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=8a2d03521e0266efe1ef6f34420ffb337bee2c47;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=f524af3f364aa55ba95ca42b34d816035f31f766;hpb=d09b54932dd8b227a90f50766bae56f6bf66189c;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 f524af3..8a2d035 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2783,28 +2783,28 @@ c write(iout,*) 'nphi=',nphi,nres #endif #ifdef NEWCORR if (i.gt. nnt+2 .and. i.lt.nct+2) then - iti = itortyp(itype(i-2)) + iti = itype2loc(itype(i-2)) else - iti=ntortyp+1 + iti=nloctyp endif c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then if (i.gt. nnt+1 .and. i.lt.nct+1) then - iti1 = itortyp(itype(i-1)) + iti1 = itype2loc(itype(i-1)) else - iti1=ntortyp+1 + iti1=nloctyp endif c write(iout,*),i - b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0) + b1(1,i-2)=bnew1(1,1,iti)*dsin(theta(i-1)/2.0d0) & +bnew1(2,1,iti)*dsin(theta(i-1)) - & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0) + & +bnew1(3,1,iti)*dcos(theta(i-1)/2.0d0) gtb1(1,i-2)=bnew1(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 & +bnew1(2,1,iti)*dcos(theta(i-1)) & -bnew1(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 c & +bnew1(3,1,iti)*sin(alpha(i))*cos(beta(i)) c &*(cos(theta(i)/2.0) - b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0) + b2(1,i-2)=bnew2(1,1,iti)*dsin(theta(i-1)/2.0d0) & +bnew2(2,1,iti)*dsin(theta(i-1)) - & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0) + & +bnew2(3,1,iti)*dcos(theta(i-1)/2.0d0) c & +bnew2(3,1,iti)*sin(alpha(i))*cos(beta(i)) c &*(cos(theta(i)/2.0) gtb2(1,i-2)=bnew2(1,1,iti)*dcos(theta(i-1)/2.0d0)/2.0d0 @@ -2843,15 +2843,15 @@ c write (iout,*) 'theta=', theta(i-1) enddo #else if (i.gt. nnt+2 .and. i.lt.nct+2) then - iti = itortyp(itype(i-2)) + iti = itype2loc(itype(i-2)) else - iti=ntortyp+1 + iti=nloctyp endif c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then if (i.gt. nnt+1 .and. i.lt.nct+1) then - iti1 = itortyp(itype(i-1)) + iti1 = itype2loc(itype(i-1)) else - iti1=ntortyp+1 + iti1=nloctyp endif b1(1,i-2)=b(3,iti) b1(2,i-2)=b(5,iti) @@ -2940,15 +2940,15 @@ c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then endif c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then if (i.gt. nnt+2 .and. i.lt.nct+2) then - iti = itortyp(itype(i-2)) + iti = itype2loc(itype(i-2)) else - iti=ntortyp + iti=nloctyp endif c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then if (i.gt. nnt+1 .and. i.lt.nct+1) then - iti1 = itortyp(itype(i-1)) + iti1 = itype2loc(itype(i-1)) else - iti1=ntortyp + iti1=nloctyp endif cd write (iout,*) '*******i',i,' iti1',iti cd write (iout,*) 'b1',b1(:,iti) @@ -2961,8 +2961,8 @@ c if (i .gt. iatel_s+2) then call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2)) c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj" #endif -c write(iout,*) "co jest kurwa", iti, EE(1,1,iti),EE(2,1,iti), -c & EE(1,2,iti),EE(2,2,iti) +c write(iout,*) "co jest kurwa", iti, EE(1,1,i),EE(2,1,i), +c & EE(1,2,iti),EE(2,2,i) call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2)) call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2)) c write(iout,*) "Macierz EUG", @@ -2997,18 +2997,24 @@ c & eug(2,2,i-2) c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then