update from devel (crest-lab#268)

* Move one cleanup statement * Change to csv parser --------- Signed-off-by: Philipp Pracht <[email protected]>
grimme-lab · Feb 18, 2024 · 9967345 · 9967345
1 parent a335e5e
commit 9967345
Show file tree

Hide file tree

Showing 2 changed files with 7 additions and 5 deletions.
diff --git a/src/algos/ConfSolv.F90 b/src/algos/ConfSolv.F90
@@ -405,7 +405,7 @@ subroutine confsolv_dump_gsoln(nall,ncol,gsoln,mapping,headers)
     real(wp) :: dum
     open(newunit=ich,file='confsolv.dat')
     do i = 1,nall
-      k = mapping(i)+2
+      k = mapping(i)+1
       write(ich,'(f15.8,1x,a)') gsoln(i),trim(headers(k))
     end do
     close(ich)
@@ -479,6 +479,7 @@ subroutine confsolv_request(ensname,nall,ncpus,gsoln,io)
   !> pass the user-defined solvents-csv, or do a single solvent
   if (allocated(cs_solvfile)) then
     write (stdout,'(2x,a,a)') 'Requested ΔΔGsoln for solvents in ',cs_solvfile
+    call parse_csv_file_column(cs_solvfile,1,headers)
   else
     if (allocated(cs_solvent).and.allocated(cs_smiles)) then
       write (stdout,'(2x,a,a,3a)') 'Requested ΔΔGsoln for ',cs_solvent,' (SMILES: ',trim(cs_smiles),')'
@@ -487,6 +488,7 @@ subroutine confsolv_request(ensname,nall,ncpus,gsoln,io)
       write (stdout,'(2x,a,a,a)') 'Requested ΔΔGsoln for ',cs_solvent,' (trying to find SMILES ...)'
       call cs_write_solvent_csv(cs_solvent)
     end if
+    allocate(headers(2), source=trim(cs_solvent))
   end if
   write (stdout,'(2x,a,a)') 'Processing ensemble file ',trim(ensname)
 
@@ -533,9 +535,8 @@ subroutine confsolv_request(ensname,nall,ncpus,gsoln,io)
   call parse_csv_allcolumns('confsolv.csv',data,cols=ncol,rows=nrow)
   write (stdout,*) 'done.'
   if (nrow == nall) then
-    allocate(mapping(nall))
+    if(.not.allocated(mapping)) allocate(mapping(nall))
     call confsolv_select_gsoln(nall,ncol,data,gsoln,mapping)
-    call parse_csv_file_row('confsolv.csv',1,headers)
     call confsolv_dump_gsoln(nall,ncol,gsoln,mapping,headers) 
   else
     write (stdout,'(a)') '**ERROR** dimension mismatch in confsolv_request'

diff --git a/src/parsing/parse_csv.f90 b/src/parsing/parse_csv.f90
@@ -166,9 +166,10 @@ subroutine parse_csv_file_rownumber(fname,getrow,row)
 
     if (debug) write (*,*) 'trying to get row elements',getrow
     if (getrow > 0.and.getrow <= nrow) then
+      write(*,*) ncol,l
       do i = 1,ncol
-        !if (debug) write(*,*) file%line(i)
-        row(i) = get_column_element(file%line(getrow),i)
+        write(*,*) trim(get_column_element(file%line(getrow),i) )
+        !row(i) = get_column_element(file%line(getrow),i)
         if (debug) write (*,*) trim(row(i))
       end do
     end if