Fix check for outputting density file from estar

nrc-cnrc · Mar 2, 2023 · ec0edbb · ec0edbb
1 parent 110b848
commit ec0edbb
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Showing 4 changed files with 10 additions and 10 deletions.
diff --git a/HEN_HOUSE/estar/estarMainCalc.cpp b/HEN_HOUSE/estar/estarMainCalc.cpp
@@ -119,8 +119,7 @@ int estarCalculation(int isCompound, int NEP, float mediaDensity, string *elemen
     fc = getDataFromFormulae(knmat, rho, elementArray, massFraction, numOfAtoms, NEP, mediaNum);
     cout << "\n";
 
-    if (*ipotval != -1) {
-        assert(*ipotval>=0 && "Ivalue must be non-negative");
+    if (*ipotval >= 0) {
         fc.pot = *ipotval;
         cout << "For medium " << mediaNum << " I-value (eV) given in egsinp file is " << fc.pot << "\n";
     }

diff --git a/HEN_HOUSE/makefiles/standard_makefile b/HEN_HOUSE/makefiles/standard_makefile
@@ -86,8 +86,8 @@ failed_message = "______Operation failed______"
 $(EXECUTABLE): $(FORTRAN_FILE).$(FEXT) $(EGS_EXTRA_OBJECTS) $(EXE_DIR) compare
 	@echo $(empty)
 	@echo $(empty)
-	@echo "Fortran compiling $(FORTRAN_FILE).$(FEXT) using flags '$(EGS_EXTRA_FLAGS) $(FCFLAGS) $(OPTLEVEL_F)' and extra objects/libs '$(EGS_EXTRA_OBJECTS) $(ESTAR_DIR)estarPreProcess.cpp -lstdc++ $(EGS_EXTRA_LIBS)'"
-	@$(F77) $(EGS_EXTRA_FLAGS) $(FCFLAGS) $(OPTLEVEL_F) $(COMPILE_TIME) $(GIT_HASH) $(FOUT)$@ $(FORTRAN_FILE).$(FEXT) $(EGS_EXTRA_OBJECTS) $(ESTAR_DIR)estarPreProcess.cpp -std=c++11 $(F77_CPP_LINKER) $(EGS_EXTRA_LIBS)
+	@echo "Fortran compiling $(FORTRAN_FILE).$(FEXT) using flags '$(EGS_EXTRA_FLAGS) $(FCFLAGS) $(OPTLEVEL_F)' and extra objects/libs '$(EGS_EXTRA_OBJECTS) $(ESTAR_DIR)estarPreProcess.cpp $(F77_CPP_LINKER) $(EGS_EXTRA_LIBS)'"
+	@$(F77) $(EGS_EXTRA_FLAGS) $(FCFLAGS) $(OPTLEVEL_F) $(COMPILE_TIME) $(GIT_HASH) $(FOUT)$@ $(FORTRAN_FILE).$(FEXT) $(EGS_EXTRA_OBJECTS) $(ESTAR_DIR)estarPreProcess.cpp $(F77_CPP_LINKER) $(EGS_EXTRA_LIBS)
 # The line of code above was originally:
 # @$(F77) $(EGS_EXTRA_FLAGS) $(FCFLAGS) $(OPTLEVEL_F) $(FOUT)$@ $(FORTRAN_FILE).$(FEXT) $(EGS_EXTRA_OBJECTS) $(EGS_EXTRA_LIBS) 2>&1
 # The '2>&1' gives a compilation error when running in windows and thus this has been removed.

diff --git a/HEN_HOUSE/specs/all_common.spec b/HEN_HOUSE/specs/all_common.spec
@@ -70,7 +70,7 @@ ESTAR_ROUTINE = $(ESTAR_MODULES)routine$(DSEP)
 ESTAR_S_HELPERS = $(ESTAR_MODULES)solverHelpers$(DSEP)
 
 # ESTAR linking keyword
-F77_CPP_LINKER = -lstdc++
+F77_CPP_LINKER = -lstdc++ -std=c++11
 
 # Utilities coming with EGSnrc
 #

diff --git a/HEN_HOUSE/src/get_media_inputs.mortran b/HEN_HOUSE/src/get_media_inputs.mortran
@@ -674,7 +674,7 @@ $INTEGER  ival,ival_media,ival_medfile,i,j,k,ival_ae,ival_ue,ival_ap,ival_up,
 $REAL ecut_min, pcut_min;
 
 $LOGICAL  medfile_specified,densityfile_specified,elements_specified,
-          outfile_specified($MXMED), densityoutputfile_specified;
+          outfile_specified($MXMED), densityoutputfile_specified($MXMED);
 $LOGICAL  iunrst_specified,stern_specified,iaprim_specified,
           gasp_specified,rho_specified,start_delim_found,end_delim_found,
           spec_by_pz,spec_by_rhoz,df_if_elem_mismatch($MXMED),
@@ -722,7 +722,7 @@ $TYPE asym_df($MXEL);
 data blank/' '/;
 
 save medfile_specified,material_file,df_if_elem_mismatch,df_if_rho_mismatch,
-     spoutput_file,outfile_specified;
+     spoutput_file,outfile_specified,densityoutputfile_specified;
 
 REPLACE {$WRITE_MEDERR(#)} WITH {
 ;
@@ -904,6 +904,7 @@ DO i=1,NMED[
    bulkdensity_specified=.false.;
    localdensity_specified=.false.;
    ipot_specified=.false.;
+   densityoutputfile_specified(i)=.false.;
    densityfile_specified=.false.;
    stern_specified=.false.;
    iunrst_specified=.false.;
@@ -1088,7 +1089,7 @@ DO i=1,NMED[
    CALL GET_INPUT;
    IF(error_flags(ival_densityoutputfile)=0)[
        density_outputfile=char_value(ival_densityoutputfile,1);
-       densityoutputfile_specified=.true.;
+       densityoutputfile_specified(i)=.true.;
        $WRITE_MEDERR(' Density correction file will be output.');
    ]
 
@@ -1676,7 +1677,7 @@ DO i=1,NMED[
        inpdensity_file(i)=density_file;
 
        "Only output the density correction file for the first job if parallel"
-       IF(densityoutputfile_specified &
+       IF(densityoutputfile_specified(i) &
             (n_parallel=0 | i_parallel=first_parallel)) [
          outdensity_file(i)=density_outputfile;
        ]
@@ -1737,7 +1738,7 @@ DO i=1,nmed[
   write(ounit,'(a,i5)')'  iunrst: ',iunrst(i);
   write(ounit,'(a,i5)')'  iaprim: ',iaprim(i);
   write(ounit,'(a,1p,e14.5,a)')'    gasp: ',inpgasp(i),' atm.';
-  IF(epstfl(i)~=1)[
+  IF(epstfl(i)~=1 & densityoutputfile_specified(i))[
     write(ounit,*)' output density correction file: ',
         $cstring(outdensity_file(i));
   ]