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

[unres4.git] / source / unres / energy.F90

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 9ba038e..5c9aacf 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -329,8 +329,9 @@
           weights_(41)=wcatcat
           weights_(42)=wcatprot
           weights_(46)=wscbase
-          weights_(47)=wscpho
-          weights_(48)=wpeppho
+          weights_(47)=wpepbase
+          weights_(48)=wscpho
+          weights_(49)=wpeppho
 !          wcatcat= weights(41)
 !          wcatprot=weights(42)
 
@@ -376,8 +377,16 @@
           wcatcat= weights(41)
           wcatprot=weights(42)
           wscbase=weights(46)
-          wscpho=weights(47)
-          wpeppho=weights(48)
+          wpepbase=weights(47)
+          wscpho=weights(48)
+          wpeppho=weights(49)
+!      welpsb=weights(28)*fact(1)
+!
+!      wcorr_nucl= weights(37)*fact(1)
+!     wcorr3_nucl=weights(38)*fact(2)
+!     wtor_nucl=  weights(35)*fact(1)
+!     wtor_d_nucl=weights(36)*fact(2)
+
         endif
         time_Bcast=time_Bcast+MPI_Wtime()-time00
         time_Bcastw=time_Bcastw+MPI_Wtime()-time00
@@ -855,7 +864,7 @@
       epeppho=0.0
       endif
 !      call ecatcat(ecationcation)
-!      print *,"after ebend", ebe_nucl
+!      print *,"after ebend", wtor_nucl 
 #ifdef TIMING
       time_enecalc=time_enecalc+MPI_Wtime()-time00
 #endif
@@ -1193,7 +1202,12 @@
       wtor=weights(13)*fact(1)
       wtor_d=weights(14)*fact(2)
       wsccor=weights(21)*fact(1)
-
+      welpsb=weights(28)*fact(1)
+      wcorr_nucl= weights(37)*fact(1)
+      wcorr3_nucl=weights(38)*fact(2)
+      wtor_nucl=  weights(35)*fact(1)
+      wtor_d_nucl=weights(36)*fact(2)
+      wpepbase=weights(47)*fact(1)
       return
       end subroutine rescale_weights
 !-----------------------------------------------------------------------------
@@ -2844,10 +2858,16 @@
 #endif
 #else
         if (i.gt. nnt+2 .and. i.lt.nct+2) then
+!         write(iout,*) "i,",molnum(i)
+!         print *, "i,",molnum(i),i,itype(i-2,1)
+        if (molnum(i).eq.1) then
           iti = itype2loc(itype(i-2,1))
         else
           iti=nloctyp
         endif
+        else
+          iti=nloctyp
+        endif
 !c        write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
 !c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
@@ -3020,7 +3040,7 @@
 !        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
           if (itype(i-1,1).eq.0) then
-           iti1=ntortyp+1
+           iti1=nloctyp
           elseif (itype(i-1,1).le.ntyp) then
             iti1 = itype2loc(itype(i-1,1))
           else
@@ -20473,11 +20493,11 @@
       integer :: i,j
       
       if(nres.lt.100) then
-        maxconts=nres
+        maxconts=10*nres
       elseif(nres.lt.200) then
-        maxconts=0.8*nres      ! Max. number of contacts per residue
+        maxconts=10*nres      ! Max. number of contacts per residue
       else
-        maxconts=0.6*nres ! (maxconts=maxres/4)
+        maxconts=10*nres ! (maxconts=maxres/4)
       endif
       maxcont=12*nres      ! Max. number of SC contacts
       maxvar=6*nres      ! Max. number of variables
@@ -21852,13 +21872,13 @@
       enddo
 !      IF ( (wcorr_nucl.gt.0.0d0.or.wcorr3_nucl.gt.0.0d0) .and.
        IF ( j.gt.i+1 .and.&
-          num_conti.le.maxconts) THEN
+          num_conti.le.maxcont) THEN
 !C
 !C Calculate the contact function. The ith column of the array JCONT will 
 !C contain the numbers of atoms that make contacts with the atom I (of numbers
 !C greater than I). The arrays FACONT and GACONT will contain the values of
 !C the contact function and its derivative.
-        r0ij=2.20D0*sigma(itypi,itypj)
+        r0ij=2.20D0*sigma_nucl(itypi,itypj)
 !c        write (2,*) "ij",i,j," rij",1.0d0/rij," r0ij",r0ij
         call gcont(rij,r0ij,1.0D0,0.2d0/r0ij,fcont,fprimcont)
 !c        write (2,*) "fcont",fcont
@@ -21868,7 +21888,7 @@
 
           if (num_conti.gt.maxconts) then
             write (iout,*) 'WARNING - max. # of contacts exceeded;',&
-                          ' will skip next contacts for this conf.'
+                          ' will skip next contacts for this conf.',maxconts
           else
             jcont_hb(num_conti,i)=j
 !c            write (iout,*) "num_conti",num_conti,