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
(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)') &
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
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)
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,&
!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)
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)