X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=2b48cf6166a15ec3135c1876e6c4fe18e976df54;hb=7fcc0efe632e299b8b944facdca6b9320c8c78da;hp=06bdd765f89cb8ab9c12a31cf10d725a886d930a;hpb=e7fd0c7782f6f624b41009800df8e3d5e0e9add5;p=unres.git diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 06bdd76..2b48cf6 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -368,8 +368,8 @@ cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -382,7 +382,7 @@ C cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -539,8 +539,8 @@ c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -549,7 +549,7 @@ C Calculate SC interaction energy. C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@ -650,8 +650,8 @@ c else c endif ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -665,7 +665,7 @@ 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)) dscj_inv=vbld_inv(j+nres) chi1=chi(itypi,itypj) chi2=chi(itypj,itypi) @@ -786,8 +786,8 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -801,7 +801,7 @@ 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)) dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) @@ -931,8 +931,8 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.gt.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -946,7 +946,7 @@ 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)) dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) r0ij=r0(itypi,itypj) @@ -2785,7 +2785,7 @@ c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi c yj=c(2,nres+j)-yi @@ -2869,16 +2869,16 @@ C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors. C implicit real*8 (a-h,o-z) include 'DIMENSIONS' - include 'DIMENSIONS.ZSCOPT' include 'COMMON.SBRIDGE' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.VAR' include 'COMMON.INTERACT' + include 'COMMON.IOUNITS' dimension ggg(3) ehpb=0.0D0 -cd print *,'edis: nhpb=',nhpb,' fbr=',fbr -cd print *,'link_start=',link_start,' link_end=',link_end +cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr +cd write(iout,*)'link_start=',link_start,' link_end=',link_end if (link_end.eq.0) return do i=link_start,link_end C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a @@ -2893,43 +2893,86 @@ C iii and jjj point to the residues for which the distance is assigned. iii=ii jjj=jj endif +c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj, +c & dhpb(i),dhpb1(i),forcon(i) C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then + if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. + & iabs(itype(jjj)).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij +cd write (iout,*) "eij",eij + else if (ii.gt.nres .and. jj.gt.nres) then +c Restraints from contact prediction + dd=dist(ii,jj) + if (dhpb1(i).gt.0.0d0) then + ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd +c write (iout,*) "beta nmr", +c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + else + dd=dist(ii,jj) + rdis=dd-dhpb(i) +C Get the force constant corresponding to this distance. + waga=forcon(i) +C Calculate the contribution to energy. + ehpb=ehpb+waga*rdis*rdis +c write (iout,*) "beta reg",dd,waga*rdis*rdis +C +C Evaluate gradient. +C + fac=waga*rdis/dd + endif + do j=1,3 + ggg(j)=fac*(c(j,jj)-c(j,ii)) + enddo + do j=1,3 + ghpbx(j,iii)=ghpbx(j,iii)-ggg(j) + ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) + enddo + do k=1,3 + ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) + ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) + enddo else C Calculate the distance between the two points and its difference from the C target distance. - dd=dist(ii,jj) - rdis=dd-dhpb(i) + dd=dist(ii,jj) + if (dhpb1(i).gt.0.0d0) then + ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd +c write (iout,*) "alph nmr", +c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + else + rdis=dd-dhpb(i) C Get the force constant corresponding to this distance. - waga=forcon(i) + waga=forcon(i) C Calculate the contribution to energy. - ehpb=ehpb+waga*rdis*rdis + ehpb=ehpb+waga*rdis*rdis +c write (iout,*) "alpha reg",dd,waga*rdis*rdis C C Evaluate gradient. C - fac=waga*rdis/dd + fac=waga*rdis/dd + endif cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd, cd & ' waga=',waga,' fac=',fac - do j=1,3 - ggg(j)=fac*(c(j,jj)-c(j,ii)) - enddo + do j=1,3 + ggg(j)=fac*(c(j,jj)-c(j,ii)) + enddo cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3) C If this is a SC-SC distance, we need to calculate the contributions to the C Cartesian gradient in the SC vectors (ghpbx). - if (iii.lt.ii) then + if (iii.lt.ii) then do j=1,3 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j) ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) enddo - endif - do j=iii,jjj-1 + endif do k=1,3 - ghpbc(k,j)=ghpbc(k,j)+ggg(k) + ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) + ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) enddo - enddo endif enddo ehpb=0.5D0*ehpb @@ -2955,7 +2998,7 @@ C include 'COMMON.VAR' include 'COMMON.IOUNITS' double precision erij(3),dcosom1(3),dcosom2(3),gg(3) - itypi=itype(i) + itypi=iabs(itype(i)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -2963,7 +3006,7 @@ C dyi=dc_norm(2,nres+i) dzi=dc_norm(3,nres+i) dsci_inv=dsc_inv(itypi) - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=dsc_inv(itypj) xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -3053,7 +3096,7 @@ c c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) if (iti.ne.10) then nbi=nbondterm(iti) if (nbi.eq.1) then @@ -3133,6 +3176,18 @@ c write (iout,*) 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=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 c if (i.gt.ithet_start .and. c & (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215 c if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then @@ -3188,8 +3243,12 @@ 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 c write (iout,*) "thet_pred_mean",thet_pred_mean @@ -3197,8 +3256,16 @@ c write (iout,*) "thet_pred_mean",thet_pred_mean thet_pred_mean=thet_pred_mean*ss+a0thet(it) c write (iout,*) "thet_pred_mean",thet_pred_mean 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) @@ -3373,7 +3440,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) + ityp2=ithetyp(iabs(itype(i-1))) do k=1,nntheterm coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) @@ -3385,7 +3452,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) #else phii=phi(i) #endif - ityp1=ithetyp(itype(i-2)) + ityp1=ithetyp(iabs(itype(i-2))) do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@ -3406,7 +3473,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) #else phii1=phi(i+1) #endif - ityp3=ithetyp(itype(i)) + ityp3=ithetyp(iabs(itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@ -3560,7 +3627,7 @@ c write (iout,'(a)') 'ESC' do i=loc_start,loc_end it=itype(i) if (it.eq.10) goto 1 - nlobit=nlob(it) + nlobit=nlob(iabs(it)) c print *,'i=',i,' it=',it,' nlobit=',nlobit c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad theti=theta(i+1)-pipol @@ -3715,7 +3782,7 @@ C Compute the contribution to SC energy and derivatives do iii=-1,1 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin) cd print *,'j=',j,' expfac=',expfac escloc_i=escloc_i+expfac do k=1,3 @@ -3796,7 +3863,7 @@ C Compute the contribution to SC energy and derivatives dersc12=0.0d0 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin) escloc_i=escloc_i+expfac do k=1,2 dersc(k)=dersc(k)+Ax(k,j)*expfac @@ -3859,7 +3926,7 @@ C cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) - it=itype(i) + it=iabs(itype(i)) if (it.eq.10) goto 1 c C Compute the axes of tghe local cartesian coordinates system; store in @@ -3899,7 +3966,7 @@ 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 @@ -3909,7 +3976,7 @@ 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 @@ -3917,7 +3984,7 @@ 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 @@ -4325,14 +4392,19 @@ c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 + if (iabs(itype(i)).eq.20) then + iblock=2 + else + iblock=1 + endif itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) gloci=0.0D0 C Regular cosine and sine terms - do j=1,nterm(itori,itori1) - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) + do j=1,nterm(itori,itori1,iblock) + v1ij=v1(j,itori,itori1,iblock) + v2ij=v2(j,itori,itori1,iblock) cosphi=dcos(j*phii) sinphi=dsin(j*phii) etors=etors+v1ij*cosphi+v2ij*sinphi @@ -4345,7 +4417,7 @@ C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1 C cosphi=dcos(0.5d0*phii) sinphi=dsin(0.5d0*phii) - do j=1,nlor(itori,itori1) + do j=1,nlor(itori,itori1,iblock) vl1ij=vlor1(j,itori,itori1) vl2ij=vlor2(j,itori,itori1) vl3ij=vlor3(j,itori,itori1) @@ -4356,11 +4428,11 @@ C gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom enddo C Subtract the constant term - etors=etors-v0(itori,itori1) + etors=etors-v0(itori,itori1,iblock) if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) + & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) 1215 continue @@ -4425,12 +4497,19 @@ c lprn=.true. phii1=phi(i+1) gloci1=0.0D0 gloci2=0.0D0 + iblock=1 + if (iabs(itype(i+1)).eq.20) iblock=2 C Regular cosine and sine terms - 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) +c c do j=1,ntermd_1(itori,itori1,itori2,iblock) +c v1cij=v1c(1,j,itori,itori1,itori2,iblock) +c v1sij=v1s(1,j,itori,itori1,itori2,iblock) +c v2cij=v1c(2,j,itori,itori1,itori2,iblock) +c v2sij=v1s(2,j,itori,itori1,itori2,iblock) + 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) @@ -4440,12 +4519,12 @@ C Regular cosine and sine terms 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) @@ -4492,12 +4571,12 @@ c amino-acid residues. C Set lprn=.true. for debugging lprn=.false. c lprn=.true. -c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor +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 - isccori=isccortyp(itype(i-2)) - isccori1=isccortyp(itype(i-1)) + isccori=isccortyp((itype(i-2))) + isccori1=isccortyp((itype(i-1))) phii=phi(i) cccc Added 9 May 2012 cc Tauangle is torsional engle depending on the value of first digit @@ -4514,14 +4593,14 @@ c 2 = Ca...Ca...Ca...SC c 3 = SC...Ca...Ca...SCi gloci=0.0D0 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. - & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. - & (itype(i-1).eq.21))) + & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-1).eq.ntyp1))) & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) - & .or.(itype(i-2).eq.21))) + & .or.(itype(i-2).eq.ntyp1))) & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. - & (itype(i-1).eq.21)))) cycle - if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle - if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) + & (itype(i-1).eq.ntyp1)))) cycle + if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle + if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1)) & cycle do j=1,nterm_sccor(isccori,isccori1) v1ij=v1sccor(j,intertyp,isccori,isccori1) @@ -6311,18 +6390,18 @@ c-------------------------------------------------------------------------- logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ /j\ -C / \ / \ -C /| o | | o |\ -C \ j|/k\| / \ |/k\|l / -C \ / \ / \ / \ / -C o o o o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ /j\ C +C / \ / \ C +C /| o | | o |\ C +C \ j|/k\| / \ |/k\|l / C +C \ / \ / \ / \ / C +C o o o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC itk=itortyp(itype(k)) s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i)) @@ -6418,18 +6497,18 @@ c---------------------------------------------------------------------------- logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C \ /l\ /j\ / -C \ / \ / \ / -C o| o | | o |o -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C \ /l\ /j\ / C +C \ / \ / \ / C +C o| o | | o |o C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l C AL 7/4/01 s1 would occur in the sixth-order moment, @@ -6602,18 +6681,18 @@ c---------------------------------------------------------------------------- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C j|/k\| / |/k\|l / -C / \ / / \ / -C / o / o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C j|/k\| / |/k\|l / C +C / \ / / \ / C +C / o / o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective @@ -6720,18 +6799,18 @@ c---------------------------------------------------------------------------- & auxvec1(2),auxmat1(2,2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o \ o \ -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o \ o \ C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective