working SC-base energy

[unres4.git] / source / unres / data / names.f90

diff --git a/source/unres/data/names.f90 b/source/unres/data/names.f90
index 7885f0b..5803edc 100644 (file)
--- a/source/unres/data/names.f90
+++ b/source/unres/data/names.f90
@@ -3,6 +3,9 @@
 !-----------------------------------------------------------------------------
 ! 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 ::maxmolec=5
+
 !-----------------------------------------------------------------------------
 ! common.names
 !      common /names/
@@ -12,23 +15,51 @@
 !-----------------------------------------------------------------------------
 !      block data nazwy
 !el      allocate(restyp(-ntyp1:ntyp1))        !(-ntyp1:ntyp1)
-        character(len=3),dimension(-ntyp1:ntyp1) :: restyp = &
+        character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: 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  '/)
+       'AIB','ABU','D  ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ',&
+       'A  ','G  ','C  ','T  ','U  ','X  ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ',&
+       'NA+','MG2','K+ ','CA2','CL-',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   '&
+       /)
 !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'/)
+!        character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
+!        (/'A','G','C','T','U','X'/)
+
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
 ! Number of energy components
-      integer,parameter :: n_ene=25
+      integer,parameter :: n_ene=46
       integer :: n_ene2=2*n_ene
 !-----------------------------------------------------------------------------
 ! common.names
@@ -52,17 +83,30 @@
         "ECORR6    ","EELLO     ","ETURN3    ","ETURN4    ","ETURN6    ",&
         "EBE bend  ","ESC SCloc ","ETORS     ","ETORSD    ","EHPB      ","EVDWPP    ",&
         "EVDW2_14  ","ESTR      ","ESCCOR    ","EDIHC     ","EVDW_T    ",&
-        "ELT       ","          ","         ","ETUBE      " /)
+        "ELT       ","          ","          ","ETUBE     ",&
+        "EVDWPP    ","EESPP     ","EVDWPSB   ","EESPSB    ","EVDWSB    ",&
+        "EESSB     ","ESTR      ","EBE       ","ESBLOC    ","ETORS     ",&
+        "ETORSD    ","ECORR     ","ECORR3    ","NULL      ","NULL      ",&
+        "ECATPROT  ","ECATCAT   ","NULL      ","NULL      ","NULL      ",&
+        "ESCBASE   "/)
 
       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      " /)
+        "WLT       ","          ","         ","WTUBE      " ,&
+        "WVDWPP    ","WELPP     ","WVDWPSB  ","WELPSB     ","WVDWSB    ",&
+        "WELSB     ","WBOND     ","WANG     ","WSBLOC     ","WTOR      ",&
+        "WTORD     ","WCORR     ","WCORR3   ","WNULL      ","WNULL     ",&
+        "WCATPROT  ","WCATCAT   ","WNULL    ","WNULL      ","WNULL     ",&
+        "WSCBASE   "/)
 
       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/)
+         (/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,&
+         26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46/)
+
+      character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
 !#endif
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------