if (i.gt. nnt+1 .and. i.lt.nct+1) then if (itype(i-1).le.ntyp) then - iti1 = itortyp(itype(i-1)) + iti1 = itype2loc(itype(i-1)) else - iti1=ntortyp + iti1=nloctyp endif else - iti1=ntortyp + iti1=nloctyp endif do k=1,2 mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1) enddo -C write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2) -c write (iout,*) 'mu ',mu(:,i-2),i-2 +#ifdef MUOUT + write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1), + & rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2), + & -b2(1,i-2),b2(2,i-2),b1(1,i-2),b1(2,i-2), + & dsqrt(b2(1,i-1)**2+b2(2,i-1)**2) + & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2), + & ((ee(l,k,i-2),l=1,2),k=1,2),eenew(1,itype2loc(iti)) +#endif cd write (iout,*) 'mu1',mu1(:,i-2) cd write (iout,*) 'mu2',mu2(:,i-2) if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) @@ -3295,11 +3301,11 @@ c endif #endif #endif cd do i=1,nres -cd iti = itortyp(itype(i)) +cd iti = itype2loc(itype(i)) cd write (iout,*) i cd do j=1,2 cd write (iout,'(2f10.5,5x,2f10.5,5x,2f10.5)') -cd & (EE(j,k,iti),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2) +cd & (EE(j,k,i),k=1,2),(Ug(j,k,i),k=1,2),(EUg(j,k,i),k=1,2) cd enddo cd enddo return @@ -3417,21 +3423,23 @@ C Loop over i,i+2 and i,i+3 pairs of the peptide groups C C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition do i=iturn3_start,iturn3_end - if (i.le.1) cycle +c if (i.le.1) cycle C write(iout,*) "tu jest i",i if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+4).gt.nres) - & .or.((i-1).le.0) +C Adam: Unnecessary: handled by iturn3_end and iturn3_start +c & .or.((i+4).gt.nres) +c & .or.((i-1).le.0) C end of changes by Ana & .or. itype(i+2).eq.ntyp1 & .or. itype(i+3).eq.ntyp1) cycle - if(i.gt.1)then - if(itype(i-1).eq.ntyp1)cycle - end if - if(i.LT.nres-3)then - if (itype(i+4).eq.ntyp1) cycle - end if +C Adam: Instructions below will switch off existing interactions +c if(i.gt.1)then +c if(itype(i-1).eq.ntyp1)cycle +c end if +c if(i.LT.nres-3)then +c if (itype(i+4).eq.ntyp1) cycle +c end if dxi=dc(1,i) dyi=dc(2,i) dzi=dc(3,i) @@ -3456,14 +3464,14 @@ C end of changes by Ana if (i.le.1) cycle if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+5).gt.nres) - & .or.((i-1).le.0) +c & .or.((i+5).gt.nres) +c & .or.((i-1).le.0) C end of changes suggested by Ana & .or. itype(i+3).eq.ntyp1 & .or. itype(i+4).eq.ntyp1 - & .or. itype(i+5).eq.ntyp1 - & .or. itype(i).eq.ntyp1 - & .or. itype(i-1).eq.ntyp1 +c & .or. itype(i+5).eq.ntyp1 +c & .or. itype(i).eq.ntyp1 +c & .or. itype(i-1).eq.ntyp1 & ) cycle dxi=dc(1,i) dyi=dc(2,i) @@ -3523,14 +3531,14 @@ c CTU KURWA do i=iatel_s,iatel_e C do i=75,75 - if (i.le.1) cycle +c if (i.le.1) cycle if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((i+2).gt.nres) - & .or.((i-1).le.0) +c & .or.((i+2).gt.nres) +c & .or.((i-1).le.0) C end of changes by Ana - & .or. itype(i+2).eq.ntyp1 - & .or. itype(i-1).eq.ntyp1 +c & .or. itype(i+2).eq.ntyp1 +c & .or. itype(i-1).eq.ntyp1 & ) cycle dxi=dc(1,i) dyi=dc(2,i) @@ -3586,11 +3594,11 @@ C write (iout,*) i,j if (j.le.1) cycle if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1 C changes suggested by Ana to avoid out of bounds - & .or.