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[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 26eccc3..97986d2 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2938,7 +2938,9 @@ cd     &      1.0D0/dsqrt(rrmij),evdwij,eesij,
 cd     &      xmedi,ymedi,zmedi,xj,yj,zj
 
           if (energy_dec) then 
-              write (iout,'(a6,2i5,0pf7.3)') 'evdw1',i,j,evdwij
+              write (iout,'(a6,2i5,0pf7.3,2i5,2e11.3)') 
+     &'evdw1',i,j,evdwij
+     &,iteli,itelj,aaa,evdw1
               write (iout,'(a6,2i5,0pf7.3)') 'ees',i,j,eesij
           endif
 
@@ -3956,8 +3958,9 @@ C Uncomment following three lines for Ca-p interactions
           endif
           evdwij=e1+e2
           evdw2=evdw2+evdwij
-          if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
-     &        'evdw2',i,j,evdwij
+          if (energy_dec) write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+     &        'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+     &       bad(itypj,iteli)
 C
 C Calculate contributions to the gradient in the virtual-bond and SC vectors.
 C
@@ -4611,14 +4614,14 @@ C propagation of chirality for glycine type
             sinph1ph2(k,l)=scl-csl
           enddo
         enddo
-c        if (lprn) then
+        if (lprn) then
         write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
      &    " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
-c        write (iout,*) "coskt and sinkt"
-c        do k=1,nntheterm
-c          write (iout,*) k,coskt(k),sinkt(k)
-c        enddo
-c        endif
+        write (iout,*) "coskt and sinkt"
+        do k=1,nntheterm
+          write (iout,*) k,coskt(k),sinkt(k)
+        enddo
+        endif
         do k=1,ntheterm
           ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
           dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
@@ -4701,8 +4704,8 @@ c        endif
         enddo
 10      continue
 c        lprn1=.true.
-c        if (lprn1) 
-         write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
+        if (lprn1) 
+     &    write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
      &   i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
 c        lprn1=.false.
@@ -5066,7 +5069,7 @@ C     &   dc_norm(3,i+nres)
           y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
         enddo
         do j = 1,3
-          z_prime(j) = -uz(j,i-1)
+          z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
         enddo     
 c       write (2,*) "i",i
 c       write (2,*) "x_prime",(x_prime(j),j=1,3)
@@ -5088,8 +5091,7 @@ c
         do j = 1,3
           xx = xx + x_prime(j)*dc_norm(j,i+nres)
           yy = yy + y_prime(j)*dc_norm(j,i+nres)
-          zz = zz + dsign(1.0,dfloat(itype(i)))
-     &        *z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
@@ -5150,6 +5152,7 @@ c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
 c        write (2,*) "i",i," escloc",sumene,escloc
+c#define DEBUG
 #ifdef DEBUG
 C
 C This section to check the numerical derivatives of the energy of ith side
@@ -5193,6 +5196,7 @@ C End of diagnostics section.
 C        
 C Compute the gradient of esc
 C
+c        zz=zz*dsign(1.0,dfloat(itype(i)))
         pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
         pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
         pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
@@ -5217,7 +5221,7 @@ C
      &        +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
      &        +(pom1+pom2)*pom_dx
 #ifdef DEBUG
-        write(2,*), "de_dxx = ", de_dxx,de_dxx_num
+        write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i)
 #endif
 C
         sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
@@ -5232,7 +5236,7 @@ C
      &        +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
      &        +(pom1-pom2)*pom_dy
 #ifdef DEBUG
-        write(2,*), "de_dyy = ", de_dyy,de_dyy_num
+        write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i)
 #endif
 C
         de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
@@ -5244,15 +5248,16 @@ C
      &  +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
      &  + ( x(14) + 2*x(17)*zz+  x(18)*xx + x(20)*yy)*(s2+s2_6)
 #ifdef DEBUG
-        write(2,*), "de_dzz = ", de_dzz,de_dzz_num
+        write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i)
 #endif
 C
         de_dt =  0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) 
      &  -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
      &  +pom1*pom_dt1+pom2*pom_dt2
 #ifdef DEBUG
-        write(2,*), "de_dt = ", de_dt,de_dt_num
+        write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i)
 #endif
+c#undef DEBUG
 c 
 C
        cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
@@ -5277,13 +5282,16 @@ c     &   (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
          dZZ_Ci1(k)=0.0d0
          dZZ_Ci(k)=0.0d0
          do j=1,3
-           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres)
-           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres)
+           dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+           dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+     &     *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
          enddo
           
          dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
          dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
-         dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
+         dZZ_XYZ(k)=vbld_inv(i+nres)*
+     &   (z_prime(k)-zz*dC_norm(k,i+nres))
 c
          dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
          dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
@@ -7994,7 +8002,7 @@ c----------------------------------------------------------------------------
       include 'COMMON.GEO'
       logical swap
       double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
-     & auxvec1(2),auxvec2(1),auxmat1(2,2)
+     & auxvec1(2),auxvec2(2),auxmat1(2,2)
       logical lprn
       common /kutas/ lprn
 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC