X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=97986d218d5a50790533392449a571059a087efb;hb=153cbfdee6e22c0c33798211afef1ec4cf01c117;hp=26eccc3bd38f7fc3bd8bff4846f2d699c60057c5;hpb=9ef21c2b5b43e7df95867f2db2bd4529dcef9f44;p=unres.git 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 --- 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