From: Bartlomiej Zaborowski Date: Sat, 17 Nov 2012 16:17:28 +0000 (-0500) Subject: 1. New file dfa.F 2. Changes in energy, initialize add readrtns for DFA_MD X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=1c58b22506d591bb7d05ee50a8c36a0d1bbc831d 1. New file dfa.F 2. Changes in energy, initialize add readrtns for DFA_MD --- diff --git a/source/unres/src_MD_DFA/COMMON.DFA b/source/unres/src_MD_DFA/COMMON.DFA new file mode 100644 index 0000000..1c750cf --- /dev/null +++ b/source/unres/src_MD_DFA/COMMON.DFA @@ -0,0 +1,101 @@ +C ======= +C COMMON.DFA +C ======= +C 2010/12/20 By Juyong Lee +C +c parameter +C [ 8 * ( Nres - 8 ) ] distance restraints +C [ 2 * ( Nres - 8 ) ] angle restraints +C [ Nres ] neighbor restraints +C Total : ~ 11 * Nres restraints +C +C + INTEGER IDFAMAX,IDFAMX2,IDFACMD,IDMAXMIN, MAXN + PARAMETER(IDFAMAX=4000,IDFAMX2=1000,IDFACMD=500,IDMAXMIN=500) + PARAMETER(MAXN=4) + real*8 wwdist,wwangle,wwnei + parameter(wwdist=1.0d0,wwangle=1.0d0,wwnei=1.0d0) + +C IDFAMAX - maximum number of DFA restraint including distance, angle and +C number of neighbors ( Max of assign statement ) +C IDFAMX2 - maximum number of atoms which are targets of restraints +C IDFACMD - maximum number of 'DFA' command call +C IDMAXMIN - Maximum number of minima of dist, angle and neighbor info. from fragments +C MAXN - Maximum Number of shell, currently 4 +C MAXRES - Maximum number of CAs + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc +C INTEGER +C DFANUM - Number of ALL DFA restrants +c IDFA[DIS, PHI, THE, NEI] - NUMBER of restraints +c IDISNUM - number of minima for a distance restraint +c IPHINUM - number of minima for a phi angle restraint +c ITHENUM - number of minima for a theta angle restraint +c INEINUM - number of minima for a number of neighbors restraint + +c IDISLIS - atom number of two atoms for distance restraint +c IPHILIS - atom numbers of four atoms for angle restraint +c ITHELIS - atom numbers of four atoms for angle restraint +c INEILIS - atom number of center of neighbor calculation +c JNEILIS - atom number of target of neighboring calculation +c JNEINUM - number of target atoms of neighboring term +C KSHELL - SHELL number + +C ishiftca - index shift for CA atoms in UNRES (1 if the 1st aa != GLY) +C ilastca - index of the last CA atom in UNRES (nres-1 if last aa != GLY) + +C old only for CHARMM +C STOAGDF - Store assign information ( How many assign within one command ) +C NMAP - mapping between dfanum and ndis, nphi, nthe, nnei + + INTEGER IDFADIS,IDFAPHI,IDFATHE,IDFANEI, + & IDISLIS,IPHILIS,ITHELIS,INEILIS, + & IDISNUM,IPHINUM,ITHENUM,INEINUM, + & FNEI, + & NCA,ICAIDX, + & STOAGDF, NMAP, IDFACAT, KDISNUM, KSHELL + & ishiftca,ilastca + COMMON /IDFA/ DFACMD, DFANUM, + & IDFADIS, IDFAPHI, IDFANEI, IDFATHE, + & IDISNUM(IDFAMAX), IPHINUM(IDFAMAX), + & ITHENUM(IDFAMAX), INEINUM(IDFAMAX), + & FNEI(IDFAMAX,IDMAXMIN), IDISLIS(2,IDFAMAX), + & IPHILIS(5,IDFAMAX), ITHELIS(5,IDFAMAX), + & INEILIS(IDFAMAX), + & KSHELL(IDFAMAX), + & IDFACAT(IDFACMD), + & KDISNUM(IDFAMAX), + & NCA, ICAIDX(MAXRES) + COMMON /IDFA2/ ishiftca,ilastca + +CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC +C +C REAL VARIABLES +C +c SCC[DIST, PHI, THE] - weight of each calculations +c FDIST - distance minima +C FPHI - phi minima +c FTHE - theta minima +C DFAEXP : calculate expential function in advance +C + REAL*8 SCCDIST, SCCPHI, SCCTHE, SCCNEI, FDIST, FPHI1, FPHI2, + & FTHE1, FTHE2, + & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC, + & WSHET, EDFABET, + & CK, SCK +c & ,DFAEXP + + COMMON /RDFA/ SCCDIST(IDFAMAX,IDMAXMIN),FDIST(IDFAMAX,IDMAXMIN), + & SCCPHI(IDFAMAX,IDMAXMIN), SCCTHE(IDFAMAX,IDMAXMIN), + & SCCNEI(IDFAMAX,IDMAXMIN), + & FPHI1(IDFAMAX,IDMAXMIN), FPHI2(IDFAMAX,IDMAXMIN), + & FTHE1(IDFAMAX,IDMAXMIN), FTHE2(IDFAMAX,IDMAXMIN), + & DIS_INC, PHI_INC, THE_INC, NEI_INC, BETA_INC, + & WSHET(MAXRES,MAXRES), EDFABET, + & CK(4),SCK(4),S1(4),S2(4) +c & ,DFAEXP(15001), + + DATA CK/1.0D0,1.58740105197D0,2.08008382305D0,2.51984209979D0/ + DATA SCK/1.0D0,1.25992104989D0,1.44224957031D0,1.58740105197D0/ + DATA S1/3.75D0,5.75D0,7.75D0,9.75D0/ + DATA S2/4.25D0,6.25D0,8.25D0,10.25D0/ diff --git a/source/unres/src_MD_DFA/dfa.F b/source/unres/src_MD_DFA/dfa.F new file mode 100644 index 0000000..576910c --- /dev/null +++ b/source/unres/src_MD_DFA/dfa.F @@ -0,0 +1,3455 @@ + subroutine init_dfa_vars + + include 'DIMENSIONS' + include 'COMMON.INTERACT' + include 'COMMON.DFA' + + integer ii + +C Number of restraints + idisnum = 0 + iphinum = 0 + ithenum = 0 + ineinum = 0 + + idislis = 0 + iphilis = 0 + ithelis = 0 + ineilis = 0 + jneilis = 0 + jneinum = 0 + kshell = 0 + fnei = 0 +C For beta + nca = 0 + icaidx = 0 + +C real variables +CC WEIGHTS for each min + sccdist = 0.0d0 + fdist = 0.0d0 + sccphi = 0.0d0 + sccthe = 0.0d0 + sccnei = 0.0d0 + fphi1 = 0.0d0 + fphi2 = 0.0d0 + fthe1 = 0.0d0 + fthe2 = 0.0d0 +C energies + edfatot = 0.0d0 + edfadis = 0.0d0 + edfaphi = 0.0d0 + edfathe = 0.0d0 + edfanei = 0.0d0 + edfabet = 0.0d0 +C weights for each E term +C these should be identical with + dis_inc = 0.0d0 + phi_inc = 0.0d0 + the_inc = 0.0d0 + nei_inc = 0.0d0 + beta_inc = 0.0d0 + wshet = 0.0d0 +C precalculate exp table! +c dfaexp = 0.0d0 +c do ii = 1, 15001 +c dfaexp(ii) = exp(-ii*0.001d0 + 0.0005d0) +c end do + + ishiftca=nnt-1 + ilastca=nct + + print *,'ishiftca=',ishiftca,'ilastca=',ilastca + + return + end + + + subroutine read_dfa_info +C +C read fragment informations +C + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.IOUNITS' + include 'COMMON.CHAIN' + include 'COMMON.DFA' + + +C NOTE THAT FILENAMES are FIXED, CURRENTLY!! +C THIS SHOULD BE MODIFIED!! + + character*320 buffer + integer iodfa + parameter(iodfa=89) + + integer i, j, nval + integer ica1, ica2,ica3,ica4,ica5 + integer ishell, inca, itmp,iitmp + double precision wtmp +C +C READ DISTANCE +C + open(iodfa, file = 'dist_dfa.dat', status = 'old', err=33) + goto 34 + 33 write(iout,'(a)') 'Error opening dist_dfa.dat file' + stop + 34 continue + write(iout,'(a)') 'dist_dfa.dat is opened!' +C read title + read(iodfa, '(a)') buffer +C read number of restraints + read(iodfa, *) IDFADIS + read(iodfa, *) dis_inc + do i=1, idfadis + read(iodfa, '(i10,1x,i10,1x,i10)') ica1, ica2, nval + + idisnum(i)=nval + idislis(1,i)=ica1 + idislis(2,i)=ica2 + + do j=1, nval + read(iodfa,*) tmp + fdist(i,j) = tmp + enddo + + do j=1, nval + read(iodfa,*) tmp + sccdist(i,j) = tmp + enddo + + enddo + close(iodfa) + +C READ ANGLE RESTRAINTS +C PHI RESTRAINTS + open(iodfa, file='phi_dfa.dat',status='old',err=35) + goto 36 + 35 write(iout,'(a)') 'Error opening dist_dfa.dat file' + stop + + 36 continue + write(iout,'(a)') 'phi_dfa.dat is opened!' + +C READ TITLE + read(iodfa, '(a)') buffer +C READ NUMBER OF RESTRAINTS + READ(iodfa, *) IDFAPHI + read(iodfa,*) phi_inc + do i=1, idfaphi + read(iodfa,'(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval + + iphinum(i)=nval + + iphilis(1,i)=ica1 + iphilis(2,i)=ica2 + iphilis(3,i)=ica3 + iphilis(4,i)=ica4 + iphilis(5,i)=ica5 + + do j=1, nval + read(iodfa,*) tmp1,tmp2 + fphi1(i,j) = tmp1 + fphi2(i,j) = tmp2 + enddo + + do j=1, nval + read(iodfa,*) tmp + sccphi(i,j) = tmp + enddo + + enddo + close(iodfa) + +C THETA RESTRAINTS + open(iodfa, file='theta_dfa.dat',status='old',err=41) + goto 42 + 41 write(iout,'(a)') 'Error opening dist_dfa.dat file' + stop + 42 continue + write(iout,'(a)') 'theta_dfa.dat is opened!' +C READ TITLE + read(iodfa, '(a)') buffer +C READ NUMBER OF RESTRAINTS + READ(iodfa, *) IDFATHE + read(iodfa,*) the_inc + + do i=1, idfathe + read(iodfa, '(5(i10,1x),1x,i10)')ica1,ica2,ica3,ica4,ica5,nval + + ithenum(i)=nval + + ithelis(1,i)=ica1 + ithelis(2,i)=ica2 + ithelis(3,i)=ica3 + ithelis(4,i)=ica4 + ithelis(5,i)=ica5 + + do j=1, nval + read(iodfa,*) tmp1,tmp2 + fthe1(i,j) = tmp1 + fthe2(i,j) = tmp2 + enddo + + do j=1, nval + read(iodfa,*) tmp + sccthe(i,j) = tmp + enddo + + enddo + close(iodfa) +C END of READING ANGLE RESTRAINT! + +C NUMBER OF NEIGHBOR CAs + open(iodfa,file='nei_dfa.dat',status='old',err=37) + goto 38 + 37 write(iout,'(a)') 'Error opening nei_dfa.dat file' + stop + 38 continue + write(iout,'(a)') 'nei_dfa.dat is opened!' +C READ TITLE + read(iodfa, '(a)') buffer +C READ NUMBER OF RESTRAINTS + READ(iodfa, *) idfanei + read(iodfa,*) nei_inc + + do i=1, idfanei + read(iodfa,'(2(i10,1x),i10)')ica1,ishell,nval + + ineilis(i)=ica1 + kshell(i)=ishell + ineinum(i)=nval + + do j=1, nval + read(iodfa,*) inca + fnei(i,j) = inca +C write(*,*) 'READ NEI:',i,j,fnei(i,j) + enddo + + do j=1, nval + read(iodfa,*) tmp + sccnei(i,j) = tmp + enddo + + enddo + close(iodfa) +C END OF NEIGHBORING CA + +C READ BETA RESTRAINT + open(iodfa, file='beta_dfa.dat',status='old',err=39) + goto 40 + 39 write(iout,'(a)') 'Error opening beta_dfa.dat file' + stop + 40 continue + write(iout,'(a)') 'beta_dfa.dat is opened!' + + read(iodfa,'(a)') buffer + read(iodfa,*) itmp + read(iodfa,*) beta_inc + + do i=1,itmp + read(iodfa,*) ica1, iitmp + do j=1,itmp + read(iodfa,*) wtmp + wshet(i,j) = wtmp +c write(*,*) 'BETA:',i,j,wtmp,wshet(i,j) + enddo + enddo + + close(iodfa) +C END OF BETA RESTRAINT + + return + END + + subroutine edfad(edfadis) + + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.DFA' + + double precision edfadis + integer i, iatm1, iatm2,idiff + double precision ckk, sckk,dist,texp + double precision jix,jiy,jiz,ep,fp,scc + + edfadis=0 + gdfad=0.0d0 + + do i=1, idfadis + + iatm1=idislis(1,i)+ishiftca + iatm2=idislis(2,i)+ishiftca + idiff = abs(iatm1-iatm2) + + JIX=c(1,iatm2)-c(1,iatm1) + JIY=c(2,iatm2)-c(2,iatm1) + JIZ=c(3,iatm2)-c(3,iatm1) + DIST=SQRT(JIX*JIX+JIY*JIY+JIZ*JIZ) + + ckk=ck(idiff) + sckk=sck(idiff) + + scc = 0.0d0 + ep = 0.0d0 + fp = 0.0d0 + + do j=1,idisnum(i) + + dd = dist-fdist(i,j) + dtmp = dd*dd/ckk + if (dtmp.ge.15.0d0) then + texp = 0.0d0 + else +c texp = dfaexp( idint(dtmp*1000)+1 )/sckk + texp = exp(-dtmp)/sckk + endif + + ep=ep+sccdist(i,j)*texp + fp=fp+sccdist(i,j)*texp*dd*2.0d0/ckk + scc=scc+sccdist(i,j) +C write(*,'(2i8,6f12.5)') i, j, dist, +C & fdist(i,j), ep, fp, sccdist(i,j), scc + + enddo + + ep = -ep/scc + fp = fp/scc + + +c IF(ABS(EP).lt.1.0d-20)THEN +c EP=0.0D0 +c ENDIF +c IF (ABS(FP).lt.1.0d-20) THEN +c FP=0.0D0 +c ENDIF + + edfadis=edfadis+ep*dis_inc*wwdist + + gdfad(1,iatm1) = gdfad(1,iatm1)-jix/dist*fp*dis_inc*wwdist + gdfad(2,iatm1) = gdfad(2,iatm1)-jiy/dist*fp*dis_inc*wwdist + gdfad(3,iatm1) = gdfad(3,iatm1)-jiz/dist*fp*dis_inc*wwdist + + gdfad(1,iatm2) = gdfad(1,iatm2)+jix/dist*fp*dis_inc*wwdist + gdfad(2,iatm2) = gdfad(2,iatm2)+jiy/dist*fp*dis_inc*wwdist + gdfad(3,iatm2) = gdfad(3,iatm2)+jiz/dist*fp*dis_inc*wwdist + + enddo + + return + end + + subroutine edfat(edfator) +C DFA torsion angle + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.DFA' + + integer i,j,ii,iii + integer iatom(5) + double precision aphi(2),athe(2),tdx(5),tdy(5),tdz(5) + double precision cwidth, cwidth2 + PARAMETER(CWIDTH=0.1D0,CWIDTH2=0.2D0,PAI=3.14159265358979323846D0) + + edfator= 0.0d0 + enephi = 0.0d0 + enethe = 0.0d0 + gdfat(:,:) = 0.0d0 + +C START OF PHI ANGLE + do i=1, idfaphi + + aphi = 0.0d0 + do iii=1,5 + iatom(iii)=iphilis(iii,i)+ishiftca + enddo + +C ANGLE VECTOR CALCULTION + RIX=C(1,IATOM(2))-C(1,IATOM(1)) + RIY=C(2,IATOM(2))-C(2,IATOM(1)) + RIZ=C(3,IATOM(2))-C(3,IATOM(1)) + + RIPX=C(1,IATOM(3))-C(1,IATOM(2)) + RIPY=C(2,IATOM(3))-C(2,IATOM(2)) + RIPZ=C(3,IATOM(3))-C(3,IATOM(2)) + + RIPPX=C(1,IATOM(4))-C(1,IATOM(3)) + RIPPY=C(2,IATOM(4))-C(2,IATOM(3)) + RIPPZ=C(3,IATOM(4))-C(3,IATOM(3)) + + RIP3X=C(1,IATOM(5))-C(1,IATOM(4)) + RIP3Y=C(2,IATOM(5))-C(2,IATOM(4)) + RIP3Z=C(3,IATOM(5))-C(3,IATOM(4)) + + GIX=RIY*RIPZ-RIZ*RIPY + GIY=RIZ*RIPX-RIX*RIPZ + GIZ=RIX*RIPY-RIY*RIPX + + GIPX=RIPY*RIPPZ-RIPZ*RIPPY + GIPY=RIPZ*RIPPX-RIPX*RIPPZ + GIPZ=RIPX*RIPPY-RIPY*RIPPX + + CIPX=C(1,IATOM(3))-C(1,IATOM(1)) + CIPY=C(2,IATOM(3))-C(2,IATOM(1)) + CIPZ=C(3,IATOM(3))-C(3,IATOM(1)) + + CIPPX=C(1,IATOM(4))-C(1,IATOM(2)) + CIPPY=C(2,IATOM(4))-C(2,IATOM(2)) + CIPPZ=C(3,IATOM(4))-C(3,IATOM(2)) + + CIP3X=C(1,IATOM(5))-C(1,IATOM(3)) + CIP3Y=C(2,IATOM(5))-C(2,IATOM(3)) + CIP3Z=C(3,IATOM(5))-C(3,IATOM(3)) + + DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ) + DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ) + DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ) + DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z) + +C END OF ANGLE VECTOR CALCULTION + + TDOT=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ + APHI(1)=TDOT/(DGI*DRIPP) + TDOT=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z + APHI(2)=TDOT/(DGIP*DRIP3) + + ephi = 0.0d0 + tfphi1=0.0d0 + tfphi2=0.0d0 + scc=0.0d0 + + do j=1, iphinum(i) + DDPS1=APHI(1)-FPHI1(i,j) + DDPS2=APHI(2)-FPHI2(i,j) + + DTMP = (DDPS1**2+DDPS2**2)/CWIDTH2 + + if (dtmp.ge.15.0d0) then + ps_tmp = 0.0d0 + else +c ps_tmp = dfaexp(idint(dtmp*1000)+1) + ps_tmp = exp(-dtmp) + endif + + ephi=ephi+sccphi(i,j)*ps_tmp + + tfphi1=tfphi1+sccphi(i,j)*ddps1/cwidth*ps_tmp + tfphi2=tfphi2+sccphi(i,j)*ddps2/cwidth*ps_tmp + + scc=scc+sccphi(i,j) +C write(*,'(2i8,8f12.6)')i,j,aphi(1),fphi1(i,j), +C & aphi(2),fphi2(i,j),tfphi1,tfphi2,ephi,sccphi(i,j) + ENDDO + + ephi=-ephi/scc*phi_inc*wwangle + tfphi1=tfphi1/scc*phi_inc*wwangle + tfphi2=tfphi2/scc*phi_inc*wwangle + + IF (ABS(EPHI).LT.1d-20) THEN + EPHI=0.0D0 + ENDIF + IF (ABS(TFPHI1).LT.1d-20) THEN + TFPHI1=0.0D0 + ENDIF + IF (ABS(TFPHI2).LT.1d-20) THEN + TFPHI2=0.0D0 + ENDIF + +C FORCE DIRECTION CALCULATION + TDX(1:5)=0.0D0 + TDY(1:5)=0.0D0 + TDZ(1:5)=0.0D0 + + DM1=1.0d0/(DGI*DRIPP) + + GIRPP=GIX*RIPPX+GIY*RIPPY+GIZ*RIPPZ + DM2=GIRPP/(DGI**3*DRIPP) + DM3=GIRPP/(DGI*DRIPP**3) + + DM4=1.0d0/(DGIP*DRIP3) + + GIRP3=GIPX*RIP3X+GIPY*RIP3Y+GIPZ*RIP3Z + DM5=GIRP3/(DGIP**3*DRIP3) + DM6=GIRP3/(DGIP*DRIP3**3) +C FIRST ATOM BY PHI1 + TDX(1)=(RIPZ*RIPPY-RIPY*RIPPZ)*DM1 + & +( GIZ* RIPY- GIY* RIPZ)*DM2 + TDY(1)=(RIPX*RIPPZ-RIPZ*RIPPX)*DM1 + & +( GIX* RIPZ- GIZ* RIPX)*DM2 + TDZ(1)=(RIPY*RIPPX-RIPX*RIPPY)*DM1 + & +( GIY* RIPX- GIX* RIPY)*DM2 + TDX(1)=TDX(1)*TFPHI1 + TDY(1)=TDY(1)*TFPHI1 + TDZ(1)=TDZ(1)*TFPHI1 +C SECOND ATOM BY PHI1 + TDX(2)=(CIPY*RIPPZ-CIPZ*RIPPY)*DM1 + & -(CIPY*GIZ-CIPZ*GIY)*DM2 + TDY(2)=(CIPZ*RIPPX-CIPX*RIPPZ)*DM1 + & -(CIPZ*GIX-CIPX*GIZ)*DM2 + TDZ(2)=(CIPX*RIPPY-CIPY*RIPPX)*DM1 + & -(CIPX*GIY-CIPY*GIX)*DM2 + TDX(2)=TDX(2)*TFPHI1 + TDY(2)=TDY(2)*TFPHI1 + TDZ(2)=TDZ(2)*TFPHI1 +C SECOND ATOM BY PHI2 + TDX(2)=TDX(2)+ + & ((RIPPZ*RIP3Y-RIPPY*RIP3Z)*DM4 + & +( GIPZ*RIPPY- GIPY*RIPPZ)*DM5)*TFPHI2 + TDY(2)=TDY(2)+ + & ((RIPPX*RIP3Z-RIPPZ*RIP3X)*DM4 + & +( GIPX*RIPPZ- GIPZ*RIPPX)*DM5)*TFPHI2 + TDZ(2)=TDZ(2)+ + & ((RIPPY*RIP3X-RIPPX*RIP3Y)*DM4 + & +( GIPY*RIPPX- GIPX*RIPPY)*DM5)*TFPHI2 +C THIRD ATOM BY PHI1 + TDX(3)=(-GIX+RIPPY*RIZ-RIPPZ*RIY)*DM1 + & -(GIY*RIZ-RIY*GIZ)*DM2+RIPPX*DM3 + TDY(3)=(-GIY+RIPPZ*RIX-RIPPX*RIZ)*DM1 + & -(GIZ*RIX-RIZ*GIX)*DM2+RIPPY*DM3 + TDZ(3)=(-GIZ+RIPPX*RIY-RIPPY*RIX)*DM1 + & -(GIX*RIY-RIX*GIY)*DM2+RIPPZ*DM3 + TDX(3)=TDX(3)*TFPHI1 + TDY(3)=TDY(3)*TFPHI1 + TDZ(3)=TDZ(3)*TFPHI1 +C THIRD ATOM BY PHI2 + TDX(3)=TDX(3)+ + & ((CIPPY*RIP3Z-CIPPZ*RIP3Y)*DM4 + & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5)*TFPHI2 + TDY(3)=TDY(3)+ + & ((CIPPZ*RIP3X-CIPPX*RIP3Z)*DM4 + & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5)*TFPHI2 + TDZ(3)=TDZ(3)+ + & ((CIPPX*RIP3Y-CIPPY*RIP3X)*DM4 + & -(CIPPX*GIPY-CIPPY*GIPX)*DM5)*TFPHI2 +C FOURTH ATOM BY PHI1 + TDX(4)=(GIX*DM1-RIPPX*DM3)*TFPHI1 + TDY(4)=(GIY*DM1-RIPPY*DM3)*TFPHI1 + TDZ(4)=(GIZ*DM1-RIPPZ*DM3)*TFPHI1 +C FOURTH ATOM BY PHI2 + TDX(4)=TDX(4)+ + & ((-GIPX+RIP3Y*RIPZ-RIP3Z*RIPY)*DM4 + & -( GIPY*RIPZ-RIPY*GIPZ)*DM5 + & + RIP3X*DM6)*TFPHI2 + TDY(4)=TDY(4)+ + & ((-GIPY+RIP3Z*RIPX-RIP3X*RIPZ)*DM4 + & -( GIPZ*RIPX-RIPZ*GIPX)*DM5 + & + RIP3Y*DM6)*TFPHI2 + TDZ(4)=TDZ(4)+ + & ((-GIPZ+RIP3X*RIPY-RIP3Y*RIPX)*DM4 + & -( GIPX*RIPY-RIPX*GIPY)*DM5 + & + RIP3Z*DM6)*TFPHI2 +C FIFTH ATOM BY PHI2 + TDX(5)=(GIPX*DM4-RIP3X*DM6)*TFPHI2 + TDY(5)=(GIPY*DM4-RIP3Y*DM6)*TFPHI2 + TDZ(5)=(GIPZ*DM4-RIP3Z*DM6)*TFPHI2 +C END OF FORCE DIRECTION +c force calcuation + DO II=1,5 + gdfat(1,IATOM(II))=gdfat(1,IATOM(II))+TDX(II) + gdfat(2,IATOM(II))=gdfat(2,IATOM(II))+TDY(II) + gdfat(3,IATOM(II))=gdfat(3,IATOM(II))+TDZ(II) + ENDDO +c energy calculation + enephi = enephi + ephi +c end of single assignment statement + ENDDO +C END OF PHI RESTRAINT + +C START OF THETA ANGLE + do i=1, idfathe + + athe = 0.0d0 + do iii=1,5 + iatom(iii)=ithelis(iii,i)+ishiftca + enddo + + +C ANGLE VECTOR CALCULTION + RIX=C(1,IATOM(2))-C(1,IATOM(1)) + RIY=C(2,IATOM(2))-C(2,IATOM(1)) + RIZ=C(3,IATOM(2))-C(3,IATOM(1)) + + RIPX=C(1,IATOM(3))-C(1,IATOM(2)) + RIPY=C(2,IATOM(3))-C(2,IATOM(2)) + RIPZ=C(3,IATOM(3))-C(3,IATOM(2)) + + RIPPX=C(1,IATOM(4))-C(1,IATOM(3)) + RIPPY=C(2,IATOM(4))-C(2,IATOM(3)) + RIPPZ=C(3,IATOM(4))-C(3,IATOM(3)) + + RIP3X=C(1,IATOM(5))-C(1,IATOM(4)) + RIP3Y=C(2,IATOM(5))-C(2,IATOM(4)) + RIP3Z=C(3,IATOM(5))-C(3,IATOM(4)) + + GIX=RIY*RIPZ-RIZ*RIPY + GIY=RIZ*RIPX-RIX*RIPZ + GIZ=RIX*RIPY-RIY*RIPX + + GIPX=RIPY*RIPPZ-RIPZ*RIPPY + GIPY=RIPZ*RIPPX-RIPX*RIPPZ + GIPZ=RIPX*RIPPY-RIPY*RIPPX + + GIPPX=RIPPY*RIP3Z-RIPPZ*RIP3Y + GIPPY=RIPPZ*RIP3X-RIPPX*RIP3Z + GIPPZ=RIPPX*RIP3Y-RIPPY*RIP3X + + CIPX=C(1,IATOM(3))-C(1,IATOM(1)) + CIPY=C(2,IATOM(3))-C(2,IATOM(1)) + CIPZ=C(3,IATOM(3))-C(3,IATOM(1)) + + CIPPX=C(1,IATOM(4))-C(1,IATOM(2)) + CIPPY=C(2,IATOM(4))-C(2,IATOM(2)) + CIPPZ=C(3,IATOM(4))-C(3,IATOM(2)) + + CIP3X=C(1,IATOM(5))-C(1,IATOM(3)) + CIP3Y=C(2,IATOM(5))-C(2,IATOM(3)) + CIP3Z=C(3,IATOM(5))-C(3,IATOM(3)) + + DGI=SQRT(GIX*GIX+GIY*GIY+GIZ*GIZ) + DGIP=SQRT(GIPX*GIPX+GIPY*GIPY+GIPZ*GIPZ) + DGIPP=SQRT(GIPPX*GIPPX+GIPPY*GIPPY+GIPPZ*GIPPZ) + DRIPP=SQRT(RIPPX*RIPPX+RIPPY*RIPPY+RIPPZ*RIPPZ) + DRIP3=SQRT(RIP3X*RIP3X+RIP3Y*RIP3Y+RIP3Z*RIP3Z) +C END OF ANGLE VECTOR CALCULTION + + TDOT=GIX*GIPX+GIY*GIPY+GIZ*GIPZ + ATHE(1)=TDOT/(DGI*DGIP) + TDOT=GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ + ATHE(2)=TDOT/(DGIP*DGIPP) + + ETHE=0.0D0 + TFTHE1=0.0D0 + TFTHE2=0.0D0 + SCC=0.0D0 + TH_TMP=0.0d0 + + do j=1,ithenum(i) + ddth1=athe(1)-fthe1(i,j) !cos(the1)-cos(the1_ref) + ddth2=athe(2)-fthe2(i,j) !cos(the2)-cos(the2_ref) + dtmp= (ddth1**2+ddth2**2)/cwidth2 + if ( dtmp .ge. 15.0d0) then + th_tmp = 0.0d0 + else +c th_tmp = dfaexp ( idint(dtmp*1000)+1 ) + th_tmp = exp(-dtmp) + end if + + ethe=ethe+sccthe(i,j)*th_tmp + + tfthe1=tfthe1+sccthe(i,j)*ddth1/cwidth*th_tmp !