From 8f40a7a5e09fe0e7aaca1ef8f0f48cb515d370ad Mon Sep 17 00:00:00 2001 From: Hubert Date: Fri, 8 Dec 2023 15:19:33 +0100 Subject: [PATCH] Don't strip input state file in GROMACS (pre-2024) GROMACS Mdrun needs a special extension .dat incompatible with colvarmodule. Revert commit efac865ce0 --- gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp | 3 +-- gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp | 3 +-- gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp | 3 +-- gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp | 3 +-- 4 files changed, 4 insertions(+), 8 deletions(-) diff --git a/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp index 80d1d506f..a2203f562 100644 --- a/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp +++ b/gromacs/gromacs-2020.x/colvarproxy_gromacs.cpp @@ -88,8 +88,7 @@ void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step,gmx_mtop_t *mtop, { colvars_restart = true; input_prefix_str = filename_restart; - input_prefix_str.erase(input_prefix_str.rfind(".dat")); - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state")); + // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension. } // Retrieve masses and charges from input file diff --git a/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp index 01d513034..0dfaac12a 100644 --- a/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp +++ b/gromacs/gromacs-2021.x/colvarproxy_gromacs.cpp @@ -87,8 +87,7 @@ void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step,gmx_mtop_t *mtop, { colvars_restart = true; input_prefix_str = filename_restart; - input_prefix_str.erase(input_prefix_str.rfind(".dat")); - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state")); + // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension. } // Retrieve masses and charges from input file diff --git a/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp index 7e8f253b9..07cc387a9 100644 --- a/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp +++ b/gromacs/gromacs-2022.x/colvarproxy_gromacs.cpp @@ -87,8 +87,7 @@ void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step, const gmx_mtop_t &m { colvars_restart = true; input_prefix_str = filename_restart; - input_prefix_str.erase(input_prefix_str.rfind(".dat")); - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state")); + // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension. } // Retrieve masses and charges from input file diff --git a/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp b/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp index b3ed1fd11..3a3cd1d08 100644 --- a/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp +++ b/gromacs/gromacs-2023.x/colvarproxy_gromacs.cpp @@ -87,8 +87,7 @@ void colvarproxy_gromacs::init(t_inputrec *ir, int64_t step, const gmx_mtop_t &m { colvars_restart = true; input_prefix_str = filename_restart; - input_prefix_str.erase(input_prefix_str.rfind(".dat")); - input_prefix_str.erase(input_prefix_str.rfind(".colvars.state")); + // Don't strip the input_prefix_str because colvarmodule.cpp doesn't know that restart file from GROMACS needs the .dat extension. } // Retrieve masses and charges from input file