Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

[unres4.git] / source / unres / data / names.F90

diff --git a/source/unres/data/names.F90 b/source/unres/data/names.F90
index f901fc1..9bde240 100644 (file)
--- a/source/unres/data/names.F90
+++ b/source/unres/data/names.F90
@@ -3,7 +3,7 @@
 !-----------------------------------------------------------------------------
 ! Number of AA types (at present only natural AA's will be handled
       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,dimension(5) :: ntyp_molec=(/27,5,0,18,6/),ntyp1_molec=(/28,6,0,20,7/)
       integer,parameter ::maxmolec=5
 
 !-----------------------------------------------------------------------------
@@ -27,28 +27,28 @@
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
-       'A  ','G  ','C  ','T  ','U  ','X  ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       'A  ','G  ','C  ','T  ','U  ','X  ','   ','   ','   ',& !9
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',& !9
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',& !10 end of nucleic acid
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&!end of sugars
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       'QDA','QD ','QA ','Q0 ','P5 ','P4 ','P3 ','P2 ','P1 ',&
+       'NDA','ND ','NA ','N0 ','C5 ','C4 ','C3 ','C2 ','C1 ',&
+       'BRA','Z  ','   ','   ','   ','   ','   ','   ','   ','   ',&!end of lipids
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ',&
-       'NA+','MG2','K+ ','CA2','CL-','   ','   ','   ',&
+       '   ','   ','   ','   ','WAT','   ',&
+       'NA+','MG2','K+ ','CA2','CL-','ZN2','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   '&
        /))
@@ -66,7 +66,7 @@
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
 ! Number of energy components
-      integer,parameter :: n_ene=49
+      integer,parameter :: n_ene=57
       integer :: n_ene2=2*n_ene
 !-----------------------------------------------------------------------------
 ! common.names
@@ -95,24 +95,28 @@
         "EESSB     ","ESTR      ","EBE       ","ESBLOC    ","ETORS     ",&
         "ETORSD    ","ECORR     ","ECORR3    ","NULL      ","NULL      ",&
         "ECATPROT  ","ECATCAT   ","NULL      ","NULL      ","NULL      ",&
-        "ESCBASE   ","EPEPBASE  ","ESCPHO    ","EPEPPHO   "/)
+        "ESCBASE   ","EPEPBASE  ","ESCPHO    ","EPEPPHO   ",&
+        "ECATION_NUCL","EHOMOL  ","ELIPBOND  ","ELIPANG   ","ELIPELEC  ",&
+        "ELIPLJ    ","ECATTRAN  ","ECATANG   "/)
 
       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    ","WNULL     ","WNULL     ",&
+        "WVDWPPNUCL","WELPP     ","WVDWPSB   ","WELPSB    ","WVDWSB    ",&
+        "WELSB     ","WBOND_NUCL","WANG_NUCL ","WSBLOC    ","WTOR_NUCL ",&
+        "WTORD_NUCL","WCORR_NUCL","WCORR3_NUC","WNULL     ","WNULL     ",&
         "WCATPROT  ","WCATCAT   ","WNULL     ","WNULL     ","WNULL     ",&
-        "WSCBASE   ","WPEPBASE  ","WSCPHO    ","WPEPPHO   "/)
+        "WSCBASE   ","WPEPBASE  ","WSCPHO    ","WPEPPHO   ","WCATNUCL  ",&
+        "H_CONS    ","WNULL     ","WNULL     ","WNULL     ","WNULL     ",&
+        "WCATTRAN  ","WCATANG   "/)
 
       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,&
          26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,&
-         48,49/)
+         48,49,50,51,52,53,54,55,56,57/)
 
       character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
 !#endif