Dzialajaczy dla D aminokwasow whama(mono) psuedosymetria dla GABowego

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

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 87555f9..e0c61d8 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -1447,7 +1447,7 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
 c            dscj_inv=dsc_inv(itypj)
             dscj_inv=vbld_inv(j+nres)
             chi1=chi(itypi,itypj)
@@ -4553,7 +4553,19 @@ c     write (*,'(a,i2)') 'EBEND ICG=',icg
       do i=ithet_start,ithet_end
 C Zero the energy function and its derivative at 0 or pi.
         call splinthet(theta(i),0.5d0*delta,ss,ssd)
-        it=iabs(itype(i-1))
+        it=(itype(i-1))
+        ichir1=isign(1,itype(i-2))
+        ichir2=isign(1,itype(i))
+        if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+        if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+        if (itype(i-1).eq.10) then
+         itype1=isign(10,itype(i-2))
+         ichir11=isign(1,itype(i-2))
+         ichir12=isign(1,itype(i-2))
+         itype2=isign(10,itype(i))
+         ichir21=isign(1,itype(i))
+         ichir22=isign(1,itype(i))
+        endif
         if (i.gt.3) then
 #ifdef OSF
          phii=phi(i)
@@ -4587,15 +4599,27 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
 C In following comments this theta will be referred to as t_c.
         thet_pred_mean=0.0d0
         do k=1,2
-          athetk=athet(k,it)
-          bthetk=bthet(k,it)
+          athetk=athet(k,it,ichir1,ichir2)
+          bthetk=bthet(k,it,ichir1,ichir2)
+        if (it.eq.10) then
+           athetk=athet(k,itype1,ichir11,ichir12)
+           bthetk=bthet(k,itype2,ichir21,ichir22)
+        endif
           thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
         enddo
         dthett=thet_pred_mean*ssd
         thet_pred_mean=thet_pred_mean*ss+a0thet(it)
 C Derivatives of the "mean" values in gamma1 and gamma2.
-        dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss
-        dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss
+        dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+     &+athet(2,it,ichir1,ichir2)*y(1))*ss
+        dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+     &          +bthet(2,it,ichir1,ichir2)*z(1))*ss
+        if (it.eq.10) then
+      dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+     &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+        dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+     &         +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+        endif
         if (theta(i).gt.pi-delta) then
           call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
      &         E_tc0)
@@ -5296,7 +5320,7 @@ 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 + z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
@@ -5306,7 +5330,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -5314,7 +5338,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1
@@ -5873,15 +5897,17 @@ c     lprn=.true.
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
+        iblock=1
+        if (iabs(itype(i+1)).eq.20) iblock=2
         phii=phi(i)
         phii1=phi(i+1)
         gloci1=0.0D0
         gloci2=0.0D0
-        do j=1,ntermd_1(itori,itori1,itori2)
-          v1cij=v1c(1,j,itori,itori1,itori2)
-          v1sij=v1s(1,j,itori,itori1,itori2)
-          v2cij=v1c(2,j,itori,itori1,itori2)
-          v2sij=v1s(2,j,itori,itori1,itori2)
+        do j=1,ntermd_1(itori,itori1,itori2,iblock)
+          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -5891,12 +5917,12 @@ c     lprn=.true.
           gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
-        do k=2,ntermd_2(itori,itori1,itori2)
+        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
-            v1cdij = v2c(k,l,itori,itori1,itori2)
-            v2cdij = v2c(l,k,itori,itori1,itori2)
-            v1sdij = v2s(k,l,itori,itori1,itori2)
-            v2sdij = v2s(l,k,itori,itori1,itori2)
+            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             cosphi1p2=dcos(l*phii+(k-l)*phii1)
             cosphi1m2=dcos(l*phii-(k-l)*phii1)
             sinphi1p2=dsin(l*phii+(k-l)*phii1)