energy_dec for esccor and some other debug printout

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 9ea982a..2bea892 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -5747,12 +5747,13 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end
       esccor=0.0D0
       do i=itau_start,itau_end
         if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
-        esccor_ii=0.0D0
+
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
 c      write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
         phii=phi(i)
         do intertyp=1,3 !intertyp
+         esccor_ii=0.0D0
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -5776,9 +5777,13 @@ c   3 = SC...Ca...Ca...SCi
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
+          if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+          if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+     &         'esccor',i,intertyp,esccor_ii
+cd       write (iout,*) "tau ",i,intertyp,tauangle(intertyp,i)*RAD2DEG
 c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)

diff --git a/source/unres/src_MD-M/geomout.F b/source/unres/src_MD-M/geomout.F
index d21b400..de09e9f 100644 (file)
--- a/source/unres/src_MD-M/geomout.F
+++ b/source/unres/src_MD-M/geomout.F
@@ -9,7 +9,7 @@
       include 'COMMON.SBRIDGE'
       include 'COMMON.DISTFIT'
       include 'COMMON.MD'
-      character*50 tytul
+      character*(*) tytul
       character*1 chainid(10) /'A','B','C','D','E','F','G','H','I','J'/
       dimension ica(maxres)
       write (iunit,'(3a,1pe15.5)') 'REMARK ',tytul,' ENERGY ',etot

diff --git a/source/unres/src_MD-M/intcor.f b/source/unres/src_MD-M/intcor.f
index a3cd5d0..04edbfd 100644 (file)
--- a/source/unres/src_MD-M/intcor.f
+++ b/source/unres/src_MD-M/intcor.f
@@ -32,6 +32,7 @@ c
       include 'DIMENSIONS'
       include 'COMMON.GEO'
       include 'COMMON.CHAIN'
+      include 'COMMON.IOUNITS'
       x12=c(1,i1)-c(1,i2)
       x23=c(1,i3)-c(1,i2)
       x34=c(1,i4)-c(1,i3)
@@ -57,8 +58,6 @@ cd    print '(2i3,3f10.5)',i3,i4,x34,y34,z34
       if (dabs(scalar).gt.1.0D0) 
      &scalar=0.99999999999999D0*scalar/dabs(scalar)
       angle=dacos(scalar)
-cd    print '(2i4,10f7.3)',i2,i3,vx,vy,vz,wx,wy,wz,vnorm,wnorm,
-cd   &scalar,angle
       else
       angle=pi
       endif 
@@ -69,6 +68,10 @@ c     if (angle.le.0.0D0) angle=pi+angle
       scalar=tx*x23+ty*y23+tz*z23
       if (scalar.lt.0.0D0) angle=-angle
       beta=angle
+cd      if ((vnorm.lt.0.01.or.wnorm.lt.0.01).and.angle.ne.pi
+cd     & .and.i3.ne.maxres*2)
+cd     & write(iout,'(a12,4i4,6f7.3,4f10.5)') 'beta warning',i1,i2,i3,i4,
+cd     & vx,vy,vz,wx,wy,wz,vnorm,wnorm,scalar,angle*RAD2DEG
       return
       end
 C

diff --git a/source/unres/src_MD-M/lagrangian_lesyng.F b/source/unres/src_MD-M/lagrangian_lesyng.F
index 3398091..de3858a 100644 (file)
--- a/source/unres/src_MD-M/lagrangian_lesyng.F
+++ b/source/unres/src_MD-M/lagrangian_lesyng.F
@@ -182,6 +182,7 @@ c sites (dimen1)
       endif
 #endif
 c      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+       write (iout,*) "The number of degrees of freedom ",dimen3
 c  Zeroing out A and fricmat
       do i=1,dimen
         do j=1,dimen

diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F
index 83d9588..2df2658 100644 (file)
--- a/source/unres/src_MD-M/unres.F
+++ b/source/unres/src_MD-M/unres.F
@@ -258,6 +258,7 @@ crc overlap test
           time1=tcpu()
 #endif
           call minim_dc(etot,iretcode,nfun)
+          if(iretcode.eq.8) call check_ecartint
         else
           if (indpdb.ne.0) then 
             call bond_regular

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 3a7a1f6..19e3581 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -5989,7 +5989,7 @@ c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
 C        do i=42,42
-        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))
@@ -6003,6 +6003,7 @@ c(see comment below)
 C        print *,i,tauangle(1,i)
         
         do intertyp=1,3 !intertyp
+         esccor_ii=0.0D0
 cc Added 09 May 2012 (Adasko)
 cc  Intertyp means interaction type of backbone mainchain correlation: 
 c   1 = SC...Ca...Ca...Ca
@@ -6024,9 +6025,12 @@ c   3 = SC...Ca...Ca...SCi
           v2ij=v2sccor(j,intertyp,isccori,isccori1)
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
+          if (energy_dec) esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
+          if (energy_dec) write (iout,'(a6,i5,i2,0pf7.3)')
+     &         'esccor',i,intertyp,esccor_ii
 C        print *,i,tauangle(1,i),gloci
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
 c        write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi

diff --git a/source/unres/src_MD/lagrangian_lesyng.F b/source/unres/src_MD/lagrangian_lesyng.F
index 775142b..0c188a9 100644 (file)
--- a/source/unres/src_MD/lagrangian_lesyng.F
+++ b/source/unres/src_MD/lagrangian_lesyng.F
@@ -184,6 +184,7 @@ c sites (dimen1)
       endif
 #endif
 c      write (iout,*) "dimen",dimen," dimen1",dimen1," dimen3",dimen3
+       write (iout,*) "The number of degrees of freedom ",dimen3
 c  Zeroing out A and fricmat
       do i=1,dimen
         do j=1,dimen

diff --git a/source/unres/src_MD/unres.F b/source/unres/src_MD/unres.F
index a63047f..722a3aa 100644 (file)
--- a/source/unres/src_MD/unres.F
+++ b/source/unres/src_MD/unres.F
@@ -248,6 +248,7 @@ crc overlap test
           time1=tcpu()
 #endif
           call minim_dc(etot,iretcode,nfun)
+          if(iretcode.eq.8) call check_ecartint
         else
           if (indpdb.ne.0) then 
             call bond_regular