-dv/dcos(the1) + tfthe2=tfthe2+sccthe(i,j)*ddth2/cwidth*th_tmp !-dv/dcos(the2) + scc=scc+sccthe(i,j) +C write(*,'(2i8,8f12.6)')i,j,athe(1),fthe1(i,j), +C & athe(2),fthe2(i,j),tfthe1,tfthe2,ethe,sccthe(i,j) + enddo + + ethe=-ethe/scc*the_inc*wwangle + tfthe1=tfthe1/scc*the_inc*wwangle + tfthe2=tfthe2/scc*the_inc*wwangle + + IF (ABS(ETHE).LT.TENM20) THEN + ETHE=0.0D0 + ENDIF + IF (ABS(TFTHE1).LT.TENM20) THEN + TFTHE1=0.0D0 + ENDIF + IF (ABS(TFTHE2).LT.TENM20) THEN + TFTHE2=0.0D0 + ENDIF + + TDX(1:5)=0.0D0 + TDY(1:5)=0.0D0 + TDZ(1:5)=0.0D0 + + DM1=1.0d0/(DGI*DGIP) + DM2=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI**3*DGIP) + DM3=(GIX*GIPX+GIY*GIPY+GIZ*GIPZ)/(DGI*DGIP**3) + + DM4=1.0d0/(DGIP*DGIPP) + DM5=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP**3*DGIPP) + DM6=(GIPX*GIPPX+GIPY*GIPPY+GIPZ*GIPPZ)/(DGIP*DGIPP**3) + +C FIRST ATOM BY THETA1 + TDX(1)=((RIPZ*GIPY-RIPY*GIPZ)*DM1 + & -(GIY*RIPZ-GIZ*RIPY)*DM2)*TFTHE1 + TDY(1)=((-RIPZ*GIPX+RIPX*GIPZ)*DM1 + & -(-GIX*RIPZ+GIZ*RIPX)*DM2)*TFTHE1 + TDZ(1)=((RIPY*GIPX-RIPX*GIPY)*DM1 + & -(GIX*RIPY-GIY*RIPX)*DM2)*TFTHE1 +C SECOND ATOM BY THETA1 + TDX(2)=((CIPY*GIPZ-CIPZ*GIPY-RIPPY*GIZ+RIPPZ*GIY)*DM1 + & -(CIPY*GIZ-CIPZ*GIY)*DM2 + & +(RIPPY*GIPZ-RIPPZ*GIPY)*DM3)*TFTHE1 + TDY(2)=((CIPZ*GIPX-CIPX*GIPZ-RIPPZ*GIX+RIPPX*GIZ)*DM1 + & -(CIPZ*GIX-CIPX*GIZ)*DM2 + & +(RIPPZ*GIPX-RIPPX*GIPZ)*DM3)*TFTHE1 + TDZ(2)=((CIPX*GIPY-CIPY*GIPX-RIPPX*GIY+RIPPY*GIX)*DM1 + & -(CIPX*GIY-CIPY*GIX)*DM2 + & +(RIPPX*GIPY-RIPPY*GIPX)*DM3)*TFTHE1 +C SECOND ATOM BY THETA2 + TDX(2)=TDX(2)+ + & ((RIPPZ*GIPPY-RIPPY*GIPPZ)*DM4 + & -(GIPY*RIPPZ-GIPZ*RIPPY)*DM5)*TFTHE2 + TDY(2)=TDY(2)+ + & ((-RIPPZ*GIPPX+RIPPX*GIPPZ)*DM4 + & -(-GIPX*RIPPZ+GIPZ*RIPPX)*DM5)*TFTHE2 + TDZ(2)=TDZ(2)+ + & ((RIPPY*GIPPX-RIPPX*GIPPY)*DM4 + & -(GIPX*RIPPY-GIPY*RIPPX)*DM5)*TFTHE2 +C THIRD ATOM BY THETA1 + TDX(3)=((GIPY*RIZ-GIPZ*RIY-GIY*CIPPZ+GIZ*CIPPY)*DM1 + & -(GIY*RIZ-GIZ*RIY)*DM2 + & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM3) *TFTHE1 + TDY(3)=((GIPZ*RIX-GIPX*RIZ-GIZ*CIPPX+GIX*CIPPZ)*DM1 + & -(GIZ*RIX-GIX*RIZ)*DM2 + & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM3) *TFTHE1 + TDZ(3)=((GIPX*RIY-GIPY*RIX-GIX*CIPPY+GIY*CIPPX)*DM1 + & -(GIX*RIY-GIY*RIX)*DM2 + & -(CIPPX*GIPY-CIPPY*GIPX)*DM3) *TFTHE1 +C THIRD ATOM BY THETA2 + TDX(3)=TDX(3)+ + & ((CIPPY*GIPPZ-CIPPZ*GIPPY-RIP3Y*GIPZ+RIP3Z*GIPY)*DM4 + & -(CIPPY*GIPZ-CIPPZ*GIPY)*DM5 + & +(RIP3Y*GIPpZ-RIP3Z*GIPpY)*DM6) *TFTHE2 + TDY(3)=TDY(3)+ + & ((CIPPZ*GIPPX-CIPPX*GIPPZ-RIP3Z*GIPX+RIP3X*GIPZ)*DM4 + & -(CIPPZ*GIPX-CIPPX*GIPZ)*DM5 + & +(RIP3Z*GIPpX-RIP3X*GIPpZ)*DM6) *TFTHE2 + TDZ(3)=TDZ(3)+ + & ((CIPPX*GIPPY-CIPPY*GIPPX-RIP3X*GIPY+RIP3Y*GIPX)*DM4 + & -(CIPPX*GIPY-CIPPY*GIPX)*DM5 + & +(RIP3X*GIPpY-RIP3Y*GIPpX)*DM6) *TFTHE2 +C FOURTH ATOM BY THETA1 + TDX(4)=-((GIZ*RIPY-GIY*RIPZ)*DM1 + & -(GIPZ*RIPY-GIPY*RIPZ)*DM3) *TFTHE1 + TDY(4)=-((GIX*RIPZ-GIZ*RIPX)*DM1 + & -(GIPX*RIPZ-GIPZ*RIPX)*DM3) *TFTHE1 + TDZ(4)=-((GIY*RIPX-GIX*RIPY)*DM1 + & -(GIPY*RIPX-GIPX*RIPY)*DM3) *TFTHE1 +C FOURTH ATOM BY THETA2 + TDX(4)=TDX(4)+ + & ((GIPPY*RIPZ-GIPPZ*RIPY-GIPY*CIP3Z+GIPZ*CIP3Y)*DM4 + & -(GIPY*RIPZ-GIPZ*RIPY)*DM5 + & -(CIP3Y*GIPPZ-CIP3Z*GIPPY)*DM6)*TFTHE2 + TDY(4)=TDY(4)+ + & ((GIPPZ*RIPX-GIPPX*RIPZ-GIPZ*CIP3X+GIPX*CIP3Z)*DM4 + & -(GIPZ*RIPX-GIPX*RIPZ)*DM5 + & -(CIP3Z*GIPPX-CIP3X*GIPPZ)*DM6)*TFTHE2 + TDZ(4)=TDZ(4)+ + & ((GIPPX*RIPY-GIPPY*RIPX-GIPX*CIP3Y+GIPY*CIP3X)*DM4 + & -(GIPX*RIPY-GIPY*RIPX)*DM5 + & -(CIP3X*GIPPY-CIP3Y*GIPPX)*DM6)*TFTHE2 +C FIFTH ATOM BY THETA2 + TDX(5)=-((GIPZ*RIPPY-GIPY*RIPPZ)*DM4 + & -(GIPPZ*RIPPY-GIPPY*RIPPZ)*DM6)*TFTHE2 + TDY(5)=-((GIPX*RIPPZ-GIPZ*RIPPX)*DM4 + & -(GIPPX*RIPPZ-GIPPZ*RIPPX)*DM6)*TFTHE2 + TDZ(5)=-((GIPY*RIPPX-GIPX*RIPPY)*DM4 + & -(GIPPY*RIPPX-GIPPX*RIPPY)*DM6)*TFTHE2 +C !! END OF FORCE DIRECTION!!!! + DO II=1,5 + gdfat(1,iatom(II))=gdfat(1,iatom(II))+TDX(II) + gdfat(2,iatom(II))=gdfat(2,iatom(II))+TDY(II) + gdfat(3,iatom(II))=gdfat(3,iatom(II))+TDZ(II) + ENDDO +C energy calculation + enethe = enethe + ethe + ENDDO + + edfator = enephi + enethe + + RETURN + END + + subroutine edfan(edfanei) +C DFA neighboring CA restraint + implicit real*8 (a-h,o-z) + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.DFA' + + integer i,j,imin + integer kshnum, n1atom + + double precision enenei,tmp_n + double precision pai,hpai + double precision jix,jiy,jiz,ndiff,snorm_nei + double precision t2dx(maxres),t2dy(maxres),t2dz(maxres) + double precision dr,dr2,half,ntmp,dtmp + + parameter(dr=0.25d0,dr2=0.50d0,half=0.50d0) + parameter(pai=3.14159265358979323846D0) + parameter(hpai=1.5707963267948966D0) + parameter(snorm_nei=0.886226925452758D0) + + edfanei = 0.0d0 + enenei = 0.0d0 + gdfan = 0.0d0 + +c print*, 's1:', s1(:) +c print*, 's2:', s2(:) + + do i=1, idfanei + + kshnum=kshell(i) + n1atom=ineilis(i)+ishiftca +C write(*,*) 'kshnum,n1atom:', kshnum, n1atom + + tmp_n=0.0d0 + ftmp=0.0d0 + dnei=0.0d0 + dist=0.0d0 + t1dx=0.0d0 + t1dy=0.0d0 + t1dz=0.0d0 + t2dx=0.0d0 + t2dy=0.0d0 + t2dz=0.0d0 + + do j = ishiftca+1, ilastca + + if (n1atom.eq.j) cycle + + jix=c(1,j)-c(1,n1atom) + jiy=c(2,j)-c(2,n1atom) + jiz=c(3,j)-c(3,n1atom) + dist=sqrt(jix*jix+jiy*jiy+jiz*jiz) + +c write(*,*) n1atom, j, dist + + if(kshnum.ne.1)then + if (dist.lt.s1(kshnum).and. + & dist.gt.s2(kshnum-1)) then + + tmp_n=tmp_n+1.0d0 + +c write(*,*) 'case1:',tmp_n + + t1dx=t1dx+0.0d0 + t1dy=t1dy+0.0d0 + t1dz=t1dz+0.0d0 + t2dx(j)=0.0d0 + t2dy(j)=0.0d0 + t2dz(j)=0.0d0 + + elseif(dist.ge.s1(kshnum).and. + & dist.le.s2(kshnum)) then + + dnei=(dist-s1(kshnum))/dr2*pai + tmp_n=tmp_n + half*(1+cos(dnei)) +c write(*,*) 'case2:',tmp_n + ftmp=-pai*sin(dnei)/dr2/dist/2.0d0 +c center atom + t1dx=t1dx+jix*ftmp + t1dy=t1dy+jiy*ftmp + t1dz=t1dz+jiz*ftmp +c neighbor atoms + t2dx(j)=-jix*ftmp + t2dy(j)=-jiy*ftmp + t2dz(j)=-jiz*ftmp +c + elseif(dist.ge.s1(kshnum-1).and. + & dist.le.s2(kshnum-1)) then + dnei=(dist-s1(kshnum-1))/dr2*pai + tmp_n=tmp_n + 1.0d0 - half*(1+cos(dnei)) +c write(*,*) 'case3:',tmp_n + ftmp = hpai*sin(dnei)/dr2/dist +c center atom + t1dx=t1dx+jix*ftmp + t1dy=t1dy+jiy*ftmp + t1dz=t1dz+jiz*ftmp +c neighbor atoms + t2dx(j)=-jix*ftmp + t2dy(j)=-jiy*ftmp + t2dz(j)=-jiz*ftmp + + endif + + elseif(kshnum.eq.1) then + + if(dist.lt.s1(kshnum))then + + tmp_n=tmp_n+1.0d0 +c write(*,*) 'case4:',tmp_n + t1dx=t1dx+0.0d0 + t1dy=t1dy+0.0d0 + t1dz=t1dz+0.0d0 + t2dx(j)=0.0d0 + t2dy(j)=0.0d0 + t2dz(j)=0.0d0 + + elseif(dist.ge.s1(kshnum).and. + & dist.le.s2(kshnum))then + + dnei=(dist-s1(kshnum))/dr2*pai + tmp_n=tmp_n + half*(1+cos(dnei)) +c write(*,*) 'case5:',tmp_n + ftmp = -hpai*sin(dnei)/dr2/dist +c center atom + t1dx=t1dx+jix*ftmp + t1dy=t1dy+jiy*ftmp + t1dz=t1dz+jiz*ftmp +c neighbor atoms + t2dx(j)=-jix*ftmp + t2dy(j)=-jiy*ftmp + t2dz(j)=-jiz*ftmp + + endif + endif + enddo + + scc=0.0d0 + enei=0.0d0 + tmp_fnei=0.0d0 + ndiff=0.0d0 + + do imin=1,ineinum(i) + + ndiff = tmp_n-fnei(i,imin) + dtmp = ndiff*ndiff + + if (dtmp.ge.15.0d0) then + ntmp = 0.0d0 + else +c ntmp = dfaexp( idint(dtmp*1000) + 1 ) + ntmp = exp(-dtmp) + end if + + enei=enei+sccnei(i,imin)*ntmp + tmp_fnei=tmp_fnei- + & sccnei(i,imin)*ntmp*ndiff*2.0d0 + scc=scc+sccnei(i,imin) + +c write(*,'(a,1x,2i8,f12.7,i8,3f12.7)')'NEI:',i,imin,tmp_n, +c & fnei(i,imin),sccnei(i,imin),enei,scc + enddo + + enei=-enei/scc*snorm_nei*nei_inc*wwnei + tmp_fnei=tmp_fnei/scc*snorm_nei*nei_inc*wwnei + +c if (abs(enei).lt.1.0d-20)then +c enei=0.0d0 +c endif +c if (abs(tmp_fnei).lt.1.0d-20) then +c tmp_fnei=0.0d0 +c endif + +c force calculation + t1dx=t1dx*tmp_fnei + t1dy=t1dy*tmp_fnei + t1dz=t1dz*tmp_fnei + + do j=ishiftca+1,ilastca + t2dx(j)=t2dx(j)*tmp_fnei + t2dy(j)=t2dy(j)*tmp_fnei + t2dz(j)=t2dz(j)*tmp_fnei + enddo + + gdfan(1,n1atom)=gdfan(1,n1atom)+t1dx + gdfan(2,n1atom)=gdfan(2,n1atom)+t1dy + gdfan(3,n1atom)=gdfan(3,n1atom)+t1dz + + do j=ishiftca+1,ilastca + gdfan(1,j)=gdfan(1,j)+t2dx(j) + gdfan(2,j)=gdfan(2,j)+t2dy(j) + gdfan(3,j)=gdfan(3,j)+t2dz(j) + enddo +c energy calculation + + enenei=enenei+enei + + enddo + + edfanei=enenei + + return + end + + subroutine edfab(edfabeta) + + implicit real*8 (a-h,o-z) + + include 'DIMENSIONS' + include 'COMMON.CHAIN' + include 'COMMON.DERIV' + include 'COMMON.DFA' + + real*8 PAI + parameter(PAI=3.14159265358979323846D0) + parameter (maxca=800) +C sheet variables + real*8 bx(maxres),by(maxres),bz(maxres) + real*8 vbet(maxres,maxres) + real*8 shetfx(maxres),shetfy(maxres),shetfz(maxres) + real*8 shefx(maxres,12),shefy(maxres,12),shefz(maxres,12) + real*8 vbeta,vbetp,vbetm + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + & c00,s00,ulnex,dnex + real*8 dp45,dm45,w_beta + + real*8 cph(maxca),cth(maxca) + real*8 atx(maxca),aty(maxca),atz(maxca) + real*8 atmx(maxca),atmy(maxca),atmz(maxca) + real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca) + real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca) + real*8 sth(maxca) + real*8 astx(maxca),asty(maxca),astz(maxca) + real*8 astmx(maxca),astmy(maxca),astmz(maxca) + real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca) + real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca) + + real*8 atxnum(maxca),atynum(maxca),atznum(maxca), + & astxnum(maxca),astynum(maxca),astznum(maxca), + & atmxnum(maxca),atmynum(maxca),atmznum(maxca), + & astmxnum(maxca),astmynum(maxca),astmznum(maxca), + & atmmxnum(maxca),atmmynum(maxca),atmmznum(maxca), + & astmmxnum(maxca),astmmynum(maxca),astmmznum(maxca), + & atm3xnum(maxca),atm3ynum(maxca),atm3znum(maxca), + & astm3xnum(maxca),astm3ynum(maxca),astm3znum(maxca), + & cth_orig(maxca),sth_orig(maxca) + + common /sheca/ bx,by,bz + common /shee/ vbeta,vbet,vbetp,vbetm + common /shetf/ shetfx,shetfy,shetfz + common /shef/ shefx, shefy, shefz + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + & c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + + common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy, + $ atmmz,atm3x,atm3y,atm3z + common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy, + $ astmmz,astm3x,astm3y,astm3z + + common /coscos/ cph,cth + common /sinsin/ sth + +C End of sheet variables + + integer i,j + double precision enebet + + enebet=0.0d0 + bx=0.0d0;by=0.0d0;bz=0.0d0 + shetfx=0.0d0;shetfy=0.0d0;shetfz=0.0d0 + + gdfab=0.0d0 + + do i=ishiftca+1,ilastca + bx(i-ishiftca)=c(1,i) + by(i-ishiftca)=c(2,i) + bz(i-ishiftca)=c(3,i) + enddo + +c do i=1,ilastca-ishiftca +c read(99,*) bx(i),by(i),bz(i) +c enddo +c close(99) + + dca=0.25d0**2 + dshe=0.3d0**2 + ULHB=5.0D0 + ULDHB=5.0D0 + ULNEX=COS(60.0D0/180.0D0*PAI) + + DLHB=1.0D0 + DLDHB=1.0D0 + + DNEX=0.3D0**2 + + C00=COS((1.0D0+10.0D0/180.0D0)*PAI) + S00=SIN((1.0D0+10.0D0/180.0D0)*PAI) + + W_BETA=0.5D0 + DP45=W_BETA + DM45=W_BETA + +C END OF INITIALIZATION + + nca=ilastca-ishiftca + + call angvectors(nca) + call sheetforce(nca,wshet) + +c end of sheet energy and force + + do j=1,nca + shetfx(j)=shetfx(j)*beta_inc + shetfy(j)=shetfy(j)*beta_inc + shetfz(j)=shetfz(j)*beta_inc +c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j) + enddo + + vbeta=vbeta*beta_inc + enebet=vbeta + edfabeta=enebet + + do j=1,nca + gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j) + gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j) + gdfab(3,j+ishiftca)=gdfab(3,j+ishiftca)-shetfz(j) + enddo + +#ifdef DEBUG1 + do j=1,nca + write(*,'(5x,i5,10x,3f10.5)') j,bx(j),by(j),bz(j) + enddo + + + gdfab=0 + dinc=0.001 + do j=1,nca + cth_orig(j)=cth(j) + sth_orig(j)=sth(j) + enddo + + do j=1,nca + + bx(j)=bx(j)+dinc + call angvectors(nca) + bx(j)=bx(j)-2*dinc + call angvectors(nca) + atxnum(j)=0.5*(cth(j)-cth_orig(j))/dinc + astxnum(j)=0.5*(sth(j)-sth_orig(j))/dinc + if (j.gt.1) then + atmxnum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc + astmxnum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc + endif + if (j.gt.2) then + atmmxnum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc + astmmxnum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc + endif + if (j.gt.3) then + atm3xnum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc + astm3xnum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc + endif + bx(j)=bx(j)+dinc + by(j)=by(j)+dinc + call angvectors(nca) + by(j)=by(j)-2*dinc + call angvectors(nca) + by(j)=by(j)+dinc + atynum(j)=0.5*(cth(j)-cth_orig(j))/dinc + astynum(j)=0.5*(sth(j)-sth_orig(j))/dinc + if (j.gt.1) then + atmynum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc + astmynum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc + endif + if (j.gt.2) then + atmmynum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc + astmmynum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc + endif + if (j.gt.3) then + atm3ynum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc + astm3ynum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc + endif + + bz(j)=bz(j)+dinc + call angvectors(nca) + bz(j)=bz(j)-2*dinc + call angvectors(nca) + bz(j)=bz(j)+dinc + + atznum(j)=0.5*(cth(j)-cth_orig(j))/dinc + astznum(j)=0.5*(sth(j)-sth_orig(j))/dinc + if (j.gt.1) then + atmznum(j)=0.5*(cth(j-1)-cth_orig(j-1))/dinc + astmznum(j)=0.5*(sth(j-1)-sth_orig(j-1))/dinc + endif + if (j.gt.2) then + atmmznum(j)=0.5*(cth(j-2)-cth_orig(j-2))/dinc + astmmznum(j)=0.5*(sth(j-2)-sth_orig(j-2))/dinc + endif + if (j.gt.3) then + atm3znum(j)=0.5*(cth(j-3)-cth_orig(j-3))/dinc + astm3znum(j)=0.5*(sth(j-3)-sth_orig(j-3))/dinc + endif + + enddo + + do i=1,nca + write (*,'(2i5,a2,6f10.5)') + & i,1,"x",atxnum(i),atx(i),atxnum(i)/atx(i), + & astxnum(i),astx(i),astxnum(i)/astx(i), + & i,1,"y",atynum(i),aty(i),atynum(i)/aty(i), + & astynum(i),asty(i),astynum(i)/asty(i), + & i,1,"z",atznum(i),atz(i),atznum(i)/atz(i), + & astznum(i),astz(i),astznum(i)/astz(i), + & i,2,"x",atmxnum(i),atmx(i),atmxnum(i)/atmx(i), + & astmxnum(i),astmx(i),astmxnum(i)/astmx(i), + & i,2,"y",atmynum(i),atmy(i),atmynum(i)/atmy(i), + & astmynum(i),astmy(i),astmynum(i)/astmy(i), + & i,2,"z",atmznum(i),atmz(i),atmznum(i)/atmz(i), + & astmznum(i),astmz(i),astmznum(i)/astmz(i), + & i,3,"x",atmmxnum(i),atmmx(i),atmmxnum(i)/atmmx(i), + & astmmxnum(i),astmmx(i),astmmxnum(i)/astmmx(i), + & i,3,"y",atmmynum(i),atmmy(i),atmmynum(i)/atmmy(i), + & astmmynum(i),astmmy(i),astmmynum(i)/astmmy(i), + & i,3,"z",atmmznum(i),atmmz(i),atmmznum(i)/atmmz(i), + & astmmznum(i),astmmz(i),astmmznum(i)/astmmz(i), + & i,4,"x",atm3xnum(i),atm3x(i),atm3xnum(i)/atm3x(i), + & astm3xnum(i),astm3x(i),astm3xnum(i)/astm3x(i), + & i,4,"y",atm3ynum(i),atm3y(i),atm3ynum(i)/atm3y(i), + & astm3ynum(i),astm3y(i),astm3ynum(i)/astm3y(i), + & i,4,"z",atm3znum(i),atm3z(i),atm3znum(i)/atm3z(i), + & astm3znum(i),astm3z(i),astm3znum(i)/astm3z(i), + & i,0," ",cth_orig(i),sth_orig(i) + enddo + + + gdfab=0 + dinc=0.001 + + do j=1,nca + + bx(j)=bx(j)+dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta1=vbeta*beta_inc + bx(j)=bx(j)-2*dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta2=vbeta*beta_inc + gdfab(1,j)=(vbeta2-vbeta1)/dinc/2 + bx(j)=bx(j)+dinc + + by(j)=by(j)+dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta1=vbeta*beta_inc + by(j)=by(j)-2*dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta2=vbeta*beta_inc + gdfab(2,j)=(vbeta2-vbeta1)/dinc/2 + by(j)=by(j)+dinc + + bz(j)=bz(j)+dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta1=vbeta*beta_inc + bz(j)=bz(j)-2*dinc + call angvectors(nca) + call sheetforce(nca,wshet) + vbeta2=vbeta*beta_inc + gdfab(3,j)=(vbeta2-vbeta1)/dinc/2 + bz(j)=bz(j)+dinc + + + enddo + + + call angvectors(nca) + call sheetforce(nca,wshet) + do j=1,nca + shetfx(j)=shetfx(j)*beta_inc + shetfy(j)=shetfy(j)*beta_inc + shetfz(j)=shetfz(j)*beta_inc + enddo + + + write(*,*) 'xyz analytical and numerical gradient' + do j=1,nca + write(*,'(5x,i5,10x,6f10.5)') j,-shetfx(j),-shetfy(j),-shetfz(j) + & ,(-gdfab(i,j),i=1,3) + enddo + + do j=1,nca + write(*,'(5x,i5,10x,3f10.2)') j,shetfx(j)/gdfab(1,j), + & shetfy(j)/gdfab(2,j), + & shetfz(j)/gdfab(3,j) + enddo + + stop +#endif + + return + end +C------------------------------------------------------------------------------- + subroutine angvectors(nca) +c implicit real*4(a-h,o-z) + implicit none + integer nca + integer maxca + parameter(maxca=800) + real*8 pai,zero + parameter(PAI=3.14159265358979323846D0,zero=0.0d0) + + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 apx(maxca),apy(maxca),apz(maxca) + real*8 apmx(maxca),apmy(maxca),apmz(maxca) + real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca) + real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca) + real*8 atx(maxca),aty(maxca),atz(maxca) + real*8 