working microcanonical for CA2+ protein

[unres4.git] / source / unres / io.f90

diff --git a/source/unres/io.f90 b/source/unres/io.f90
index 8505d11..dbc5ce0 100644 (file)
--- a/source/unres/io.f90
+++ b/source/unres/io.f90
@@ -720,7 +720,7 @@
 !      integer :: rescode
 !      double precision x(maxvar)
       character(len=256) :: pdbfile
-      character(len=320) :: weightcard
+      character(len=800) :: weightcard
       character(len=80) :: weightcard_t!,ucase
 !      integer,dimension(:),allocatable :: itype_pdb   !(maxres)
 !      common /pizda/ itype_pdb
@@ -742,6 +742,7 @@
       allocate(c(3,2*maxres+2)) !(3,maxres2+2) maxres2=2*maxres
       allocate(dc(3,0:2*maxres)) !(3,0:maxres2)
       allocate(itype(maxres,5)) !(maxres)
+      allocate(istype(maxres))
 !
 ! Zero out tables.
 !
@@ -768,6 +769,19 @@
       call reada(weightcard,'WTURN6',wturn6,1.0D0)
       call reada(weightcard,'WSCCOR',wsccor,1.0D0)
       call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
+      call reada(weightcard,'WVDWPP_NUCL',wvdwpp_nucl,1.0D0)
+      call reada(weightcard,'WELPP',welpp,1.0d0)
+      call reada(weightcard,'WVDWPSB',wvdwpsb,1.0d0)
+      call reada(weightcard,'WELPSB',welpsb,1.0D0)
+      call reada(weightcard,'WVDWSB',wvdwsb,1.0d0)
+      call reada(weightcard,'WELSB',welsb,1.0D0)
+      call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
+      call reada(weightcard,'WANG_NUCL',wang_nucl,1.0D0)
+      call reada(weightcard,'WSBLOC',wsbloc,1.0D0)
+      call reada(weightcard,'WTOR_NUCL',wtor_nucl,1.0D0)
+      call reada(weightcard,'WTORD_NUCL',wtor_d_nucl,1.0D0)
+      call reada(weightcard,'WCORR_NUCL',wcorr_nucl,1.0D0)
+      call reada(weightcard,'WCORR3_NUCL',wcorr3_nucl,1.0D0)
       call reada(weightcard,'WBOND',wbond,1.0D0)
       call reada(weightcard,'WTOR',wtor,1.0D0)
       call reada(weightcard,'WTORD',wtor_d,1.0D0)
@@ -783,6 +797,9 @@
       call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
       call reada(weightcard,'TEMP0',temp0,300.0d0)
       if (index(weightcard,'SOFT').gt.0) ipot=6
+      call reada(weightcard,'WBOND_NUCL',wbond_nucl,1.0D0)
+      call reada(weightcard,'WCATCAT',wcatcat,0.0d0)
+      call reada(weightcard,'WCATPROT',wcatprot,0.0d0)
 ! 12/1/95 Added weight for the multi-body term WCORR
       call reada(weightcard,'WCORRH',wcorr,1.0D0)
       if (wcorr4.gt.0.0d0) wcorr=wcorr4
@@ -996,7 +1013,7 @@
 
         do i=1,nres_molec(molec)
           istype(i)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(i,1)=rescode(i,sequence(i,molec)(2:4),iscode,molec)
+          itype(i,1)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
         enddo
        endif
 
@@ -1185,9 +1202,9 @@
       endif
 #endif
       nct=nres
-!d      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1,1).eq.ntyp1) nnt=2
-      if (itype(nres,1).eq.ntyp1) nct=nct-1
+      print *,'NNT=',NNT,' NCT=',NCT
+      if (itype(1,molnum(1)).eq.ntyp1_molec(molnum(1))) nnt=2
+      if (itype(nres,molnum(nres)).eq.ntyp1_molec(molnum(nres))) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file) &
          write (iout,'(a,i3)') 'nsup=',nsup