!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of AA types (at present only natural AA's will be handled
- integer,parameter :: ntyp=24,ntyp1=ntyp+1
- integer,dimension(5) :: ntyp_molec=(/24,5,0,0,5/),ntyp1_molec=(/25,6,0,0,6/)
+ 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 = &
- (/'DD ','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS',&
+ 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',&
'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',&
'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',&
'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',&
- 'AIB','ABU','D ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ 'AIB','ABU','PTR','TPO','SEP','D ',&
+ ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ', &
+ ' ',' ',' ',&
' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
' ',' ',' ',' ',' ',' ',&
- 'A ','G ','C ','T ','U ','X ',&
- ' ',' ',' ',' ',' ',' ',' ',' ',' ',' ',&
+ '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 = &
- (/'z','z','z','z','z','p','k','r','h','d','e','n','q','s',&
+ 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','X'/)
+ 'S','Q','N','E','D','H','R','K','P',&
+ 'z','z','z','z','z','z','z','X'/),(/ntyp11/))
! character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
! (/'A','G','C','T','U','X'/)
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
! Number of energy components
- integer,parameter :: n_ene=38
+ integer,parameter :: n_ene=49
integer :: n_ene2=2*n_ene
!-----------------------------------------------------------------------------
! common.names
"ELT "," "," ","ETUBE ",&
"EVDWPP ","EESPP ","EVDWPSB ","EESPSB ","EVDWSB ",&
"EESSB ","ESTR ","EBE ","ESBLOC ","ETORS ",&
- "ETORSD ","ECORR ","ECORR3 " /)
+ "ETORSD ","ECORR ","ECORR3 ","NULL ","NULL ",&
+ "ECATPROT ","ECATCAT ","NULL ","NULL ","NULL ",&
+ "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 "/)
+ (/"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 = &
(/1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,16,15,17,20,21,22,23,24,25,&
- 26,27,28,29,30,31,32,33,34,35,36,37,38/)
-
+ 26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
+ 48,49/)
+ character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
!#endif
!-----------------------------------------------------------------------------
!-----------------------------------------------------------------------------
projects / unres4.git / blobdiff