!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of AA types (at present only natural AA's will be handled
- integer,parameter :: ntyp=27,ntyp1=ntyp+1
+ integer,parameter :: ntyp=27,ntyp1=ntyp+1,ntyp11=2*ntyp1+1
integer,dimension(5) :: ntyp_molec=(/27,5,0,0,5/),ntyp1_molec=(/28,6,0,0,6/)
integer,parameter ::maxmolec=5
!-----------------------------------------------------------------------------
! block data nazwy
!el allocate(restyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
- character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = &
+ character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = reshape(&
(/'DD ','DDX','DDY','DDZ','DAU','DAI','DDB','DSM','DPR','DLY', &
'DAR','DHI','DAS',&
'DGL','DSG','DGN','DSN','DTH',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
'A ','G ','C ','T ','U ','X ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
+ ' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
+ ' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
+ ' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ ' ',' ',' ',' ',' ',' ',&
+ 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',&
- 'NA+','MG2','K+ ','CA2','CL-',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' '&
- /)
+ /),(/ntyp11,maxmolec/))
!el allocate(onelet(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
- character(len=1),dimension(-ntyp1:ntyp1) :: onelet = &
+ character(len=1),dimension(-ntyp1:ntyp1) :: onelet = reshape(&
(/'z','z','z','z','z','z','z','z',&
'p','k','r','h','d','e','n','q','s',&
't','g','a','y','w','v','l','i','f','m','c','x',&
'C','M','F','I','L','V','W','Y','A','G','T',&
'S','Q','N','E','D','H','R','K','P',&
- 'z','z','z','z','z','z','z','X'/)
+ 'z','z','z','z','z','z','z','X'/),(/ntyp11/))
! character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
! (/'A','G','C','T','U','X'/)
"ESCBASE ","EPEPBASE ","ESCPHO ","EPEPPHO "/)
character(len=10),dimension(n_ene) :: wname = &
- (/"WSC ","WSCP ","WELEC" ,"WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
- "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
- "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
- "WLT "," "," ","WTUBE " ,&
- "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
- "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
- "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
- "WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
- "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
+ (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",&
+ "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",&
+ "WHPB ","WVDWPP ","WSCP14 ","WBOND ","WSCCOR ","WDIHC ","WSC ",&
+ "WLT "," "," ","WTUBE " ,&
+ "WVDWPP ","WELPP ","WVDWPSB ","WELPSB ","WVDWSB ",&
+ "WELSB ","WBOND ","WANG ","WSBLOC ","WTOR ",&
+ "WTORD ","WCORR ","WCORR3 ","WNULL ","WNULL ",&
+ "WCATPROT ","WCATCAT ","WNULL ","WNULL ","WNULL ",&
+ "WSCBASE ","WPEPBASE ","WSCPHO ","WPEPPHO "/)
integer :: nprint_ene = 21
integer,dimension(n_ene) :: print_order = &