atmx(maxca),atmy(maxca),atmz(maxca) + real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca) + real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca) + real*8 astx(maxca),asty(maxca),astz(maxca) + real*8 astmx(maxca),astmy(maxca),astmz(maxca) + real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca) + real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca) + real*8 sth(maxca) + real*8 cph(maxca),cth(maxca) + real*8 ulcos(maxca) + real*8 p,c + integer i, ip, ipp, ip3, j + real*8 rx(maxca, maxca), ry(maxca, maxca), rz(maxca, maxca) + real*8 rix, riy, riz, ripx, ripy, ripz, rippx, rippy, rippz + real*8 gix, giy, giz, gipx, gipy, gipz, gippx, gippy, gippz + real*8 cix, ciy, ciz, cipx, cipy, cipz + real*8 gpcrp_x, gpcrp_y, gpcrp_z, d_gpcrp, gpcrp__g + real*8 d10, d11, d12, d13, d20, d21, d22, d23, d24 + real*8 d30, d31, d32, d33, d34, d35, d40, d41, d42, d43 + real*8 d_gcr, d_gcr3, d_gmcrim,d_gmcrim3,dgmmcrimm,d_gmmcrimm3 + real*8 dg, dg3, dg30, dgm, dgm3, dgmm, dgmm3, dgp, dri + real*8 dri3, drim, drim3, drimm, drip, dripp, g3gmm, g3rim + real*8 g3x, g3y, g3z, d_gmmcrimm, g3rim_,gcr__gm + real*8 gcr_x,gcr_y,gcr_z,ggm,ggp,gmcrim__gmm + real*8 gmcrim_x,gmcrim_y,gmcrim_z,gmmcrimm__gmmm + real*8 gmmcrimm_x,gmmcrimm_y,gmmcrimm_z,gmmgm,gmmr + real*8 gmmx,gmmy,gmmz,gmrp,gmx,gmy,gmz,gpx,gpy,gpz + real*8 grpp,gx,gy,gz + real*8 rim3x,rim3y,rim3z,rimmx,rimmy,rimmz,rimx,rimy,rimz + real*8 sd10,sd11,sd20,sd21,sd22,sd30,sd31,sd32,sd40,sd41 + integer inb,nmax,iselect + + common /sheca/ bx,by,bz + common /difvec/ rx, ry, rz + common /ulang/ ulcos + common /phys1/ inb,nmax,iselect + common /phys4/ p,c + common /kyori2/ dis + common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy, + & apmmz,apm3x,apm3y,apm3z + common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy, + & atmmz,atm3x,atm3y,atm3z + common /coscos/ cph,cth + common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy, + & astmmz,astm3x,astm3y,astm3z + common /sinsin/ sth +C------------------------------------------------------------------------------- +c write(*,*) 'inside angvectors' +C initialize + p=0.1d0 + c=1.0d0 + inb=nca + cph=zero; cth=zero; sth=zero + apx=zero;apy=zero;apz=zero;apmx=zero;apmy=zero;apmz=zero + apmmx=zero;apmmy=zero;apmmz=zero;apm3x=zero;apm3y=zero;apm3z=zero + atx=zero;aty=zero;atz=zero;atmx=zero;atmy=zero;atmz=zero + atmmx=zero;atmmy=zero;atmmz=zero;atm3x=zero;atm3y=zero;atm3z=zero + astx=zero;asty=zero;astz=zero;astmx=zero;astmy=zero;astmz=zero + astmmx=zero;astmmy=zero;astmmz=zero;astm3x=zero;astm3y=zero + astm3z=zero +C end of initialize +C r[x,y,z] calc and distance calculation + rx=zero;ry=zero;rz=zero + + do i=1,inb + do j=1,inb + rx(i,j)=bx(j)-bx(i) + ry(i,j)=by(j)-by(i) + rz(i,j)=bz(j)-bz(i) + dis(i,j)=sqrt(rx(i,j)**2+ry(i,j)**2+rz(i,j)**2) +c write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i) +c write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i) +c write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i) +c write(*,*) 'dis(i,j):',i,j,dis(i,j) + enddo + enddo +c end of r[x,y,z] calc +C cos calc + do i=1,inb-2 + ip=i+1 + ipp=i+2 + + if(dis(i,ip).ge.1.0e-8.and.dis(ip,ipp).ge.1.0e-8) then + ulcos(i)=rx(i,ip)*rx(ip,ipp)+ry(i,ip)*ry(ip,ipp) + $ +rz(i,ip)*rz(ip,ipp) + ulcos(i)=ulcos(i)/(dis(i,ip)*dis(ip,ipp)) + endif + enddo +c end of virtual bond angle +c write(*,*) 'inside angvectors1' +crc do i=1,inb-3 + do i=1,inb + ip=i+1 + ipp=i+2 + ip3=i+3 + rix=bx(ip)-bx(i) + riy=by(ip)-by(i) + riz=bz(ip)-bz(i) + ripx=bx(ipp)-bx(ip) + ripy=by(ipp)-by(ip) + ripz=bz(ipp)-bz(ip) + rippx=bx(ip3)-bx(ipp) + rippy=by(ip3)-by(ipp) + rippz=bz(ip3)-bz(ipp) + + gx=riy*ripz-riz*ripy + gy=riz*ripx-rix*ripz + gz=rix*ripy-riy*ripx + gpx=ripy*rippz-ripz*rippy + gpy=ripz*rippx-ripx*rippz + gpz=ripx*rippy-ripy*rippx + gpcrp_x=gpy*ripz-gpz*ripy + gpcrp_y=gpz*ripx-gpx*ripz + gpcrp_z=gpx*ripy-gpy*ripx + d_gpcrp=sqrt(gpcrp_x**2+gpcrp_y**2+gpcrp_z**2) + gpcrp__g=gx*gpy*ripz+gpx*ripy*gz+ripx*gpz*gy + & -gz*gpy*ripx-gpz*ripy*gx-ripz*gpx*gy + + if(i.ge.2) then + rimx=bx(i)-bx(i-1) + rimy=by(i)-by(i-1) + rimz=bz(i)-bz(i-1) + gmx=rimy*riz-rimz*riy + gmy=rimz*rix-rimx*riz + gmz=rimx*riy-rimy*rix + dgm=sqrt(gmx**2+gmy**2+gmz**2) + dgm3=dgm**3 + ggm=gmx*gx+gmy*gy+gmz*gz + gmrp=gmx*ripx+gmy*ripy+gmz*ripz + drim=dis(i-1,i) + drim3=drim**3 + gcr_x=gy*riz-gz*riy + gcr_y=gz*rix-gx*riz + gcr_z=gx*riy-gy*rix + d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2) + d_gcr3=d_gcr**3 + gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy + & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy + endif +c write(*,*) 'inside angvectors2' + if(i.ge.3) then + rimmx=bx(i-1)-bx(i-2) + rimmy=by(i-1)-by(i-2) + rimmz=bz(i-1)-bz(i-2) + drimm=dis(i-2,i-1) + gmmx=rimmy*rimz-rimmz*rimy + gmmy=rimmz*rimx-rimmx*rimz + gmmz=rimmx*rimy-rimmy*rimx + dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2) + dgmm3=dgmm**3 + gmmgm=gmmx*gmx+gmmy*gmy+gmmz*gmz + gmmr=gmmx*rix+gmmy*riy+gmmz*riz + gmcrim_x=gmy*rimz-gmz*rimy + gmcrim_y=gmz*rimx-gmx*rimz + gmcrim_z=gmx*rimy-gmy*rimx + d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2) + d_gmcrim3=d_gmcrim**3 + gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy + & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy + endif + + if(i.ge.4) then + rim3x=bx(i-2)-bx(i-3) + rim3y=by(i-2)-by(i-3) + rim3z=bz(i-2)-bz(i-3) + g3x=rim3y*rimmz-rim3z*rimmy + g3y=rim3z*rimmx-rim3x*rimmz + g3z=rim3x*rimmy-rim3y*rimmx + dg30=sqrt(g3x**2+g3y**2+g3z**2) + g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz + g3rim_=g3x*rimx+g3y*rimy+g3z*rimz +cc********************************************************************** + gmmcrimm_x=gmmy*rimmz-gmmz*rimmy + gmmcrimm_y=gmmz*rimmx-gmmx*rimmz + gmmcrimm_z=gmmx*rimmy-gmmy*rimmx + d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2) + d_gmmcrimm3=d_gmmcrimm**3 + gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y + & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y + endif + + dri=dis(i,i+1) + drip=dis(i+1,i+2) + dripp=dis(i+2,i+3) + dri3=dri**3 + dg=sqrt(gx**2+gy**2+gz**2) + dgp=sqrt(gpx**2+gpy**2+gpz**2) + dg3=dg**3 + + ggp=gx*gpx+gy*gpy+gz*gpz + grpp=gx*rippx+gy*rippy+gz*rippz + + if(dg.gt.0.0D0.and.dripp.gt.0.0D0.and.dgp.gt.0.0D0 + & .and.d_gpcrp.gt.0.0D0) then + cph(i)=grpp/dg/dripp + cth(i)=ggp/dg/dgp + sth(i)=gpcrp__g/d_gpcrp/dg + else +c + cph(i)=1.0D0 + cth(i)=1.0D0 + sth(i)=0.0D0 + endif + +c write(*,*) 'inside angvectors3' + + if(dgp.gt.0.0D0.and.dg3.gt.0.0D0 + & .and.dripp.gt.0.0D0.and.d_gpcrp.gt.0.0D0) then + d10=1.0D0/(dg*dgp) + d11=ggp/(dg3*dgp) + d12=1.0D0/(dg*dripp) + d13=grpp/(dg3*dripp) + sd10=1.0D0/(d_gpcrp*dg) + sd11=gpcrp__g/(d_gpcrp*dg3) + else + d10=0.0D0 + d11=0.0D0 + d12=0.0D0 + d13=0.0D0 + sd10=0.0D0 + sd11=0.0D0 + endif + + atx(i)=(ripz*gpy-ripy*gpz)*d10 + & -(gy*ripz-gz*ripy)*d11 + aty(i)=(ripx*gpz-ripz*gpx)*d10 + & -(gz*ripx-gx*ripz)*d11 + atz(i)=(ripy*gpx-ripx*gpy)*d10 + & -(gx*ripy-gy*ripx)*d11 + astx(i)=sd10*(-gpx*ripy**2+ripx*gpz*ripz + & +ripy*gpy*ripx-gpx*ripz**2) + & -sd11*(gy*ripz-gz*ripy) + asty(i)=sd10*(-gpy*ripz**2+gpx*ripy*ripx + & -gpy*ripx**2+gpz*ripy*ripz) + & -sd11*(-gx*ripz+gz*ripx) + astz(i)=sd10*(ripy*gpy*ripz-gpz*ripx**2 + & -gpz*ripy**2+ripz*gpx*ripx) + & -sd11*(gx*ripy-gy*ripx) + apx(i)=(ripz*rippy-ripy*rippz)*d12 + & -(gy*ripz-gz*ripy)*d13 + apy(i)=(ripx*rippz-ripz*rippx)*d12 + & -(gz*ripx-gx*ripz)*d13 + apz(i)=(ripy*rippx-ripx*rippy)*d12 + & -(gx*ripy-gy*ripx)*d13 + + if(i.ge.2) then + cix=bx(ip)-bx(i-1) + ciy=by(ip)-by(i-1) + ciz=bz(ip)-bz(i-1) + cipx=bx(ipp)-bx(i) + cipy=by(ipp)-by(i) + cipz=bz(ipp)-bz(i) + ripx=bx(ipp)-bx(ip) + ripy=by(ipp)-by(ip) + ripz=bz(ipp)-bz(ip) + if(dgm3.gt.0.0D0.and.dg3.gt.0.0D0.and.drip.gt.0.0D0 + & .and.d_gcr3.gt.0.0D0) then + d20=1.0D0/(dg*dgm) + d21=ggm/(dgm3*dg) + d22=ggm/(dgm*dg3) + d23=1.0D0/(dgm*drip) + d24=gmrp/(dgm3*drip) + sd20=1.0D0/(d_gcr*dgm) + sd21=gcr__gm/(d_gcr3*dgm) + sd22=gcr__gm/(d_gcr*dgm3) + else + d20=0.0D0 + d21=0.0D0 + d22=0.0D0 + d23=0.0D0 + d24=0.0D0 + sd20=0.0D0 + sd21=0.0D0 + sd22=0.0D0 + endif + atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20 + & -(ciy*gmz-ciz*gmy)*d21 + & +(ripy*gz-ripz*gy)*d22 + atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20 + & -(ciz*gmx-cix*gmz)*d21 + & +(ripz*gx-ripx*gz)*d22 + atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20 + & -(cix*gmy-ciy*gmx)*d21 + & +(ripx*gy-ripy*gx)*d22 +cc********************************************************************** + astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy + & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix + & +gmz*gy+ripy*riy*gmx+riz*gx*ciz) + & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz) + & +gcr_z*(-ripz*rix+gy)) + & -sd22*(-gmy*ciz+gmz*ciy) + + astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix + & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz + & +riz*ripz*gmy) + & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz) + & -gcr_z*(ripz*riy+gx)) + & -sd22*(gmx*ciz-gmz*cix) + + astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz + & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy + & -riz*gx*cix) + & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx) + & +gcr_z*(ripy*riy+ripx*rix)) + & -sd22*(-gmx*ciy+gmy*cix) +cc********************************************************************** + apmx(i)=(ciy*ripz-ripy*ciz)*d23 + & -(ciy*gmz-ciz*gmy)*d24 + apmy(i)=(ciz*ripx-ripz*cix)*d23 + & -(ciz*gmx-cix*gmz)*d24 + apmz(i)=(cix*ripy-ripx*ciy)*d23 + & -(cix*gmy-ciy*gmx)*d24 + endif + + if(i.ge.3) then + if(dgm3.gt.0.0D0.and.dgmm3.gt.0.0D0.and.dri3.gt.0.0D0 + & .and.d_gmcrim3.gt.0.0D0) then + d30=1.0D0/(dgm*dgmm) + d31=gmmgm/(dgm3*dgmm) + d32=gmmgm/(dgm*dgmm3) + d33=1.0D0/(dgmm*dri) + d34=gmmr/(dgmm3*dri) + d35=gmmr/(dgmm*dri3) + sd30=1.0D0/(d_gmcrim*dgmm) + sd31=gmcrim__gmm/(d_gmcrim3*dgmm) + sd32=gmcrim__gmm/(d_gmcrim*dgmm3) + else + d30=0.0D0 + d31=0.0D0 + d32=0.0D0 + d33=0.0D0 + d34=0.0D0 + d35=0.0D0 + sd30=0.0D0 + sd31=0.0D0 + sd32=0.0D0 + endif + +c write(*,*) 'inside angvectors4' + +cc********************************************************************** + atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30 + & -(ciy*gmz-ciz*gmy)*d31 + & -(gmmy*rimmz-gmmz*rimmy)*d32 + atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30 + & -(ciz*gmx-cix*gmz)*d31 + & -(gmmz*rimmx-gmmx*rimmz)*d32 + atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30 + & -(cix*gmy-ciy*gmx)*d31 + & -(gmmx*rimmy-gmmy*rimmx)*d32 +cc********************************************************************** + astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy + & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz + & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy + & -ciy*rimy*gmmx-rimz*gmx*rimmz) + & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy) + & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy)) + & -sd32*(gmmy*rimmz-rimmy*gmmz) + + astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz + & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy + & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx + & +gmz*rimy*rimmz-rimz*ciz*gmmy) + & -sd31*(gmcrim_x*(cix*rimy-gmz) + & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx)) + & -sd32*(-gmmx*rimmz+rimmx*gmmz) + + astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz + & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx + & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy + & +rimz*ciy*gmmy+rimz*gmx*rimmx) + & -sd31*(gmcrim_x*(cix*rimz+gmy) + & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx)) + & -sd32*(gmmx*rimmy-rimmx*gmmy) +c********************************************************************** + apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33 + & -(gmmy*rimmz-gmmz*rimmy)*d34 + & +rix*d35 + apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33 + & -(gmmz*rimmx-gmmx*rimmz)*d34 + & +riy*d35 + apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33 + & -(gmmx*rimmy-gmmy*rimmx)*d34 + & +riz*d35 + endif + + if(i.ge.4) then + if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0 + & .and.drim3.gt.0.0D0 + & .and.d_gmmcrimm3.gt.0.0D0) then + d40=1.0D0/(dg30*dgmm) + d41=g3gmm/(dg30*dgmm3) + d42=1.0D0/(dg30*drim) + d43=g3rim_/(dg30*drim3) + sd40=1.0D0/(dg30*d_gmmcrimm) + sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30) + else + d40=0.0D0 + d41=0.0D0 + d42=0.0D0 + d43=0.0D0 + sd40=0.0D0 + sd41=0.0D0 + endif + atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40 + & -(gmmy*rimmz-gmmz*rimmy)*d41 + atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40 + & -(gmmz*rimmx-gmmx*rimmz)*d41 + atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40 + & -(gmmx*rimmy-gmmy*rimmx)*d41 +cc********************************************************************** + astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y + & -g3z*rimmz*rimmx+rimmy**2*g3x) + & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2) + & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx) + + astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y + & -rimmx*rimmy*g3x+rimmz**2*g3y) + & -sd41*(-gmmcrimm_x*rimmx*rimmy + & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmy) + +c & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx) + + astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z + & +g3z*rimmx**2-rimmz*rimmy*g3y) + & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz + & +gmmcrimm_z*(rimmy**2+rimmx**2)) +c********************************************************************** + apm3x(i)=g3x*d42-rimx*d43 + apm3y(i)=g3y*d42-rimy*d43 + apm3z(i)=g3z*d42-rimz*d43 + endif + enddo +c******************************************************************************* + +c write(*,*) 'inside angvectors5' + +c do i=inb-2,inb + do i=1,0 + rimx=bx(i)-bx(i-1) + rimy=by(i)-by(i-1) + rimz=bz(i)-bz(i-1) + rimmx=bx(i-1)-bx(i-2) + rimmy=by(i-1)-by(i-2) + rimmz=bz(i-1)-bz(i-2) + rim3x=bx(i-2)-bx(i-3) + rim3y=by(i-2)-by(i-3) + rim3z=bz(i-2)-bz(i-3) + gmmx=rimmy*rimz-rimmz*rimy + gmmy=rimmz*rimx-rimmx*rimz + gmmz=rimmx*rimy-rimmy*rimx + g3x=rim3y*rimmz-rim3z*rimmy + g3y=rim3z*rimmx-rim3x*rimmz + g3z=rim3x*rimmy-rim3y*rimmx + + dg30=sqrt(g3x**2+g3y**2+g3z**2) + g3gmm=g3x*gmmx+g3y*gmmy+g3z*gmmz + dgmm=sqrt(gmmx**2+gmmy**2+gmmz**2) + dgmm3=dgmm**3 + drim=dis(i-1,i) + drimm=dis(i-2,i-1) + drim3=drim**3 + g3rim_=g3x*rimx+g3y*rimy+g3z*rimz +cc********************************************************************** + gmmcrimm_x=gmmy*rimmz-gmmz*rimmy + gmmcrimm_y=gmmz*rimmx-gmmx*rimmz + gmmcrimm_z=gmmx*rimmy-gmmy*rimmx + d_gmmcrimm=sqrt(gmmcrimm_x**2+gmmcrimm_y**2+gmmcrimm_z**2) + d_gmmcrimm3=d_gmmcrimm**3 + gmmcrimm__gmmm=g3x*gmmy*rimmz+gmmx*rimmy*g3z+rimmx*gmmz*g3y + & -g3z*gmmy*rimmx-gmmz*rimmy*g3x-rimmz*gmmx*g3y + + if(dg30.gt.0.0D0.and.dgmm3.gt.0.0D0 + & .and.drim3.gt.0.0D0 + & .and.d_gmmcrimm3.gt.0.0D0) then + d40=1.0D0/(dg30*dgmm) + d41=g3gmm/(dg30*dgmm3) + d42=1.0D0/(dg30*drim) + d43=g3rim_/(dg30*drim3) + sd40=1.0D0/(dg30*d_gmmcrimm) + sd41=gmmcrimm__gmmm/(d_gmmcrimm3*dg30) + else + d40=0.0D0 + d41=0.0D0 + d42=0.0D0 + d43=0.0D0 + sd40=0.0D0 + sd41=0.0D0 + endif + atm3x(i)=(g3y*rimmz-g3z*rimmy)*d40 + & -(gmmy*rimmz-gmmz*rimmy)*d41 + atm3y(i)=(g3z*rimmx-g3x*rimmz)*d40 + & -(gmmz*rimmx-gmmx*rimmz)*d41 + atm3z(i)=(g3x*rimmy-g3y*rimmx)*d40 + & -(gmmx*rimmy-gmmy*rimmx)*d41 +cc********************************************************************** + astm3x(i)=sd40*(g3x*rimmz**2-rimmx*rimmy*g3y + & -g3z*rimmz*rimmx+rimmy**2*g3x) + & -sd41*(gmmcrimm_x*(rimmz**2+rimmy**2) + & -gmmcrimm_y*rimmy*rimmx-gmmcrimm_z*rimmz*rimmx) + + astm3y(i)=sd40*(-rimmz*rimmy*g3z+rimmx**2*g3y + & -rimmx*rimmy*g3x+rimmz**2*g3y) + & -sd41*(-gmmcrimm_x*rimmx*rimmy + & +gmmcrimm_y*(rimmx**2+rimmz**2)-gmmcrimm_z*rimmz*rimmx) + + astm3z(i)=sd40*(-g3x*rimmx*rimmz+rimmy**2*g3z + & +g3z*rimmx**2-rimmz*rimmy*g3y) + & -sd41*(-gmmcrimm_x*rimmx*rimmz-gmmcrimm_y*rimmy*rimmz + & +gmmcrimm_z*(rimmy**2+rimmx**2)) +cc********************************************************************** + apm3x(i)=g3x*d42-rimx*d43 + apm3y(i)=g3y*d42-rimy*d43 + apm3z(i)=g3z*d42-rimz*d43 + + if(i.le.inb-1) then + ip=i+1 + rix=bx(ip)-bx(i) + riy=by(ip)-by(i) + riz=bz(ip)-bz(i) + cix=bx(ip)-bx(i-1) + ciy=by(ip)-by(i-1) + ciz=bz(ip)-bz(i-1) + gmx=rimy*riz-rimz*riy + gmy=rimz*rix-rimx*riz + gmz=rimx*riy-rimy*rix + dgm=sqrt(gmx**2+gmy**2+gmz**2) + dgm3=dgm**3 + dri=dis(i,i+1) + dri3=dri**3 + gmmgm=gmmx*gmx+gmmy*gmy+gmmz+gmz + gmmr=gmmx*rix+gmmy*riy+gmmz*riz + gmcrim_x=gmy*rimz-gmz*rimy + gmcrim_y=gmz*rimx-gmx*rimz + gmcrim_z=gmx*rimy-gmy*rimx + d_gmcrim=sqrt(gmcrim_x**2+gmcrim_y**2+gmcrim_z**2) + d_gmcrim3=d_gmcrim**3 + gmcrim__gmm=gmmx*gmy*rimz+gmx*rimy*gmmz+rimx*gmz*gmmy + & -gmmz*gmy*rimx-gmz*rimy*gmmx-rimz*gmx*gmmy + + if(dgm3.gt.0.0D0.and. + & dgmm3.gt.0.0D0.and.dri3.gt.0.0D0 + & .and.d_gmcrim3.gt.0.0D0) then + d30=1.0D0/(dgm*dgmm) + d31=gmmgm/(dgm3*dgmm) + d32=gmmgm/(dgm*dgmm3) + d33=1.0D0/(dgmm*dri) + d34=gmmr/(dgmm3*dri) + d35=gmmr/(dgmm*dri3) + sd30=1.0D0/(d_gmcrim*dgmm) + sd31=gmcrim__gmm/(d_gmcrim3*dgmm) + sd32=gmcrim__gmm/(d_gmcrim*dgmm3) + + else + d30=0.0D0 + d31=0.0D0 + d32=0.0D0 + d33=0.0D0 + d34=0.0D0 + d35=0.0D0 + sd30=0.0D0 + sd31=0.0D0 + sd32=0.0D0 + endif +cc********************************************************************** + atmmx(i)=(ciy*gmmz-ciz*gmmy-rimmy*gmz+rimmz*gmy)*d30 + & -(ciy*gmz-ciz*gmy)*d31 + & -(gmmy*rimmz-gmmz*rimmy)*d32 + atmmy(i)=(ciz*gmmx-cix*gmmz-rimmz*gmx+rimmx*gmz)*d30 + & -(ciz*gmx-cix*gmz)*d31 + & -(gmmz*rimmx-gmmx*rimmz)*d32 + atmmz(i)=(cix*gmmy-ciy*gmmx-rimmx*gmy+rimmy*gmx)*d30 + & -(cix*gmy-ciy*gmx)*d31 + & -(gmmx*rimmy-gmmy*rimmx)*d32 +cc********************************************************************** + astmmx(i)=sd30*(-gmmx*ciz*rimz-gmx*rimy*rimmy + & +gmz*gmmy+rimx*ciy*gmmy+rimx*gmz*rimmz + & +rimmy*gmy*rimx+gmmz*ciz*rimx-gmmz*gmy + & -ciy*rimy*gmmx-rimz*gmx*rimmz) + & -sd31*(gmcrim_x*(-ciz*rimz-ciy*rimy) + & +gmcrim_y*(ciy*rimx+gmz)+gmcrim_z*(ciz*rimx-gmy)) + & -sd32*(gmmy*rimmz-rimmy*gmmz) + + astmmy(i)=sd30*(-rimmz*gmy*rimz+ciz*rimy*gmmz + & +gmx*gmmz+gmx*rimy*rimmx-rimx*cix*gmmy + & -rimmx*gmy*rimx+cix*rimy*gmmx-gmz*gmmx + & +gmz*rimy*rimmz-rimz*ciz*gmmy) + & -sd31*(gmcrim_x*(cix*rimy-gmz) + & +gmcrim_y*(-cix*rimx-ciz*rimz)+gmcrim_z*(ciz*rimy+gmx)) + & -sd32*(-gmmx*rimmz+rimmx*gmmz) + + astmmz(i)=sd30*(rimmy*gmy*rimz+gmmx*cix*rimz + & +gmmx*gmy-ciy*rimy*gmmz-rimx*gmz*rimmx + & -gmmz*cix*rimx-gmz*rimy*rimmy-gmx*gmmy + & +rimz*ciy*gmmy+rimz*gmx*rimmx) + & -sd31*(gmcrim_x*(cix*rimz+gmy) + & +gmcrim_y*(ciy*rimz-gmx)+gmcrim_z*(-ciy*rimy-cix*rimx)) + & -sd32*(gmmx*rimmy-rimmx*gmmy) +cc********************************************************************** + apmmx(i)=(riy*rimmz-riz*rimmy-gmmx)*d33 + & -(gmmy*rimmz-gmmz*rimmy)*d34 + & +rix*d35 + apmmy(i)=(riz*rimmx-rix*rimmz-gmmy)*d33 + & -(gmmz*rimmx-gmmx*rimmz)*d34 + & +riy*d35 + apmmz(i)=(rix*rimmy-riy*rimmx-gmmz)*d33 + & -(gmmx*rimmy-gmmy*rimmx)*d34 + & +riz*d35 + endif + +c write(*,*) 'inside angvectors6' + + if(i.eq.inb-2) then + ipp=i+2 + ripx=bx(ipp)-bx(ip) + ripy=by(ipp)-by(ip) + ripz=bz(ipp)-bz(ip) + cipx=bx(ipp)-bx(i) + cipy=by(ipp)-by(i) + cipz=bz(ipp)-bz(i) + gx=riy*ripz-riz*ripy + gy=riz*ripx-rix*ripz + gz=rix*ripy-riy*ripx + ggm=gmx*gx+gmy*gy+gmz*gz + gmrp=gmx*ripx+gmy*ripy+gmz*ripz + dg=sqrt(gx**2+gy**2+gz**2) + dg3=dg**3 + drip=dis(i+1,i+2) + gcr_x=gy*riz-gz*riy + gcr_y=gz*rix-gx*riz + gcr_z=gx*riy-gy*rix + d_gcr=sqrt(gcr_x**2+gcr_y**2+gcr_z**2) + d_gcr3=d_gcr**3 + gcr__gm=gmx*gy*riz+gx*riy*gmz+rix*gz*gmy + & -gmz*gy*rix-gz*riy*gmx-riz*gx*gmy + if(dgm3.gt.0.0D0.and. + & dg3.gt.0.0D0.and.drip.gt.0.0D0.and.d_gcr3.gt.0.0D0 + & ) then + d20=1.0D0/(dg*dgm) + d21=ggm/(dgm3*dg) + d22=ggm/(dgm*dg3) + d23=1.0D0/(dgm*drip) + d24=gmrp/(dgm3*drip) + sd20=1.0D0/(d_gcr*dgm) + sd21=gcr__gm/(d_gcr3*dgm) + sd22=gcr__gm/(d_gcr*dgm3) + else + d20=0.0D0 + d21=0.0D0 + d22=0.0D0 + d23=0.0D0 + d24=0.0D0 + sd20=0.0D0 + sd21=0.0D0 + sd22=0.0D0 + endif + atmx(i)=(ciy*gz-ciz*gy-ripy*gmz+ripz*gmy)*d20 + & -(ciy*gmz-ciz*gmy)*d21 + & +(ripy*gz-ripz*gy)*d22 + atmy(i)=(ciz*gx-cix*gz-ripz*gmx+ripx*gmz)*d20 + & -(ciz*gmx-cix*gmz)*d21 + & +(ripz*gx-ripx*gz)*d22 + atmz(i)=(cix*gy-ciy*gx-ripx*gmy+ripy*gmx)*d20 + & -(cix*gmy-ciy*gmx)*d21 + & +(ripx*gy-ripy*gx)*d22 +cc********************************************************************** + astmx(i)=sd20*(gmx*ripz*riz+gx*riy*ciy-gz*gmy + & -rix*ripy*gmy-rix*gz*ciz-ciy*gy*rix-gmz*ripz*rix + & +gmz*gy+ripy*riy*gmx+riz*gx*ciz) + & -sd21*(gcr_x*(ripz*riz+ripy*riy)+gcr_y*(-ripy*rix-gz) + & +gcr_z*(-ripz*rix+gy)) + & -sd22*(-gmy*ciz+gmz*ciy) + + astmy(i)=sd20*(ciz*gy*riz-ripz*riy*gmz-gx*gmz-gx*riy*cix + & +rix*ripx*gmy+cix*gy*rix-ripx*riy*gmx+gz*gmx-gz*riy*ciz + & +riz*ripz*gmy) + & -sd21*(gcr_x*(-ripx*riy+gz)+gcr_y*(ripx*rix+ripz*riz) + & -gcr_z*(ripz*riy+gx)) + & -sd22*(gmx*ciz-gmz*cix) + + astmz(i)=sd20*(-ciy*gy*riz-gmx*ripx*riz-gmx*gy+ripy*riy*gmz + & +rix*gz*cix+gmz*ripx*rix+gz*riy*ciy+gx*gmy-riz*ripy*gmy + & -riz*gx*cix) + & -sd21*(gcr_x*(-ripx*riz-gy)+gcr_y*(-ripy*riz+gx) + & +gcr_z*(ripy*riy+ripx*rix)) + & -sd22*(-gmx*ciy+gmy*cix) +cc********************************************************************** +c + apmx(i)=(ciy*ripz-ripy*ciz)*d23 + & -(ciy*gmz-ciz*gmy)*d24 + apmy(i)=(ciz*ripx-ripz*cix)*d23 + & -(ciz*gmx-cix*gmz)*d24 + apmz(i)=(cix*ripy-ripx*ciy)*d23 + & -(cix*gmy-ciy*gmx)*d24 + + endif + enddo + + return + end +c END of angvectors +c------------------------------------------------------------------------------- +C--------------------------------------------------------------------------------- + subroutine sheetforce(nca,wshet) + implicit none +C JYLEE +c this should be matched with dfa.fcm + integer maxca + parameter(maxca=800) +cc********************************************************************** + integer nca + integer i,k + integer inb,nmax,iselect + +c real*8 dfaexp(15001) + + real*8 vbeta,vbetp,vbetm + real*8 shefx(maxca,12) + real*8 shefy(maxca,12),shefz(maxca,12) + real*8 shetfx(maxca),shetfy(maxca),shetfz(maxca) + real*8 vbet(maxca,maxca) + real*8 wshet(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + + common /sheca/ bx,by,bz + common /phys1/ inb,nmax,iselect + common /shef/ shefx,shefy,shefz + common /shee/ vbeta,vbet,vbetp,vbetm + common /shetf/ shetfx,shetfy,shetfz + + inb=nca + do i=1,inb + shetfx(i)=0.0D0 + shetfy(i)=0.0D0 + shetfz(i)=0.0D0 + enddo + + do k=1,12 + do i=1,inb + shefx(i,k)=0.0D0 + shefy(i,k)=0.0D0 + shefz(i,k)=0.0D0 + enddo + enddo + + call sheetene(nca,wshet) + call sheetforce1 + + 887 format(a,1x,i6,3x,f12.8) + 888 format(a,1x,i4,1x,i4,3x,f12.8) + 889 format(a,1x,i4,3x,f12.8) + !write(2,*) 'coord : ' + do i=1,inb + !write(2,887) 'bx:',i,bx(i) + !write(2,887) 'by:',i,by(i) + !write(2,887) 'bz:',i,bz(i) + enddo + !write(2,*) 'After sheetforce1' + do i=1,inb + do k=1,12 + !write(2,888) 'shefx :',i,k,shefx(i,k) + !write(2,888) 'shefy :',i,k,shefy(i,k) + !write(2,888) 'shefz :',i,k,shefz(i,k) + enddo + enddo + + call sheetforce5 + + !write(2,*) 'After sheetforce5' + do i=1,inb + do k=1,12 + !write(2,888) 'shefx :',i,k,shefx(i,k) + !write(2,888) 'shefy :',i,k,shefy(i,k) + !write(2,888) 'shefz :',i,k,shefz(i,k) + enddo + enddo + + call sheetforce6 + + !write(2,*) 'After sheetforce6' + do i=1,inb + do k=1,12 + !write(2,888) 'shefx :',i,k,shefx(i,k) + !write(2,888) 'shefy :',i,k,shefy(i,k) + !write(2,888) 'shefz :',i,k,shefz(i,k) + enddo + enddo + + call sheetforce11 + + !write(2,*) 'After sheetforce11' + do i=1,inb + do k=1,12 + !write(2,888) 'shefx :',i,k,shefx(i,k) + !write(2,888) 'shefy :',i,k,shefy(i,k) + !write(2,888) 'shefz :',i,k,shefz(i,k) + enddo + enddo + + call sheetforce12 + + !write(2,*) 'After sheetforce12' + do i=1,inb + do k=1,12 + !write(2,888) 'shefx :',i,k,shefx(i,k) + !write(2,888) 'shefy :',i,k,shefy(i,k) + !write(2,888) 'shefz :',i,k,shefz(i,k) + enddo + enddo + + do i=1,inb + do k=1,12 + shetfx(i)=shetfx(i)+shefx(i,k) + shetfy(i)=shetfy(i)+shefy(i,k) + shetfz(i)=shetfz(i)+shefz(i,k) + enddo + enddo + !write(2,*) 'Beta Finished' + do i=1,inb + !write(2,889) 'shetfx : ',i,shetfx(i) + !write(2,889) 'shetfy : ',i,shetfy(i) + !write(2,889) 'shetfz : ',i,shetfz(i) + enddo + + return + end +C end sheetforce +c------------------------------------------------------------------------------- + subroutine sheetene(nca,wshet) + implicit none + integer maxca + parameter(maxca=800) +cc****************************************************************************** + +c real*8 dfaexp(15001) + real*8 dtmp1, dtmp2, dtmp3 + + real*8 vbet(maxca,maxca) + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 pin1(maxca,maxca),pin2(maxca,maxca) + real*8 pin3(maxca,maxca),pin4(maxca,maxca) + real*8 pina1(maxca,maxca),pina2(maxca,maxca) + real*8 pina3(maxca,maxca),pina4(maxca,maxca) + real*8 cph(maxca),cth(maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 ulcos(maxca) +cc********************************************************************** + real*8 astx(maxca),asty(maxca),astz(maxca) + real*8 astmx(maxca),astmy(maxca),astmz(maxca) + real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca) + real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca) + real*8 sth(maxca) + real*8 wshet(maxca,maxca) + real*8 dp45, dm45, w_beta + real*8 c00, s00, ulnex, dnex, dca,dlhb,ulhb,dshe,dldhb,uldhb + integer nca + integer i,ip,ipp,j,jp,jpp,inb,nmax,iselect + real*8 uum, uup + real*8 vbeta,vbetp,vbetm,y,y1,y2,yshe1,yshe2,yy1,yy2 + + common /sheca/ bx,by,bz + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /coscos/ cph,cth + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + & c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4 + common /shee/ vbeta,vbet,vbetp,vbetm + common /ulang/ ulcos +cc********************************************************************** + common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy, + & astmmz,astm3x,astm3y,astm3z + common /sinsin/ sth + + real*8 r_pair_mat(maxca,maxca) +ci integer istrand(maxca,maxca) +ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca) +ci common /shetest/ istrand,istrand_p,istrand_m + common /beta_p/ r_pair_mat +C------------------------------------------------------------------------------- + r_pair_mat = 0.0d0 + do i=1,inb + do j=1,inb + r_pair_mat(i,j)=wshet(i,j) +c write(*,*) 'r_pair_mat :',i,j,r_pair_mat(i,j) + enddo + enddo +c stop +c + vbeta=0.0D0 + vbetp=0.0D0 + vbetm=0.0D0 + + do i=1,inb-7 + do j=i+4,inb-3 + ip=i+1 + ipp=i+2 + jp=j+1 + jpp=j+2 +cc********************************************************************** + y1=(cth(i)*c00+sth(i)*s00-1.0D0)**2 + & +(cth(j)*c00+sth(j)*s00-1.0D0)**2 + y1=-0.5d0*y1/dca + y2=(ulcos(i)-ulnex)**2+(ulcos(ip)-ulnex)**2 + & +(ulcos(j)-ulnex)**2+(ulcos(jp)-ulnex)**2 + y2=-0.5d0*y2/dnex + +cdebug y2=0 + + y=y1+y2 + +ci if(y.ge.