Don't strip input state file in GROMACS (pre-2024)

GROMACS Mdrun needs a special extension .dat incompatible with colvarmodule. Revert commit efac865
Colvars · Dec 8, 2023 · 8f40a7a · 8f40a7a
1 parent 351bfd2
commit 8f40a7a
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Showing 4 changed files with 4 additions and 8 deletions.
diff --git 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
@@ -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
@@ -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
@@ -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