From: Cezary Czaplewski <czarek@chem.univ.gda.pl>
Date: Tue, 14 Feb 2017 05:13:11 +0000 (+0100)
Subject: corrections from emilial
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=726f5567e5b296dfadb884e2db91562c1a46536c;p=unres4.git

corrections from emilial
---

diff --git a/source/unres/io_config.f90 b/source/unres/io_config.f90
index 490ecad..393bfa4 100644
--- a/source/unres/io_config.f90
+++ b/source/unres/io_config.f90
@@ -2541,6 +2541,14 @@
         enddo
         endif
       endif
+!el kontrola nres w pliku inputowym WHAM-a w porownaniu z wartoscia wczytana z pliku pdb
+#ifdef WHAM_RUN
+      if (nres.ne.nres0) then
+        write (iout,*) "Error: wrong parameter value: NRES=",nres,&
+                       " NRES0=",nres0
+        stop "Error nres value in WHAM input"
+      endif
+#endif
 !---------------------------------
 !el reallocate tables
 !      do i=1,maxres/3
@@ -2620,6 +2628,7 @@
           (c(j,ires+nres),j=1,3)
       enddo
       endif
+! znamy już nres wiec mozna alokowac tablice
 ! Calculate internal coordinates.
       if(me.eq.king.or..not.out1file)then
        write (iout,'(a)') &
diff --git a/source/wham/io_wham.f90 b/source/wham/io_wham.f90
index eaea35f..23530b6 100644
--- a/source/wham/io_wham.f90
+++ b/source/wham/io_wham.f90
@@ -1929,7 +1929,7 @@ enddo
         return 1
       endif
       call readi(controlcard,"NPARMSET",nparmset,1)
-write(iout,*)"in read_gen data"
+!elwrite(iout,*)"in read_gen data"
       separate_parset = index(controlcard,"SEPARATE_PARSET").gt.0
       call readi(controlcard,"IPARMPRINT",iparmprint,1)
       write (iout,*) "PARMPRINT",iparmprint
@@ -1938,7 +1938,7 @@ write(iout,*)"in read_gen data"
           nparmset, Max_Parm
         return 1
       endif
-write(iout,*)"in read_gen data"
+!elwrite(iout,*)"in read_gen data"
       call readi(controlcard,"MAXIT",maxit,5000)
       call reada(controlcard,"FIMIN",fimin,1.0d-3)
       call readi(controlcard,"ENSEMBLES",ensembles,0)
@@ -1948,7 +1948,7 @@ write(iout,*)"in read_gen data"
       call multreadi(controlcard,"ISAMPL",isampl,nparmset,1)
       write (iout,*) "MaxSlice",MaxSlice
       call readi(controlcard,"NSLICE",nslice,1)
-write(iout,*)"in read_gen data"
+!elwrite(iout,*)"in read_gen data"
       call flush(iout)
       if (nslice.gt.MaxSlice) then
         write (iout,*) "Error: parameter out of range: NSLICE",nslice,&
@@ -2358,7 +2358,7 @@ write(iout,*)"in read_gen data"
 !el      integer ilen
 !el      external ilen
       integer :: i,j,k
-write(iout,*)"jestesmy w read_compar"
+!elwrite(iout,*)"jestesmy w read_compar"
       call card_concat(controlcard,.true.)
       pdbref=(index(controlcard,'PDBREF').gt.0)
       call reada(controlcard,'CUTOFF_UP',rmscut_base_up,4.0d0)
@@ -2562,8 +2562,9 @@ write(iout,*)"jestesmy w read_compar"
         do i=1,nres
           itype_pdb(i)=itype(i)
         enddo
-write(iout,*)"jestesmy przed readpdb"
+
         call readpdb
+
         do i=1,nres
           iaux=itype_pdb(i)
           itype_pdb(i)=itype(i)