((j+2).gt.nres) - & .or.((j-1).le.0) +c & .or.((j+2).gt.nres) +c & .or.((j-1).le.0) C end of changes by Ana - & .or.itype(j+2).eq.ntyp1 - & .or.itype(j-1).eq.ntyp1 +c & .or.itype(j+2).eq.ntyp1 +c & .or.itype(j-1).eq.ntyp1 &) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j @@ -4832,9 +4840,9 @@ c write(iout,*)"WCHODZE W PROGRAM" a_temp(1,2)=a23 a_temp(2,1)=a32 a_temp(2,2)=a33 - iti1=itortyp(itype(i+1)) - iti2=itortyp(itype(i+2)) - iti3=itortyp(itype(i+3)) + iti1=itype2loc(itype(i+1)) + iti2=itype2loc(itype(i+2)) + iti3=itype2loc(itype(i+3)) c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3 call transpose2(EUg(1,1,i+1),e1t(1,1)) call transpose2(Eug(1,1,i+2),e2t(1,1)) @@ -7473,11 +7481,12 @@ C The rigorous attempt to derive energy function include 'COMMON.TORCNSTR' include 'COMMON.CONTROL' logical lprn - double precision thybt1(maxtermkcc),thybt2(maxtermkcc) +c double precision thybt1(maxtermkcc),thybt2(maxtermkcc) C Set lprn=.true. for debugging lprn=.false. c lprn=.true. C print *,"wchodze kcc" + if (lprn) write (iout,*) "etor_kcc tor_mode",tor_mode if (tor_mode.ne.2) then etors=0.0D0 endif @@ -7497,60 +7506,86 @@ c & ((itype(i-1).eq.ntyp1).and.(itype(i).eq.ntyp1))) cycle sumnonchebyshev=0.0d0 sumchebyshev=0.0d0 C to avoid multiple devision by 2 - theti22=0.5d0*theta(i) +c theti22=0.5d0*theta(i) C theta 12 is the theta_1 /2 C theta 22 is theta_2 /2 - theti12=0.5d0*theta(i-1) +c theti12=0.5d0*theta(i-1) C and appropriate sinus function - sinthet2=dsin(theta(i)) sinthet1=dsin(theta(i-1)) + sinthet2=dsin(theta(i)) costhet1=dcos(theta(i-1)) costhet2=dcos(theta(i)) +c Cosines of halves thetas + costheti12=0.5d0*(1.0d0+costhet1) + costheti22=0.5d0*(1.0d0+costhet2) C to speed up lets store its mutliplication - sint1t2=sinthet2*sinthet1 + sint1t2=sinthet2*sinthet1 + sint1t2n=1.0d0 C \sum_{i=1}^n (sin(theta_1) * sin(theta_2))^n * (c_n* cos(n*gamma) C +d_n*sin(n*gamma)) * C \sum_{i=1}^m (1+a_m*Tb_m(cos(theta_1 /2))+b_m*Tb_m(cos(theta_2 /2))) C we have two sum 1) Non-Chebyshev which is with n and gamma + etori=0.0d0 do j=1,nterm_kcc(itori,itori1) + nval=nterm_kcc_Tb(itori,itori1) v1ij=v1_kcc(j,itori,itori1) v2ij=v2_kcc(j,itori,itori1) +c write (iout,*) "i",i," j",j," v1",v1ij," v2",v2ij C v1ij is c_n and d_n in euation above cosphi=dcos(j*phii) sinphi=dsin(j*phii) - sint1t2n=sint1t2**j - sumnonchebyshev= - & sint1t2n*(v1ij*cosphi+v2ij*sinphi) - actval=sint1t2n*(v1ij*cosphi+v2ij*sinphi) + sint1t2n1=sint1t2n + sint1t2n=sint1t2n*sint1t2 + sumth1tyb1=tschebyshev(1,nval,v11_chyb(1,j,itori,itori1), + & costheti12) + gradth1tyb1=-0.5d0*sinthet1*gradtschebyshev(0,nval-1, + & v11_chyb(1,j,itori,itori1),costheti12) +c write (iout,*) "v11",(v11_chyb(k,j,itori,itori1),k=1,nval), +c & " sumth1tyb1",sumth1tyb1," gradth1tyb1",gradth1tyb1 + sumth2tyb1=tschebyshev(1,nval,v21_chyb(1,j,itori,itori1), + & costheti22) + gradth2tyb1=-0.5d0*sinthet2*gradtschebyshev(0,nval-1, + & v21_chyb(1,j,itori,itori1),costheti22) +c write (iout,*) "v21",(v21_chyb(k,j,itori,itori1),k=1,nval), +c & " sumth2tyb1",sumth2tyb1," gradth2tyb1",gradth2tyb1 + sumth1tyb2=tschebyshev(1,nval,v12_chyb(1,j,itori,itori1), + & costheti12) + gradth1tyb2=-0.5d0*sinthet1*gradtschebyshev(0,nval-1, + & v12_chyb(1,j,itori,itori1),costheti12) +c