correction for gfortran

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

diff --git a/source/unres/data/names.f90 b/source/unres/data/names.f90
index dc8b2e1..c2d8b58 100644 (file)
--- a/source/unres/data/names.f90
+++ b/source/unres/data/names.f90
@@ -2,8 +2,8 @@
 !-----------------------------------------------------------------------------
 !-----------------------------------------------------------------------------
 ! 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 :: 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,parameter ::maxmolec=5
 
 !-----------------------------------------------------------------------------
@@ -15,44 +15,52 @@
 !-----------------------------------------------------------------------------
 !      block data nazwy
 !el      allocate(restyp(-ntyp1:ntyp1))        !(-ntyp1:ntyp1)
-        character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = &
-        (/'DD ','DAU','DAI','DDB','DSM','DPR','DLY','DAR','DHI','DAS',&
+        character(len=3),dimension(-ntyp1:ntyp1,maxmolec) :: restyp = reshape(&
+        (/'DD ','DDX','DDY','DDZ','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','PTR','TPO','SEP','D  ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
+       '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ',&
-       'A  ','G  ','C  ','T  ','U  ','X  ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       'A  ','G  ','C  ','T  ','U  ','X  ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
+       '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
+       '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ', &
+       '   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
+       '   ','   ','   ','   ','   ','   ',&
+       'NA+','MG2','K+ ','CA2','CL-','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
-       '   ','   ','   ','   ','   ','   ',&
-       'NA+','MG2','K+ ','CA2','CL-',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   ',&
        '   ','   ','   ','   ','   ','   ','   ','   ','   ','   '&
-       /)
+       /),(/ntyp11,maxmolec/))
 !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',&
+        character(len=1),dimension(-ntyp1:ntyp1) :: onelet = reshape(&
+        (/'z','z','z','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'/)
+        'S','Q','N','E','D','H','R','K','P',&
+        'z','z','z','z','z','z','z','X'/),(/ntyp11/))
 !        character(len=1),dimension(ntyp1_nucl) :: restyp_nucl = &
 !        (/'A','G','C','T','U','X'/)
 
@@ -91,15 +99,15 @@
         "ESCBASE   ","EPEPBASE  ","ESCPHO    ","EPEPPHO   "/)
 
       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     ",&
-        "WCATPROT  ","WCATCAT   ","WNULL    ","WNULL      ","WNULL     ",&
-        "WSCBASE   ","WPEPBASE  ","WSCPHO   ","WPEPPH O   "/)
+      (/"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     ",&
+        "WCATPROT  ","WCATCAT   ","WNULL     ","WNULL     ","WNULL     ",&
+        "WSCBASE   ","WPEPBASE  ","WSCPHO    ","WPEPPHO   "/)
 
       integer :: nprint_ene = 21
       integer,dimension(n_ene) :: print_order = &