rename

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

diff --git a/source/unres/data/names.F90 b/source/unres/data/names.F90
new file mode 100644 (file)
index 0000000..d5a23a2
--- /dev/null
+++ b/source/unres/data/names.F90
@@ -0,0 +1,66 @@
+      module names
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+! Number of AA types (at present only natural AA's will be handled
+      integer,parameter :: ntyp=24,ntyp1=ntyp+1
+!-----------------------------------------------------------------------------
+! common.names
+!      common /names/
+!el      character(len=3),dimension(:),allocatable :: restyp   !(-ntyp1:ntyp1)
+!el      character(len=1),dimension(:),allocatable :: onelet   !(-ntyp1:ntyp1)
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+!      block data nazwy
+!el      allocate(restyp(-ntyp1:ntyp1))        !(-ntyp1:ntyp1)
+        character(len=3),dimension(-ntyp1:ntyp1) :: 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  '/)
+!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'/)
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+! Number of energy components
+      integer,parameter :: n_ene=21
+      integer :: n_ene2=2*n_ene
+!-----------------------------------------------------------------------------
+! common.names
+!#ifndef WHAM_RUN
+!      common /namterm/
+!      character(len=10),dimension(n_ene) :: ename = &
+!      (/"EVDW SC-SC","EVDW2 SC-p","EES p-p   ","ECORR4    ","ECORR5    ",&
+!        "ECORR6    ","EELLO     ","ETURN3    ","ETURN4    ","ETURN6    ",&
+!        "EBE bend  ","ESC SCloc ","ETORS     ","ETORSD    ","EHPB      ","EVDWPP    ",&
+!        "ESTR      ","EVDW2_14  ","UCONST    ","          ","ESCCOR    "/)
+!      character(len=10),dimension(n_ene) :: wname = &
+!      (/"WSC       ","WSCP      ","WELEC     ","WCORR     ","WCORR5    ","WCORR6    ","WEL_LOC   ",&
+!        "WTURN3    ","WTURN4    ","WTURN6    ","WANG      ","WSCLOC    ","WTOR      ","WTORD     ",&
+!        "WSTRAIN   ","WVDWPP    ","WBOND     ","SCAL14    ","          ","          ","WSCCOR    "/)
+!      integer :: nprint_ene = 20
+!      integer,dimension(n_ene) :: print_order = &
+!         (/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16,21,0/)
+!#else
+      character(len=10),dimension(n_ene) :: ename = &
+      (/"EVDW SC-SC","EVDW2 SC-p","EES p-p   ","ECORR4    ","ECORR5    ",&
+        "ECORR6    ","EELLO     ","ETURN3    ","ETURN4    ","ETURN6    ",&
+        "EBE bend  ","ESC SCloc ","ETORS     ","ETORSD    ","EHPB      ","EVDWPP    ",&
+        "EVDW2_14  ","ESTR      ","ESCCOR    ","EDIHC     ","EVDW_T    "/)
+      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       "/)
+
+      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/)
+!#endif
+!-----------------------------------------------------------------------------
+!-----------------------------------------------------------------------------
+      end module names