-------------------------------- SOURCE FILE add.f -------------------------------- -------------------------------- SOURCE FILE arcos.f -------------------------------- -------------------------------- SOURCE FILE banach.f -------------------------------- -------------------------------- SOURCE FILE bank.F -------------------------------- -------------------------------- SOURCE FILE blas.f -------------------------------- -------------------------------- SOURCE FILE bond_move.f -------------------------------- -------------------------------- SOURCE FILE brown_step.F -------------------------------- -------------------------------- SOURCE FILE cartder.F -------------------------------- -------------------------------- SOURCE FILE cartprint.f -------------------------------- -------------------------------- SOURCE FILE chainbuild.F -------------------------------- -------------------------------- SOURCE FILE check_bond.f -------------------------------- -------------------------------- SOURCE FILE checkder_p.F -------------------------------- -------------------------------- SOURCE FILE check_sc_distr.f -------------------------------- -------------------------------- SOURCE FILE check_sc_map.f -------------------------------- -------------------------------- SOURCE FILE checkvar.f -------------------------------- -------------------------------- SOURCE FILE cinfo.f -------------------------------- 2c2 < C 0 40360 116 --- > C 0 40360 71 6,7c6,7 < write(iout,*)'Version 0.40360 build 116' < write(iout,*)'compiled Thu Apr 7 16:12:04 2016' --- > write(iout,*)'Version 0.40360 build 71' > write(iout,*)'compiled Sun Jan 3 21:03:16 2016' -------------------------------- SOURCE FILE compare_s1.F -------------------------------- -------------------------------- SOURCE FILE contact.f -------------------------------- -------------------------------- SOURCE FILE convert.f -------------------------------- -------------------------------- SOURCE FILE cored.f -------------------------------- -------------------------------- SOURCE FILE csa.f -------------------------------- -------------------------------- SOURCE FILE diff12.f -------------------------------- -------------------------------- SOURCE FILE dihed_cons.F -------------------------------- -------------------------------- SOURCE FILE distfit.f -------------------------------- -------------------------------- SOURCE FILE djacob.f -------------------------------- -------------------------------- SOURCE FILE econstr_local.F -------------------------------- -------------------------------- SOURCE FILE ecorr_num.f -------------------------------- -------------------------------- SOURCE FILE eelec.F -------------------------------- -------------------------------- SOURCE FILE eigen.f -------------------------------- -------------------------------- SOURCE FILE elecont.f -------------------------------- -------------------------------- SOURCE FILE energy_p_new_barrier.F -------------------------------- 2817,2849c2817,2859 < cost1=dcos(theta(i-1)) < sint1=dsin(theta(i-1)) < sint1sq=sint1*sint1 < sint1cub=sint1sq*sint1 < sint1cost1=2*sint1*cost1 < do k=1,2 < b1k=bnew1(1,k,iti)+(bnew1(2,k,iti)+bnew1(3,k,iti)*cost1)*cost1 < b1(k,i-2)=sint1*b1k < gtb1(k,i-2)=cost1*b1k-sint1sq* < & (bnew1(2,k,iti)+2*bnew1(3,k,iti)*cost1) < b2k=bnew2(1,k,iti)+(bnew2(2,k,iti)+bnew2(3,k,iti)*cost1)*cost1 < b2(k,i-2)=sint1*b2k < gtb2(k,i-2)=cost1*b2k-sint1sq* < & (bnew2(2,k,iti)+2*bnew2(3,k,iti)*cost1) < enddo < do k=1,2 < do l=1,2 < aux=eenew(1,l,k,iti)+eenew(2,l,k,iti)*cost1 < EE(l,k,i-2)=sint1sq*aux < gtEE(l,k,i-2)=sint1cost1*aux-sint1cub*eenew(2,l,k,iti) < enddo < enddo < EE(1,1,i-2)=EE(1,1,i-2)+e0new(1,iti)*cost1 < EE(1,2,i-2)=EE(1,2,i-2)+e0new(2,iti)+e0new(3,iti)*cost1 < EE(2,1,i-2)=EE(2,1,i-2)+e0new(2,iti)*cost1+e0new(3,iti) < EE(2,2,i-2)=EE(2,2,i-2)-e0new(1,iti) < gtEE(1,1,i-2)=gtEE(1,1,i-2)-e0new(1,iti)*sint1 < gtEE(1,2,i-2)=gtEE(1,2,i-2)-e0new(3,iti)*sint1 < gtEE(2,1,i-2)=gtEE(2,1,i-2)-e0new(2,iti)*sint1 < b1tilde(1,i-2)=b1(1,i-2) < b1tilde(2,i-2)=-b1(2,i-2) < b2tilde(1,i-2)=b2(1,i-2) < b2tilde(2,i-2)=-b2(2,i-2) --- > 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)/2.0d0) > 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)/2.0d0) > & +bnew2(2,1,iti)*dsin(theta(i-1)) > & +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 > & +bnew2(2,1,iti)*dcos(theta(i-1)) > & -bnew2(3,1,iti)*dsin(theta(i-1)/2.0d0)/2.0d0 > c if (ggb1(1,i).eq.0.0d0) then > c write(iout,*) 'i=',i,ggb1(1,i), > c &bnew1(1,1,iti)*cos(theta(i)/2.0)/2.0, > c &bnew1(2,1,iti)*cos(theta(i)), > c &bnew1(3,1,iti)*sin(theta(i)/2.0)/2.0 > c endif > b1(2,i-2)=bnew1(1,2,iti) > gtb1(2,i-2)=0.0 > b2(2,i-2)=bnew2(1,2,iti) > gtb2(2,i-2)=0.0 > EE(1,1,i-2)=eenew(1,iti)*dcos(theta(i-1)) > EE(1,2,i-2)=eeold(1,2,iti) > EE(2,1,i-2)=eeold(2,1,iti) > EE(2,2,i-2)=eeold(2,2,iti) > gtEE(1,1,i-2)=-eenew(1,iti)*dsin(theta(i-1)) > gtEE(1,2,i-2)=0.0d0 > gtEE(2,2,i-2)=0.0d0 > gtEE(2,1,i-2)=0.0d0 > c EE(2,2,iti)=0.0d0 > c EE(1,2,iti)=0.5d0*eenew(1,iti) > c EE(2,1,iti)=0.5d0*eenew(1,iti) > c b1(2,iti)=bnew1(1,2,iti)*sin(alpha(i))*sin(beta(i)) > c b2(2,iti)=bnew2(1,2,iti)*sin(alpha(i))*sin(beta(i)) > b1tilde(1,i-2)=b1(1,i-2) > b1tilde(2,i-2)=-b1(2,i-2) > b2tilde(1,i-2)=b2(1,i-2) > b2tilde(2,i-2)=-b2(2,i-2) 2853c2863 < enddo --- > enddo 7498d7507 < double precision c1(0:maxval_kcc),c2(0:maxval_kcc) 7521a7531,7532 > sumnonchebyshev=0.0d0 > sumchebyshev=0.0d0 7531a7543,7545 > c Cosines of halves thetas > costheti12=0.5d0*(1.0d0+costhet1) > costheti22=0.5d0*(1.0d0+costhet2) 7539,7547d7552 < nval=nterm_kcc_Tb(itori,itori1) < c1(0)=0.0d0 < c2(0)=0.0d0 < c1(1)=1.0d0 < c2(1)=1.0d0 < do j=2,nval < c1(j)=c1(j-1)*costhet1 < c2(j)=c2(j-1)*costhet2 < enddo 7549a7555,7560 > > 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 7554,7582c7565,7591 < sumvalc=0.0d0 < gradvalct1=0.0d0 < gradvalct2=0.0d0 < do k=1,nval < do l=1,nval < sumvalc=sumvalc+v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l) < gradvalct1=gradvalct1+ < & (k-1)*v1_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l) < gradvalct2=gradvalct2+ < & (l-1)*v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1) < enddo < enddo < gradvalct1=-gradvalct1*sinthet1 < gradvalct2=-gradvalct2*sinthet2 < sumvals=0.0d0 < gradvalst1=0.0d0 < gradvalst2=0.0d0 < do k=1,nval < do l=1,nval < sumvals=sumvals+v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l) < gradvalst1=gradvalst1+ < & (k-1)*v2_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l) < gradvalst2=gradvalst2+ < & (l-1)*v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1) < enddo < enddo < gradvalst1=-gradvalst1*sinthet1 < gradvalst2=-gradvalst2*sinthet2 < etori=etori+sint1t2n*(sumvalc*cosphi+sumvals*sinphi) --- > 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 7584c7593,7598 < glocig=glocig+j*sint1t2n*(sumvals*cosphi-sumvalc*sinphi) --- > 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)) 7586,7589c7600,7621 < glocit1=glocit1+sint1t2n*(gradvalct1*cosphi+gradvalst1*sinphi) < & +j*sint1t2n1*costhet1*sinthet2*(sumvalc*cosphi+sumvals*sinphi) < glocit2=glocit2+sint1t2n*(gradvalct2*cosphi+gradvalst2*sinphi) < & +j*sint1t2n1*sinthet1*costhet2*(sumvalc*cosphi+sumvals*sinphi) --- > 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 > 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 > c enddo > C print *, sumth1thyb, gradthybt1, sumth2thyb, gradthybt2, > C & gradtschebyshev > C & (0,nterm_kcc_Tb(itori,itori1)-1,thybt2(1), > C & dcos(theti22)**2), > C & dsin(theti22) > > C now overal sumation > C print *,"sumnon", sumnonchebyshev,sumth1thyb+sumth2thyb 7645c7677 < double precision thybt1(maxang_kcc) --- > double precision thybt1(maxtermkcc) 7656,7659c7688,7691 < iti=iabs(itortyp_kcc(itype(i-1))) < sinthet=dsin(theta(i)) < costhet=dcos(theta(i)) < do j=1,nbend_kcc_Tb(iti) --- > iti=itortyp_kcc(itype(i-1)) > sinthet=dsin(theta(i)/2.0d0) > costhet=dcos(theta(i)/2.0d0) > do j=1,nbend_kcc_Tb(iti) 7661,7663c7693,7695 < enddo < sumth1thyb=v1bend_chyb(0,iti)+ < & tschebyshev(1,nbend_kcc_Tb(iti),thybt1(1),costhet) --- > enddo > sumth1thyb=tschebyshev > & (1,nbend_kcc_Tb(iti),thybt1(1),costhet) 7667c7699,7700 < gradthybt1=gradtschebyshev(0,ihelp,thybt1(1),costhet) --- > gradthybt1=gradtschebyshev > & (0,ihelp,thybt1(1),costhet) 7670c7703,7704 < gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)-wang*gradthybt1*sinthet --- > gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang* > & gradthybt1*sinthet*(-0.5d0) 11698,11699c11732,11733 < vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxxsize) < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize --- > vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize) > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize 11748,11749c11782,11783 < vectube(2)=mod(vectube(2),boxxsize) < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize --- > vectube(2)=mod(vectube(2),boxysize) > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize 11833,11834c11867,11868 < vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxxsize) < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize --- > vectube(2)=mod((c(2,i)+c(2,i+1))/2.0d0,boxysize) > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize 11883,11884c11917,11918 < vectube(2)=mod(vectube(2),boxxsize) < if (vectube(2).lt.0) vectube(2)=vectube(2)+boxxsize --- > vectube(2)=mod(vectube(2),boxysize) > if (vectube(2).lt.0) vectube(2)=vectube(2)+boxysize 11906,11909c11940,11943 < gg_tube_SC(3,i)=gg_tube_SC(3,i) < &+ssgradtube*tubetranene(itype(i)) < gg_tube(3,i-1)= gg_tube(3,i-1) < &+ssgradtube*tubetranene(itype(i)) --- > C gg_tube_SC(3,i)=gg_tube_SC(3,i) > C &+ssgradtube*tubetranene(itype(i)) > C gg_tube(3,i-1)= gg_tube(3,i-1) > C &+ssgradtube*tubetranene(itype(i)) -------------------------------- SOURCE FILE energy_p_new.F -------------------------------- -------------------------------- SOURCE FILE energy_p_new-sep_barrier.F -------------------------------- -------------------------------- SOURCE FILE energy_p_new-sep.F -------------------------------- -------------------------------- SOURCE FILE energy_split.F -------------------------------- -------------------------------- SOURCE FILE energy_split-sep.F -------------------------------- -------------------------------- SOURCE FILE entmcm.F -------------------------------- -------------------------------- SOURCE FILE fitsq.f -------------------------------- -------------------------------- SOURCE FILE gauss.f -------------------------------- -------------------------------- SOURCE FILE gen_rand_conf.F -------------------------------- -------------------------------- SOURCE FILE geomout.F -------------------------------- -------------------------------- SOURCE FILE gnmr1.f -------------------------------- -------------------------------- SOURCE FILE gradient_p.F -------------------------------- -------------------------------- SOURCE