Add scripting functions for output

Colvars · Aug 27, 2024 · 0181ba4 · 0181ba4
1 parent 7df9a43
commit 0181ba4
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Showing 3 changed files with 35 additions and 6 deletions.
diff --git a/src/colvarscript_commands.h b/src/colvarscript_commands.h
@@ -570,15 +570,12 @@ CVSCRIPT(cv_resetindexgroups,
          )
 
 CVSCRIPT(cv_save,
-         "Change the prefix of all output files and save them",
+         "Save the current state to a restart file with the given prefix",
          1, 1,
-         "prefix : string - Output prefix with trailing \".colvars.state\" gets removed)",
+         "prefix : string - Output prefix (trailing \".colvars.state\" gets removed)",
          std::string const prefix =
            cvm::state_file_prefix(script->obj_to_str(script->get_module_cmd_arg(0, objc, objv)));
-         int error_code = script->proxy()->set_output_prefix(prefix);
-         error_code |= script->module()->setup_output();
-         error_code |= script->module()->write_restart_file(prefix + ".colvars.state");
-         error_code |= script->module()->write_output_files();
+         int error_code = script->module()->write_restart_file(prefix + ".colvars.state");
          return error_code;
          )
 
@@ -590,6 +587,22 @@ CVSCRIPT(cv_savetostring,
          return script->module()->write_restart_string(script->modify_str_result());
          )
 
+CVSCRIPT(cv_outputprefix,
+         "Get/set the prefix for all output files",
+         0, 1,
+         "prefix : string - Output prefix (trailing \".colvars.state\" gets removed)",
+         char const *argstr =
+           script->obj_to_str(script->get_module_cmd_arg(0, objc, objv));
+         if (argstr) {
+           std::string const prefix = cvm::state_file_prefix(argstr);
+           cvm::log("SETTING PREFIX TO " + prefix);
+           return cvm::proxy->set_output_prefix(prefix);
+         } else {
+           script->set_result_str(cvm::output_prefix());
+           return COLVARS_OK;
+         }
+         )
+
 CVSCRIPT(cv_targettemperature,
          "Get/set target temperature, overriding internally what the MD engine reports\n"
          "T : float - Current target temperature in K",

diff --git a/src/colvarscript_commands_bias.h b/src/colvarscript_commands_bias.h
@@ -164,6 +164,21 @@ CVSCRIPT(bias_savetostring,
          return this_bias->write_state_string(script->modify_str_result());
          )
 
+CVSCRIPT(bias_writeoutput,
+         "Write output data into files with the given prefix",
+         1, 1,
+         "prefix : string - Prefix for the output files of this bias",
+         std::string const prefix =
+          cvm::state_file_prefix(script->obj_to_str(script->get_bias_cmd_arg(0, objc, objv)));
+         std::string prefix_bak = cvm::output_prefix();
+         cvm::proxy->set_output_prefix(prefix);
+         this_bias->setup_output();
+         int error_code = this_bias->write_output_files();
+         cvm::proxy->set_output_prefix(prefix_bak);
+         this_bias->setup_output();
+         return error_code;
+         )
+
 CVSCRIPT(bias_set,
          "Set the given feature of this bias to a new value",
          2, 2,

diff --git a/tests/unittests/embedded_tcl.cpp b/tests/unittests/embedded_tcl.cpp
@@ -19,6 +19,7 @@ extern "C" int main(int argc, char *argv[]) {
     return 1;
   }
 
+  proxy->tcl_run_script("puts \"(Tcl) This is Tcl version [info tclversion]\"");
   proxy->tcl_run_script("puts \"(Tcl) Currently defined variables:\n(Tcl) [info vars]\"");
   proxy->tcl_run_script("puts \"(Tcl) Currently defined procedures:\n(Tcl) [info procs]\"");