write (iout,*) "v12",(v12_chyb(k,j,itori,itori1),k=1,nval), +c & " sumth1tyb2",sumth1tyb2," gradth1tyb2",gradth1tyb2 + sumth2tyb2=tschebyshev(1,nval,v22_chyb(1,j,itori,itori1), + & costheti22) + gradth2tyb2=-0.5d0*sinthet2*gradtschebyshev(0,nval-1, + & v22_chyb(1,j,itori,itori1),costheti22) +c write (iout,*) "v22",(v22_chyb(k,j,itori,itori1),k=1,nval), +c & " sumth2tyb2",sumth2tyb2," gradth2tyb2",gradth2tyb2 C etors=etors+sint1t2n*(v1ij*cosphi+v2ij*sinphi) C if (energy_dec) etors_ii=etors_ii+ C & v1ij*cosphi+v2ij*sinphi C glocig is the gradient local i site in gamma - glocig=j*(v2ij*cosphi-v1ij*sinphi)*sint1t2n + actval1=v1ij*cosphi*(1.0d0+sumth1tyb1+sumth2tyb1) + actval2=v2ij*sinphi*(1.0d0+sumth1tyb2+sumth2tyb2) + etori=etori+sint1t2n*(actval1+actval2) + glocig=glocig+ + & j*sint1t2n*(v2ij*cosphi*(1.0d0+sumth1tyb2+sumth2tyb2) + & -v1ij*sinphi*(1.0d0+sumth1tyb1+sumth2tyb1)) C now gradient over theta_1 - glocit1=actval/sinthet1*j*costhet1 - glocit2=actval/sinthet2*j*costhet2 + glocit1=glocit1+ + & j*sint1t2n1*costhet1*sinthet2*(actval1+actval2)+ + & sint1t2n*(v1ij*cosphi*gradth1tyb1+v2ij*sinphi*gradth1tyb2) + glocit2=glocit2+ + & j*sint1t2n1*sinthet1*costhet2*(actval1+actval2)+ + & sint1t2n*(v1ij*cosphi*gradth2tyb1+v2ij*sinphi*gradth2tyb2) C now the Czebyshev polinominal sum - do k=1,nterm_kcc_Tb(itori,itori1) - thybt1(k)=v1_chyb(k,j,itori,itori1) - thybt2(k)=v2_chyb(k,j,itori,itori1) +c do k=1,nterm_kcc_Tb(itori,itori1) +c thybt1(k)=v1_chyb(k,j,itori,itori1) +c thybt2(k)=v2_chyb(k,j,itori,itori1) C thybt1(k)=0.0 C thybt2(k)=0.0 - enddo - sumth1thyb=tschebyshev - & (1,nterm_kcc_Tb(itori,itori1),thybt1(1),dcos(theti12)**2) - gradthybt1=gradtschebyshev - & (0,nterm_kcc_Tb(itori,itori1)-1,thybt1(1), - & dcos(theti12)**2) - & *dcos(theti12)*(-dsin(theti12)) - sumth2thyb=tschebyshev - & (1,nterm_kcc_Tb(itori,itori1),thybt2(1),dcos(theti22)**2) - gradthybt2=gradtschebyshev - & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1), - & dcos(theti22)**2) - & *dcos(theti22)*(-dsin(theti22)) +c enddo C print *, sumth1thyb, gradthybt1, sumth2thyb, gradthybt2, C & gradtschebyshev C & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1), @@ -7558,22 +7593,19 @@ C & dcos(theti22)**2), C & dsin(theti22) C now overal sumation - etors=etors+(1.0d0+sumth1thyb+sumth2thyb)*sumnonchebyshev C print *,"sumnon", sumnonchebyshev,sumth1thyb+sumth2thyb + enddo ! j + etors=etors+etori C derivative over gamma - gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig - & *(1.0d0+sumth1thyb+sumth2thyb) + gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig C derivative over theta1 - gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor* - & (glocit1*(1.0d0+sumth1thyb+sumth2thyb)+ - & sumnonchebyshev*gradthybt1) + gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor*glocit1 C now derivative over theta2 - gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor* - & (glocit2*(1.0d0+sumth1thyb+sumth2thyb)+ - & sumnonchebyshev*gradthybt2) - enddo + gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor*glocit2 + if (lprn) + & write (iout,*) i-2,i-1,itype(i-2),itype(i-1),itori,itori1, + & theta(i-1)*rad2deg,theta(i)*rad2deg,phii*rad2deg,etori enddo - C gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci ! 