module names !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! Number of AA types (at present only natural AA's will be handled integer,parameter :: ntyp=24,ntyp1=ntyp+1 !----------------------------------------------------------------------------- ! common.names ! common /names/ !el character(len=3),dimension(:),allocatable :: restyp !(-ntyp1:ntyp1) !el character(len=1),dimension(:),allocatable :: onelet !(-ntyp1:ntyp1) !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! block data nazwy !el allocate(restyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1) character(len=3),dimension(-ntyp1:ntyp1) :: restyp = & (/'DD ','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 '/) !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',& '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'/) !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- ! Number of energy components integer,parameter :: n_ene=21 integer :: n_ene2=2*n_ene !----------------------------------------------------------------------------- ! common.names #ifndef WHAM_RUN ! common /namterm/ character(len=10),dimension(n_ene) :: ename = & (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",& "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",& "ESTR ","EVDW2_14 ","UCONST "," ","ESCCOR "/) character(len=10),dimension(n_ene) :: wname = & (/"WSC ","WSCP ","WELEC ","WCORR ","WCORR5 ","WCORR6 ","WEL_LOC ",& "WTURN3 ","WTURN4 ","WTURN6 ","WANG ","WSCLOC ","WTOR ","WTORD ",& "WSTRAIN ","WVDWPP ","WBOND ","SCAL14 "," "," ","WSCCOR "/) integer :: nprint_ene = 20 integer,dimension(n_ene) :: print_order = & (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/) #else character(len=10),dimension(n_ene) :: ename = & (/"EVDW SC-SC","EVDW2 SC-p","EES p-p ","ECORR4 ","ECORR5 ",& "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ",& "EBE bend ","ESC SCloc ","ETORS ","ETORSD ","EHPB ","EVDWPP ",& "EVDW2_14 ","ESTR ","ESCCOR ","EDIHC ","EVDW_T "/) 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 "/) 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/) #endif !----------------------------------------------------------------------------- !----------------------------------------------------------------------------- end module names