FILE indexx.f -------------------------------- -------------------------------- SOURCE FILE initialize_p.F -------------------------------- -------------------------------- SOURCE FILE intcartderiv.F -------------------------------- -------------------------------- SOURCE FILE intcor.f -------------------------------- -------------------------------- SOURCE FILE intlocal.f -------------------------------- -------------------------------- SOURCE FILE int_to_cart.f -------------------------------- -------------------------------- SOURCE FILE isnan.f -------------------------------- -------------------------------- SOURCE FILE kinetic_lesyng.f -------------------------------- -------------------------------- SOURCE FILE lagrangian_lesyng.F -------------------------------- -------------------------------- SOURCE FILE local_move.f -------------------------------- -------------------------------- SOURCE FILE map.f -------------------------------- -------------------------------- SOURCE FILE matmult.f -------------------------------- -------------------------------- SOURCE FILE mc.F -------------------------------- -------------------------------- SOURCE FILE mcm.F -------------------------------- -------------------------------- SOURCE FILE MD_A-MTS.F -------------------------------- 1655a1656 > call enerprint(potEcomp) -------------------------------- SOURCE FILE MD.F -------------------------------- -------------------------------- SOURCE FILE minimize_p.F -------------------------------- 413d412 < include 'COMMON.CONTROL' 488,493d486 < c----- < write (iout,*) "checkgrad before SUMSL" < icheckgrad=1 < aincr=1.0d-7 < call exec_checkgrad < c----- 496,499d488 < c----- < write (iout,*) "checkgrad after SUMSL" < call exec_checkgrad < c----- -------------------------------- SOURCE FILE minim_jlee.F -------------------------------- -------------------------------- SOURCE FILE minim_mcmf.F -------------------------------- -------------------------------- SOURCE FILE misc.f -------------------------------- -------------------------------- SOURCE FILE moments.f -------------------------------- -------------------------------- SOURCE FILE MP.F -------------------------------- -------------------------------- SOURCE FILE MREMD.F -------------------------------- -------------------------------- SOURCE FILE MREMD_nosy1traj.F -------------------------------- -------------------------------- SOURCE FILE muca_md.f -------------------------------- -------------------------------- SOURCE FILE newconf.f -------------------------------- -------------------------------- SOURCE FILE parmread.F -------------------------------- 36d35 < character*3 string 788c787 < C read valence-torsional parameters --- > C read Czybyshev torsional parameters 790d788 < write (iout,*) "nkcctyp",nkcctyp 792d789 < write (iout,*) "itortyp_kcc",(itortyp_kcc(i),i=1,ntyp) 796,797c793,794 < do i=-nkcctyp+1,nkcctyp-1 < do j=-nkcctyp+1,nkcctyp-1 --- > do i=0,nkcctyp > do j=0,nkcctyp 799,800d795 < read (itorkcc,'(13x,a)',end=121,err=121) string < write (iout,*) i,j,string 806,809c801,807 < do ll=1,nterm_kcc_Tb(j,i) < read (itorkcc,*,end=121,err=121) ii,jj,kk, < & v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i) < enddo --- > read (itorkcc,*,end=121,err=121) v11_chyb(l,k,j,i) > enddo > do l=1,nterm_kcc_Tb(j,i) > read (itorkcc,*,end=121,err=121) v21_chyb(l,k,j,i) > enddo > do l=1,nterm_kcc_Tb(j,i) > read (itorkcc,*,end=121,err=121) v12_chyb(l,k,j,i) 810a809,813 > do l=1,nterm_kcc_Tb(j,i) > read (itorkcc,*,end=121,err=121) v22_chyb(l,k,j,i) > enddo > read (itorkcc,*,end=121,err=121) v1_kcc(k,j,i) > read (itorkcc,*,end=121,err=121) v2_kcc(k,j,i) 818,819c821,822 < do i=-nkcctyp+1,nkcctyp-1 < do j=-nkcctyp+1,nkcctyp-1 --- > do i=0,nkcctyp > do j=0,nkcctyp 821c824 < write (iout,'(3a5,2a15)') "itor","ival","jval","v_kcc","v2_kcc" --- > write (iout,'(2a20,a15)') "v_kcc","v1_chyb","v2_chyb" 823,827c826,836 < do l=1,nterm_kcc_Tb(j,i) < do ll=1,nterm_kcc_Tb(j,i) < write (iout,'(3i5,2f15.4)') < & k,l-1,ll-1,v1_kcc(ll,l,k,j,i),v2_kcc(ll,l,k,j,i) < enddo --- > write (iout,'(i5,f15.10,i5,2f15.10)') > & k,v1_kcc(k,j,i),1,v11_chyb(1,k,j,i),v21_chyb(1,k,j,i) > do l=2,nterm_kcc_Tb(j,i) > write (iout,'(20x,i5,2f15.10)') > & l,v11_chyb(l,k,j,i),v21_chyb(l,k,j,i) > enddo > write (iout,'(i5,f15.10,i5,2f15.10)') > & k,v2_kcc(k,j,i),1,v12_chyb(1,k,j,i),v22_chyb(1,k,j,i) > do l=2,nterm_kcc_Tb(j,i) > write (iout,'(20x,i5,2f15.10)') > & l,v12_chyb(l,k,j,i),v22_chyb(l,k,j,i) 828a838 > write (iout,'(a)') 835,836c845 < read (ithetkcc,*) ijunk < do i=-nkcctyp+1,nkcctyp-1 --- > do i=0,nkcctyp 838,839c847,848 < do j=0,nbend_kcc_Tb(i) < read (ithetkcc,*,end=121,err=121) ijunk,v1bend_chyb(j,i) --- > do j=1,nbend_kcc_Tb(i) > read (ithetkcc,*,end=121,err=121) v1bend_chyb(j,i) 845c854 < do i=-nkcctyp+1,nkcctyp-1 --- > do i=0,nkcctyp 847,848c856,857 < do k=0,nbend_kcc_Tb(i) < write(iout,'(i5,f15.5)') k,v1bend_chyb(k,i) --- > do k=1,nbend_kcc_Tb(i) > write(iout,'(i5,f15.10)') k,v1bend_chyb(k,i) 1018,1100d1026 < #ifdef NEWCORR < do i=0,nloctyp-1 < read (ifourier,*,end=115,err=115) < do ii=1,3 < do j=1,2 < read (ifourier,*,end=115,err=115) bnew1(ii,j,i) < enddo < enddo < do ii=1,3 < do j=1,2 < read (ifourier,*,end=115,err=115) bnew2(ii,j,i) < enddo < enddo < do kk=1,2 < read (ifourier,*,end=115,err=115) ccnew(kk,1,i) < read (ifourier,*,end=115,err=115) ccnew(kk,2,i) < enddo < do kk=1,2 < read (ifourier,*,end=115,err=115) ddnew(kk,1,i) < read (ifourier,*,end=115,err=115) ddnew(kk,2,i) < enddo < do ii=1,2 < do jj=1,2 < do kk=1,2 < read (ifourier,*,end=115,err=115) eenew(ii,jj,kk,i) < enddo < enddo < enddo < do ii=1,3 < read (ifourier,*,end=115,err=115) e0new(ii,i) < enddo < enddo < do i=1,nloctyp-1 < do ii=1,3 < bnew1(ii,1,-i)= bnew1(ii,1,i) < bnew1(ii,2,-i)=-bnew1(ii,2,i) < bnew2(ii,1,-i)= bnew2(ii,1,i) < bnew2(ii,2,-i)=-bnew2(ii,2,i) < enddo < do ii=1,2 < ccnew(ii,1,-i)=ccnew(ii,1,i) < ccnew(ii,2,-i)=-ccnew(ii,2,i) < ddnew(ii,1,-i)=ddnew(ii,1,i) < ddnew(ii,2,-i)=-ddnew(ii,2,i) < enddo < e0new(1,-i)= e0new(1,i) < e0new(2,-i)=-e0new(2,i) < e0new(3,-i)=-e0new(3,i) < do kk=1,2 < eenew(kk,1,1,-i)= eenew(kk,1,1,i) < eenew(kk,1,2,-i)=-eenew(kk,1,2,i) < eenew(kk,2,1,-i)=-eenew(kk,2,1,i) < eenew(kk,2,2,-i)= eenew(kk,2,2,i) < enddo < enddo < if (lprint) then < write (iout,'(a)') "Coefficients of the multibody terms" < do i=-nloctyp+1,nloctyp-1 < write (iout,*) "Type: ",onelet(iloctyp(i)) < write (iout,*) "Coefficients of the expansion of B1" < do j=1,2 < write (iout,'(3hB1(,i1,1h),3f10.5)') j,(bnew1(k,j,i),k=1,3) < enddo < write (iout,*) "Coefficients of the expansion of B2" < do j=1,2 < write (iout,'(3hB2(,i1,1h),3f10.5)') j,(bnew2(k,j,i),k=1,3) < enddo < write (iout,*) "Coefficients of the expansion of C" < write (iout,'(3hC11,2f10.5)') (ccnew(j,1,i),j=1,2) < write (iout,'(3hC12,2f10.5)') (ccnew(j,2,i),j=1,2) < write (iout,*) "Coefficients of the expansion of D" < write (iout,'(3hD11,2f10.5)') (ddnew(j,1,i),j=1,2) < write (iout,'(3hD12,2f10.5)') (ddnew(j,2,i),j=1,2) < write (iout,*) "Coefficients of the expansion of E" < write (iout,'(2hE0,3f10.5)') (e0new(j,i),j=1,3) < do j=1,2 < do k=1,2 < write (iout,'(1hE,2i1,2f10.5)') j,k,(eenew(l,j,k,i),l=1,2) < enddo < enddo < enddo < endif < #else 1103a1030,1036 > #ifdef NEWCORR > read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3) > read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3) > read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1) > read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1) > read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1) > #endif 1226c1159 < #endif --- > 1430d1362 < #ifdef TUBE 1432c1364 < read(itube,*) epspeptube,sigmapeptube --- > read(itube,*) epspeptube,sigmapeptube,tubetranenepep 1440c1372 < read(itube,*) epssctube,sigmasctube --- > read(itube,*) epssctube,sigmasctube,tubetranene(i) 1448d1379 < #endif -------------------------------- SOURCE FILE permut.F -------------------------------- -------------------------------- SOURCE FILE pinorm.f -------------------------------- -------------------------------- SOURCE FILE printmat.f -------------------------------- -------------------------------- SOURCE FILE prng_32.F -------------------------------- -------------------------------- SOURCE FILE q_measure1.F -------------------------------- -------------------------------- SOURCE FILE q_measure3.F -------------------------------- -------------------------------- SOURCE FILE q_measure.F -------------------------------- -------------------------------- SOURCE FILE randgens.f -------------------------------- -------------------------------- SOURCE FILE ran.f -------------------------------- -------------------------------- SOURCE FILE rattle.F -------------------------------- -------------------------------- SOURCE FILE readpdb.F -------------------------------- -------------------------------- SOURCE FILE readrtns_CSA.F -------------------------------- 2299,2300d2298 < write (iout,*) "Torsion-valence parameter file : ", < & torkccname(:ilen(torkccname)) 2307c2305 < write (iout,*) "Bending-torsion parameter file : ", --- > write (iout,*) "Bending parameter file : ", 2309,2310d2306 < write (iout,*) "Bending-only parameter file : ", < & thetkccname(:ilen(thetkccname)) -------------------------------- SOURCE FILE refsys.f -------------------------------- -------------------------------- SOURCE FILE regularize.F -------------------------------- -------------------------------- SOURCE FILE rescode.f -------------------------------- -------------------------------- SOURCE FILE restbin2asc.F -------------------------------- -------------------------------- SOURCE FILE rmdd.f -------------------------------- -------------------------------- SOURCE FILE rmsd.F -------------------------------- -------------------------------- SOURCE FILE sc_move.F -------------------------------- -------------------------------- SOURCE FILE shift.F -------------------------------- -------------------------------- SOURCE FILE sort.f -------------------------------- -------------------------------- SOURCE FILE ssMD.F -------------------------------- -------------------------------- SOURCE FILE stochfric.F -------------------------------- -------------------------------- SOURCE FILE sumsld.f -------------------------------- -------------------------------- SOURCE FILE surfatom.f -------------------------------- -------------------------------- SOURCE FILE test.F -------------------------------- -------------------------------- SOURCE FILE thread.F -------------------------------- -------------------------------- SOURCE FILE timing.F -------------------------------- -------------------------------- SOURCE FILE together.F -------------------------------- -------------------------------- SOURCE FILE unres.F --------------------------------