6/20/98 - dihedral angle constraints if (tor_mode.ne.2) then @@ -7622,7 +7654,8 @@ C Set lprn=.true. for debugging lprn=.false. c lprn=.true. C print *,"wchodze kcc" - if (tormode.ne.2) etheta=0.0D0 + if (lprn) write (iout,*) "ebend_kcc tor_mode",tor_mode + if (tor_mode.ne.2) etheta=0.0D0 do i=ithet_start,ithet_end c print *,i,itype(i-1),itype(i),itype(i-2) if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1 @@ -7635,6 +7668,8 @@ c print *,i,itype(i-1),itype(i),itype(i-2) enddo sumth1thyb=tschebyshev & (1,nbend_kcc_Tb(iti),thybt1(1),costhet) + if (lprn) write (iout,*) i-1,itype(i-1),iti,theta(i)*rad2deg, + & sumth1thyb ihelp=nbend_kcc_Tb(iti)-1 gradthybt1=gradtschebyshev & (0,ihelp,thybt1(1),costhet) @@ -7643,7 +7678,7 @@ C print *,sumth1thyb,gradthybt1,sinthet*(-0.5d0) gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang* & gradthybt1*sinthet*(-0.5d0) enddo - if (tormode.ne.2) then + if (tor_mode.ne.2) then ethetacnstr=0.0d0 C print *,ithetaconstr_start,ithetaconstr_end,"TU" do i=ithetaconstr_start,ithetaconstr_end @@ -8839,9 +8874,9 @@ C--------------------------------------------------------------------------- & auxmat(2,2) iti1 = itortyp(itype(i+1)) if (j.lt.nres-1) then - itj1 = itortyp(itype(j+1)) + itj1 = itype2loc(itype(j+1)) else - itj1=ntortyp + itj1=nloctyp endif do iii=1,2 dipi(iii,1)=Ub2(iii,i) @@ -8929,16 +8964,16 @@ cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2) if (l.eq.j+1) then C parallel orientation of the two CA-CA-CA frames. if (i.gt.1) then - iti=itortyp(itype(i)) + iti=itype2loc(itype(i)) else - iti=ntortyp + iti=nloctyp endif - itk1=itortyp(itype(k+1)) - itj=itortyp(itype(j)) + itk1=itype2loc(itype(k+1)) + itj=itype2loc(itype(j)) if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) + itl1=itype2loc(itype(l+1)) else - itl1=ntortyp + itl1=nloctyp endif C A1 kernel(j+1) A2T cd do iii=1,2 @@ -9082,17 +9117,17 @@ C End vectors else C Antiparallel orientation of the two CA-CA-CA frames. if (i.gt.1) then - iti=itortyp(itype(i)) + iti=itype2loc(itype(i)) else - iti=ntortyp + iti=nloctyp endif - itk1=itortyp(itype(k+1)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) + itk1=itype2loc(itype(k+1)) + itl=itype2loc(itype(l)) + itj=itype2loc(itype(j)) if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) + itj1=itype2loc(itype(j+1)) else - itj1=ntortyp + itj1=nloctyp endif C A2 kernel(j-1)T A1T call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i), @@ -9430,9 +9465,9 @@ cd endif cd write (iout,*) cd & 'EELLO5: Contacts have occurred for peptide groups',i,j, cd & ' and',k,l - itk=itortyp(itype(k)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) + itk=itype2loc(itype(k)) + itl=itype2loc(itype(l)) + itj=itype2loc(itype(j)) eello5_1=0.0d0 eello5_2=0.0d0 eello5_3=0.0d0 @@ -9501,7 +9536,7 @@ C Cartesian gradient c goto 1112 c1111 continue C Contribution from graph II - call transpose2(EE(1,1,itk),auxmat(1,1)) + call transpose2(EE(1,1,k),auxmat(1,1)) call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) @@ -9582,7 +9617,7 @@ C Cartesian gradient cd goto 1112 C Contribution from graph IV cd1110 continue - call transpose2(EE(1,1,itl),auxmat(1,1)) + call transpose2(EE(1,1,l),auxmat(1,1)) call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) @@ -9655,7 +9690,7 @@ C Cartesian gradient cd goto 1112 C Contribution from graph IV 1110 continue - call transpose2(EE(1,1,itj),auxmat(1,1)) + call transpose2(EE(1,1,j),auxmat(1,1)) call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) @@ -9952,7 +9987,7 @@ C o o o o C C i i C C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - itk=itortyp(itype(k)) + itk=itype2loc(itype(k)) s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i)) s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k)) s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k)) @@ -10244,16 +10279,16 @@ C 4/7/01 AL Component s1 was removed, because it pertains to the respective C energy moment and not to the cluster cumulant. iti=itortyp(itype(i)) if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) + itj1=itype2loc(itype(j+1)) else - itj1=ntortyp + itj1=nloctyp endif - itk=itortyp(itype(k)) - itk1=itortyp(itype(k+1)) + itk=itype2loc(itype(k)) + itk1=itype2loc(itype(k+1)) if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) + itl1=itype2loc(itype(l+1)) else - itl1=ntortyp + itl1=nloctyp endif #ifdef MOMENT s1=dip(4,jj,i)*dip(4,kk,k) @@ -10262,7 +10297,7 @@ C energy moment and not to the cluster cumulant. s2=0.5d0*scalar2(b1(1,k),auxvec(1)) call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1)) s3=0.5d0*scalar2(b1(1,j+1),auxvec(1)) - call transpose2(EE(1,1,itk),auxmat(1,1)) + call transpose2(EE(1,1,k),auxmat(1,1)) call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1)) vv(1)=pizda(1,1)+pizda(2,2) vv(2)=pizda(2,1)-pizda(1,2) @@ -10360,24 +10395,24 @@ C C 4/7/01 AL Component s1 was removed, because it pertains to the respective C energy moment and not to the cluster cumulant. cd write (2,*) 'eello_graph4: wturn6',wturn6 - iti=itortyp(itype(i)) - itj=itortyp(itype(j)) + iti=itype2loc(itype(i)) + itj=itype2loc(itype(j)) if (j.lt.nres-1) then - itj1=itortyp(itype(j+1)) + itj1=itype2loc(itype(j+1)) else - itj1=ntortyp + itj1=nloctyp endif - itk=itortyp(itype(k)) + itk=itype2loc(itype(k)) if (k.lt.nres-1) then - itk1=itortyp(itype(k+1)) + itk1=itype2loc(itype(k+1)) else - itk1=ntortyp + itk1=nloctyp endif - itl=itortyp(itype(l)) + itl=itype2loc(itype(l)) if (l.lt.nres-1) then - itl1=itortyp(itype(l+1)) + itl1=itype2loc(itype(l+1)) else - itl1=ntortyp + itl1=nloctyp endif cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk, @@ -10597,11 +10632,11 @@ c j=i+4 k=i+1 l=i+3 - iti=itortyp(itype(i)) - itk=itortyp(itype(k)) - itk1=itortyp(itype(k+1)) - itl=itortyp(itype(l)) - itj=itortyp(itype(j)) + iti=itype2loc(itype(i)) + itk=itype2loc(itype(k)) + itk1=itype2loc(itype(k+1)) + itl=itype2loc(itype(l)) + itj=itype2loc(itype(j)) cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj cd write (2,*) 'i',i,' k',k,' j',j,' l',l cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then @@ -11441,7 +11476,7 @@ C-------------------------------------------------------------------------- include "DIMENSIONS" integer i,m,n double precision x(n+1),y,yy(0:maxvar),aux -c Tschebyshev polynomial. Note that the first term is omitted +c Tschebyshev polynomial. Note that the first term is omitted c m=0: the constant term is included c m=1: the constant term is not included yy(0)=1.0d0