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_(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)
 
 !          wcatcat= weights(41)
 !          wcatprot=weights(42)
 

@@ -376,8 +377,16 @@
           wcatcat= weights(41)
           wcatprot=weights(42)
           wscbase=weights(46)
           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
         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)
       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
 #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)
       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
 !-----------------------------------------------------------------------------
       return
       end subroutine rescale_weights
 !-----------------------------------------------------------------------------

@@ -2844,10 +2858,16 @@
 #endif
 #else
         if (i.gt. nnt+2 .and. i.lt.nct+2) then
 #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
           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
 !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
 !        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
           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
       integer :: i,j
       
       if(nres.lt.100) then

-        maxconts=nres
+        maxconts=10*nres

       elseif(nres.lt.200) then
       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
       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
       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.&
       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.
 !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
 !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;',&
 
           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,
           else
             jcont_hb(num_conti,i)=j
 !c            write (iout,*) "num_conti",num_conti,