sigma read from *.sco without 0.5d0*(rescore_tmp+0.5d0)

[unres.git] / source / wham / src / energy_p_new.F

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 5041712..a3e2b12 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -2,6 +2,7 @@
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
 
 #ifndef ISNAN
       external proc_proc
@@ -1820,6 +1821,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.CONTROL'
       include 'COMMON.IOUNITS'
       include 'COMMON.GEO'
@@ -3149,7 +3151,7 @@ c MODELLER restraint function
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
-
+      include 'DIMENSIONS.FREE'
       integer nnn, i, j, k, ki, irec, l
       integer katy, odleglosci, test7
       real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
@@ -3180,7 +3182,7 @@ c
       include 'COMMON.SETUP'
       include 'COMMON.NAMES'
 
-      do i=1,19
+      do i=1,max_template
         distancek(i)=9999999.9
       enddo
 
@@ -3744,6 +3746,7 @@ c
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.LOCAL'
       include 'COMMON.GEO'
       include 'COMMON.INTERACT'
@@ -4070,6 +4073,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.LOCAL'
       include 'COMMON.GEO'
       include 'COMMON.INTERACT'
@@ -4099,7 +4103,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3  .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -4551,6 +4555,7 @@ C
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.GEO'
       include 'COMMON.LOCAL'
       include 'COMMON.VAR'
@@ -5202,6 +5207,7 @@ c        amino-acid residues.
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       include 'DIMENSIONS.ZSCOPT'
+      include 'DIMENSIONS.FREE'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.LOCAL'
@@ -5222,6 +5228,7 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)
@@ -5255,11 +5262,9 @@ c   3 = SC...Ca...Ca...SCi
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
-#define DEBUG
 #ifdef DEBUG
           esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
 #endif
-#undef DEBUG
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
@@ -5596,6 +5601,10 @@ c     &         ' jj=',jj,' kk=',kk
 C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. 
 C The system gains extra energy.
               ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+#ifdef DEBUG
+              write (iout,*) "ecorr",i,j,i+1,j1,
+     &               ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+#endif
               n_corr=n_corr+1
             else if (j1.eq.j) then
 C Contacts I-J and I-(J+1) occur simultaneously. 
@@ -5883,11 +5892,11 @@ cd    ees0pkl=0.0D0
 cd    ees0pij=1.0D0
 cd    ees0mkl=0.0D0
 cd    ees0mij=1.0D0
-c     write (iout,*)'Contacts have occurred for peptide groups',i,j,
-c    &   ' and',k,l
-c     write (iout,*)'Contacts have occurred for peptide groups',
-c    &  i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
-c    & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
+cd      write (iout,*)'Contacts have occurred for peptide groups',i,j,
+cd     &   ' and',k,l
+cd      write (iout,*)'Contacts have occurred for peptide groups',
+cd     &  i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l
+cd     & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees
 C Calculate the multi-body contribution to energy.
       ecorr=ecorr+ekont*ees
       if (calc_grad) then