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 c2d8b58..6759345 100644 (file)
--- a/source/unres/data/names.F90
+++ b/source/unres/data/names.F90
@@ -15,7 +15,7 @@
 !-----------------------------------------------------------------------------
 !      block data nazwy
 !el      allocate(restyp(-ntyp1:ntyp1))        !(-ntyp1:ntyp1)
-        character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = reshape(&
+        character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = (&
         (/'DD ','DDX','DDY','DDZ','DAU','DAI','DDB','DSM','DPR','DLY', &
           'DAR','DHI','DAS',&
        'DGL','DSG','DGN','DSN','DTH',&
@@ -29,30 +29,29 @@
        '   ','   ','   ','   ','   ','   ',&
        'A  ','G  ','C  ','T  ','U  ','X  ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
        '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
        'NA+','MG2','K+ ','CA2','CL-','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   '&
-       /),(/ntyp11,maxmolec/))
+       /))
 !el      allocate(onelet(-ntyp1:ntyp1))         !(-ntyp1:ntyp1)
         character(len=1),dimension(-ntyp1:ntyp1) :: onelet = reshape(&
         (/'z','z','z','z','z','z','z','z',&
@@ -67,7 +66,7 @@
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
 ! Number of energy components
-      integer,parameter :: n_ene=49
+      integer,parameter :: n_ene=51
       integer :: n_ene2=2*n_ene
 !-----------------------------------------------------------------------------
 ! common.names
@@ -96,24 +95,26 @@
         "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","H_CONS"/)
 
       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"/)
 
       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/)
 
       character(len=1), dimension(2) :: sugartyp = (/'D',' '/)
 !#endif