source/unres/data/names.f90

   1       module names
   2 !-----------------------------------------------------------------------------
   3 !-----------------------------------------------------------------------------
   4 ! Number of AA types (at present only natural AA's will be handled
   5       integer,parameter :: ntyp=24,ntyp1=ntyp+1
   6 !-----------------------------------------------------------------------------
   7 ! common.names
   8 !      common /names/
   9 !el      character(len=3),dimension(:),allocatable :: restyp    !(-ntyp1:ntyp1)
  10 !el      character(len=1),dimension(:),allocatable :: onelet    !(-ntyp1:ntyp1)
  11 !-----------------------------------------------------------------------------
  12 !-----------------------------------------------------------------------------
  13 !      block data nazwy
  14 !el      allocate(restyp(-ntyp1:ntyp1)) !(-ntyp1:ntyp1)
  15         character(len=3),dimension(-ntyp1:ntyp1) :: restyp = &
  16         (/'DD ','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS',&
  17        'DGL','DSG','DGN','DSN','DTH',&
  18        'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER',&
  19        'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR',&
  20        'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','SME','DBZ',&
  21        'AIB','ABU','D  '/)
  22 !el      allocate(onelet(-ntyp1:ntyp1))         !(-ntyp1:ntyp1)
  23         character(len=1),dimension(-ntyp1:ntyp1) :: onelet = &
  24         (/'z','z','z','z','z','p','k','r','h','d','e','n','q','s',&
  25         't','g','a','y','w','v','l','i','f','m','c','x',&
  26         'C','M','F','I','L','V','W','Y','A','G','T',&
  27         'S','Q','N','E','D','H','R','K','P','z','z','z','z','X'/)
  28 !-----------------------------------------------------------------------------
  29 !-----------------------------------------------------------------------------
  30 ! Number of energy components
  31       integer,parameter :: n_ene=21
  32       integer :: n_ene2=2*n_ene
  33 !-----------------------------------------------------------------------------
  34 ! common.names
  35 !#ifndef WHAM_RUN
  36 !      common /namterm/
  37 !      character(len=10),dimension(n_ene) :: ename = &
  38 !      (/"EVDW SC-SC","EVDW2 SC-p","EES p-p   ","ECORR4    ","ECORR5    ",&
  39 !        "ECORR6    ","EELLO     ","ETURN3    ","ETURN4    ","ETURN6    ",&
  40 !        "EBE bend  ","ESC SCloc ","ETORS     ","ETORSD    ","EHPB      ","EVDWPP    ",&
  41 !        "ESTR      ","EVDW2_14  ","UCONST    ","          ","ESCCOR    "/)
  42 !      character(len=10),dimension(n_ene) :: wname = &
  43 !      (/"WSC       ","WSCP      ","WELEC     ","WCORR     ","WCORR5    ","WCORR6    ","WEL_LOC   ",&
  44 !        "WTURN3    ","WTURN4    ","WTURN6    ","WANG      ","WSCLOC    ","WTOR      ","WTORD     ",&
  45 !        "WSTRAIN   ","WVDWPP    ","WBOND     ","SCAL14    ","          ","          ","WSCCOR    "/)
  46 !      integer :: nprint_ene = 20
  47 !      integer,dimension(n_ene) :: print_order = &
  48 !         (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
  49 !#else
  50       character(len=10),dimension(n_ene) :: ename = &
  51       (/"EVDW SC-SC","EVDW2 SC-p","EES p-p   ","ECORR4    ","ECORR5    ",&
  52         "ECORR6    ","EELLO     ","ETURN3    ","ETURN4    ","ETURN6    ",&
  53         "EBE bend  ","ESC SCloc ","ETORS     ","ETORSD    ","EHPB      ","EVDWPP    ",&
  54         "EVDW2_14  ","ESTR      ","ESCCOR    ","EDIHC     ","EVDW_T    "/)
  55       character(len=10),dimension(n_ene) :: wname = &
  56       (/"WSC       ","WSCP      ","WELEC"    ,"WCORR      ","WCORR5    ","WCORR6    ","WEL_LOC   ",&
  57         "WTURN3    ","WTURN4    ","WTURN6   ","WANG       ","WSCLOC    ","WTOR      ","WTORD     ",&
  58         "WHPB      ","WVDWPP    ","WSCP14   ","WBOND      ","WSCCOR    ","WDIHC     ","WSC       "/)
  59
  60       integer :: nprint_ene = 21
  61       integer,dimension(n_ene) :: print_order = &
  62          (/1,2,3,18,11,12,13,14,4,5,6,7,8,9,10,19,16,15,17,20,21/)
  63 !#endif
  64 !-----------------------------------------------------------------------------
  65 !-----------------------------------------------------------------------------
  66       end module names