
		type(md_environment_type), pointer	md_env
	)

...

Parameters

reftraj	...
reftraj_section	...
md_env	...

History

10.2007 created

Author

MI

Definition at line 81 of file reftraj_util.F.

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compute_msd_reftraj()

subroutine, public reftraj_util::compute_msd_reftraj	(	type(reftraj_type), pointer	reftraj,
		type(md_environment_type), pointer	md_env,
		type(particle_type), dimension(:), pointer	particle_set
	)

...

Parameters

reftraj	...
md_env	...
particle_set	...

History

10.2007 created

Author

MI

Definition at line 327 of file reftraj_util.F.

write_output_reftraj()

subroutine, public reftraj_util::write_output_reftraj

(

type(md_environment_type), pointer

md_env

)

...

Parameters

md_env

...

History

10.2007 created

Author

MI

Definition at line 492 of file reftraj_util.F.

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