To read and write restart file. More...
Functions/Subroutines | |
subroutine | read_restart (p_record, tab_prot, type_calc, filename, io_restart, account_occur, opt_nb_types) |
Read all restart files and associate to p_record. More... | |
subroutine | restart_origin_conf (p_record, tab_prot) |
Case when a restart is not given, generate one from the pbd files. More... | |
subroutine | write_restart (p_record, io_restart) |
Write restart. More... | |
To read and write restart file.
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References (see also http://mcm.h-its.org/sda7/doc/doc_sda7/references.html):
Brownian dynamics simulation of protein-protein diffusional encounter.
(1998) Methods, 14, 329-341.
Authors: M.Martinez, N.J.Bruce, J.Romanowska, D.B.Kokh, P.Mereghetti, R.R.Gabdoulline, M. Ozboyaci, S.Richter and R.C.Wade
subroutine read_restart | ( | type ( record ), pointer | p_record, |
type ( array_protein_type ), target | tab_prot, | ||
type ( type_calculation ) | type_calc, | ||
character (128) | filename, | ||
integer | io_restart, | ||
logical | account_occur, | ||
integer, intent(in), optional | opt_nb_types | ||
) |
Read all restart files and associate to p_record.
Read all restart files for all type of calculations ( complexes or trajectories )
In ascii or binary format
p_record | : pointer ( of type record ) to which associate the restart |
tab_prot | : instance of protein |
type_calc | : instance of type_calculation |
filename | : name of the restart file |
io_restart | : file descriptor of the file |
account_occur | : if occurence must be taken into account ( used by sda_koff ) |
opt_nb_types | : optional indicates the number of different types of solutes |
subroutine restart_origin_conf | ( | type ( record ), pointer | p_record, |
type ( array_protein_type ), target | tab_prot | ||
) |
Case when a restart is not given, generate one from the pbd files.
Used only by sda_koff and sda_energy at the moment
p_record | : pointer ( of type record ) to which associate the restart |
tab_prot | : instance of protein |
subroutine write_restart | ( | type ( record ) | p_record, |
integer | io_restart | ||
) |
Write restart.
Final step for sdamm
p_record | : pointer on the record to write into file |
io_restart | : file descriptor of the output file |