X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fdata%2Fnames.f90;h=c2d8b5804a39b9ab89cd0cd28177cf39e931f40b;hb=fe0a8e52832b7703fb74f8b6909871fc17047a02;hp=97eb2d056ad4eaa7f503971b23bec14e8010c617;hpb=bbbdc8e18680625d3004f414aec255e9ca7b7353;p=unres4.git diff --git a/source/unres/data/names.f90 b/source/unres/data/names.f90 index 97eb2d0..c2d8b58 100644 --- a/source/unres/data/names.f90 +++ b/source/unres/data/names.f90 @@ -2,8 +2,8 @@ !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! 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 !----------------------------------------------------------------------------- @@ -15,51 +15,59 @@ !----------------------------------------------------------------------------- ! 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 @@ -86,23 +94,28 @@ "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 !----------------------------------------------------------------------------- !-----------------------------------------------------------------------------