-4) then +ci istrand(i,j)=1 +ci else +ci istrand(i,j)=0 +ci endif + +ci if(istrand(i,j).eq.1) then + + yy1=-0.5d0*(dis(ip,jp)-ulhb)**2/dlhb + yy2=-0.5d0*(dis(ipp,jpp)-ulhb)**2/dlhb + + + pin1(i,j)=(rx(ip,jp)*rx(ip,ipp)+ry(ip,jp)*ry(ip,ipp) + $ +rz(ip,jp)*rz(ip,ipp))/(dis(ip,jp)*dis(ip,ipp)) + pin2(i,j)=(rx(ip,jp)*rx(jp,jpp)+ry(ip,jp)*ry(jp,jpp) + $ +rz(ip,jp)*rz(jp,jpp))/(dis(ip,jp)*dis(jp,jpp)) + pin3(i,j)=(rx(ipp,jpp)*rx(ip,ipp)+ry(ipp,jpp)*ry(ip,ipp) + $ +rz(ipp,jpp)*rz(ip,ipp))/(dis(ipp,jpp)*dis(ip,ipp)) + pin4(i,j)=(rx(ipp,jpp)*rx(jp,jpp)+ry(ipp,jpp)*ry(jp,jpp) + $ +rz(ipp,jpp)*rz(jp,jpp))/(dis(ipp,jpp)*dis(jp,jpp)) + + yshe1=pin1(i,j)**2+pin2(i,j)**2 + yshe1=-0.5d0*yshe1/dshe + yshe2=pin3(i,j)**2+pin4(i,j)**2 + yshe2=-0.5d0*yshe2/dshe + +ci if((yshe1+yshe2).ge.-4) then +ci istrand_p(i,j)=1 +ci else +ci istrand_p(i,j)=0 +ci endif + + +C write(*,*) 'rx(i,j):',i,j,rx(i,j),bx(j),bx(i) +C write(*,*) 'ry(i,j):',i,j,ry(i,j),by(j),by(i) +C write(*,*) 'rz(i,j):',i,j,rz(i,j),bz(j),bz(i) +C write(*,*) 'dis(i,j):',i,j,dis(i,j) +C write(*,*) 'rx(ip,jp):',ip,jp,bx(ip),bx(jp),rx(ip,jp) +C write(*,*) 'rx(ip,ipp):',ip,ipp,bx(ip),bx(ipp),rx(ip,ipp) +C write(*,*) 'pin1:',pin1(i,j) +C write(*,*) 'pin2:',pin2(i,j) +C write(*,*) 'pin3:',pin3(i,j) +C write(*,*) 'pin4:',pin4(i,j) + +C write(*,*) 'y:',y +C write(*,*) 'yy1:',yy1 +C write(*,*) 'yy2:',yy2 +C write(*,*) 'yshe1:',yshe1 +C write(*,*) 'yshe2:',yshe2 +c + +ci if (istrand_p(i,j).eq.1) then + +cd yy1=0 +cd yy2=0 +cd yshe1=0 +cd yshe2=0 + dtmp1 = y+yy1+yshe1 + dtmp2 = y+yy2+yshe2 + dtmp3 = y+yy1+yy2+yshe1+yshe2 + +C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3 +C write(*,*)'2', y,yy1,yy2 +C write(*,*)'3', yshe1,yshe2 + +cc if (dtmp3.le.-35.0d0) then +c vbetap(i,j)=-dp45*exp(dtmp3) +cc vbetap(i,j)=0.0d0 +cc else +c vbetap(i,j)=-dp45*dfaexp(idint(-dtmp3*1000)+1) + vbetap(i,j)=-dp45*exp(dtmp3) +cc end if + +cc if (dtmp1.le.-35.0d0) then +c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1) +cc vbetap1(i,j)=0.0d0 +cc else +c vbetap1(i,j)=-r_pair_mat(i+1,j+1) +c $ *dfaexp(idint(-dtmp1*1000)+1) + vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(dtmp1) +cc end if + +cc if (dtmp2.le.-35.0d0) then +C vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2) +cc vbetap2(i,j)=0.0d0 +cc else +c vbetap2(i,j)=-r_pair_mat(i+2,j+2) +c $ *dfaexp(idint(-dtmp2*1000)+1) + vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(dtmp2) +cc end if + +c vbetap(i,j)=-dp45*exp(y+yy1+yy2+yshe1+yshe2) +c vbetap1(i,j)=-r_pair_mat(i+1,j+1)*exp(y+yy1+yshe1) +c vbetap2(i,j)=-r_pair_mat(i+2,j+2)*exp(y+yy2+yshe2) + +! write(*,*) 'r_pair_mat>',i+1,j+1,r_pair_mat(i+1,j+1) +! write(*,*) 'r_pair_mat>',i+2,j+2,r_pair_mat(i+2,j+2) + +ci elseif (istrand_p(i,j).eq.0)then +ci vbetap(i,j)=0 +ci vbetap1(i,j)=0 +ci vbetap2(i,j)=0 +ci endif + + yy1=-0.5d0*(dis(ip,jpp)-ulhb)**2/dlhb + yy2=-0.5d0*(dis(ipp,jp)-ulhb)**2/dlhb + + pina1(i,j)=(rx(ip,jpp)*rx(ip,ipp)+ry(ip,jpp)*ry(ip,ipp) + $ +rz(ip,jpp)*rz(ip,ipp))/(dis(ip,jpp)*dis(ip,ipp)) + pina2(i,j)=(rx(ip,jpp)*rx(jp,jpp)+ry(ip,jpp)*ry(jp,jpp) + $ +rz(ip,jpp)*rz(jp,jpp))/(dis(ip,jpp)*dis(jp,jpp)) + pina3(i,j)=(rx(jp,ipp)*rx(ip,ipp)+ry(jp,ipp)*ry(ip,ipp) + $ +rz(jp,ipp)*rz(ip,ipp))/(dis(jp,ipp)*dis(ip,ipp)) + pina4(i,j)=(rx(jp,ipp)*rx(jp,jpp)+ry(jp,ipp)*ry(jp,jpp) + $ +rz(jp,ipp)*rz(jp,jpp))/(dis(jp,ipp)*dis(jp,jpp)) + + yshe1=pina1(i,j)**2+pina2(i,j)**2 + yshe1=-0.5d0*yshe1/dshe + yshe2=pina3(i,j)**2+pina4(i,j)**2 + yshe2=-0.5d0*yshe2/dshe + +ci if((yshe1+yshe2).ge.-4) then +ci istrand_m(i,j)=1 +ci else +ci istrand_m(i,j)=0 +ci endif + + +C write(*,*) 'pina1:',pina1(i,j) +C write(*,*) 'pina2:',pina2(i,j) +C write(*,*) 'pina3:',pina3(i,j) +C write(*,*) 'pina4:',pina4(i,j) +C write(*,*) 'yshe1:',yshe1 +C write(*,*) 'yshe2:',yshe2 +C write(*,*) 'dshe:',dshe + +ci if (istrand_m(i,j).eq.1) then + +cd yy1=0 +cd yy2=0 +cd yshe1=0 +cd yshe2=0 + + dtmp3=y+yy1+yy2+yshe1+yshe2 + dtmp1=y+yy1+yshe1 + dtmp2=y+yy2+yshe2 + +cc if(dtmp3 .le. -35.0d0) then +c vbetam(i,j)=-dm45*exp(dtmp3) +cc vbetam(i,j)=0.0d0 +cc else +c vbetam(i,j)=-dm45*dfaexp(idint(-dtmp3*1000)+1) + vbetam(i,j)=-dm45*exp(dtmp3) +cc end if + +cc if(dtmp1 .le. -35.0d0) then +c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1) +cc vbetam1(i,j)=0.0d0 +cc else +c vbetam1(i,j)=-r_pair_mat(i+1,j+2) +c $ *dfaexp(idint(-dtmp1*1000)+1) + vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(dtmp1) +cc end if + +cc if(dtmp2.le.-35.0d0) then +c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2) +cc vbetam2(i,j)=0.0d0 +cc else +c vbetam2(i,j)=-r_pair_mat(i+2,j+1) +c $ *dfaexp(idint(-dtmp2*1000)+1) + vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(dtmp2) +cc end if + +ci elseif (istrand_m(i,j).eq.0)then +ci vbetam(i,j)=0 +ci vbetam1(i,j)=0 +ci vbetam2(i,j)=0 +ci endif + + +c vbetam(i,j)=-dm45*exp(y+yy1+yy2+yshe1+yshe2) +c vbetam1(i,j)=-r_pair_mat(i+1,j+2)*exp(y+yy1+yshe1) +c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2) + +! write(*,*) 'r_pair_mat>',i+1,j+2,r_pair_mat(i+1,j+2) +! write(*,*) 'r_pair_mat>',i+2,j+1,r_pair_mat(i+2,j+1) + + uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j) + uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j) + +c write(*,*) 'uup,uum:', uup, uum + +c uup=vbetap1(i,j)+vbetap2(i,j) +c uum=vbetam1(i,j)+vbetam2(i,j) + + vbet(i,j)=uup+uum + vbetp=vbetp+uup + vbetm=vbetm+uum + vbeta=vbeta+vbet(i,j) + +ci elseif(istrand(i,j).eq.0)then +ci vbet(i,j)=0 +ci endif + +c write(*,*) 'uup,uum:',uup,uum +c write(*,*) 'vbetap(i,j):',vbetap(i,j) +c write(*,*) 'vbetap1(i,j):',vbetap1(i,j) +c write(*,*) 'vbetap2(i,j):',vbetap2(i,j) +c write(*,*) 'vbetam(i,j):',vbetam(i,j) +c write(*,*) 'vbetam1(i,j):',vbetam1(i,j) +c write(*,*) 'vbetam2(i,j):',vbetam2(i,j) +c write(*,*) 'uup:',uup +c write(*,*) 'uum:',uum +c write(*,*) 'vbetp:',vbetp +c write(*,*) 'vbetm:',vbetm +c write(*,*) 'vbet(i,j):',vbet(i,j) +c stop + + enddo + enddo + +! do i=1,inb-7 +! do j=i+4,inb-3 +! write(*,*) 'I,J:', i,j +! write(*,*) 'vbetap(i,j):',vbetap(i,j) +! write(*,*) 'vbetap1(i,j):',vbetap1(i,j) +! write(*,*) 'vbetap2(i,j):',vbetap2(i,j) +! write(*,*) 'vbetam(i,j):',vbetam(i,j) +! write(*,*) 'vbetam1(i,j):',vbetam1(i,j) +! write(*,*) 'vbetam2(i,j):',vbetam2(i,j) +! write(*,*) 'vbet(i,j):',vbet(i,j) +! enddo +! enddo + + return + end +c------------------------------------------------------------------------------- + subroutine sheetforce1 + implicit none + integer maxca + parameter(maxca=800) +cc********************************************************************** + real*8 vbet(maxca,maxca) + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 cph(maxca),cth(maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 shefx(maxca,12) + real*8 shefy(maxca,12),shefz(maxca,12) + real*8 atx(maxca),aty(maxca),atz(maxca) + real*8 atmx(maxca),atmy(maxca),atmz(maxca) + real*8 atmmx(maxca),atmmy(maxca),atmmz(maxca) + real*8 atm3x(maxca),atm3y(maxca),atm3z(maxca) + real*8 apx(maxca),apy(maxca),apz(maxca) + real*8 apmx(maxca),apmy(maxca),apmz(maxca) + real*8 apmmx(maxca),apmmy(maxca),apmmz(maxca) + real*8 apm3x(maxca),apm3y(maxca),apm3z(maxca) + real*8 ulcos(maxca) + real*8 astx(maxca),asty(maxca),astz(maxca) + real*8 astmx(maxca),astmy(maxca),astmz(maxca) + real*8 astmmx(maxca),astmmy(maxca),astmmz(maxca) + real*8 astm3x(maxca),astm3y(maxca),astm3z(maxca) + real*8 sth(maxca) + real*8 w_beta,dp45, dm45 + real*8 vbeta, vbetp, vbetm + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + integer inb,nmax,iselect + + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /coscos/ cph,cth + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /angvt/ atx,aty,atz,atmx,atmy,atmz,atmmx,atmmy, + $ atmmz,atm3x,atm3y,atm3z + common /angvp/ apx,apy,apz,apmx,apmy,apmz,apmmx,apmmy, + $ apmmz,apm3x,apm3y,apm3z + common /shef/ shefx,shefy,shefz + common /shee/ vbeta,vbet,vbetp,vbetm + common /ulang/ ulcos +c c********************************************************************** + common /angvt2/ astx,asty,astz,astmx,astmy,astmz,astmmx,astmmy, + $ astmmz,astm3x,astm3y,astm3z + common /sinsin/ sth +C-------------------------------------------------------------------------------- +c local variables + integer i,j,im3,imm,im,ip,ipp,jm,jmm,jm3,jp,jpp + real*8 c1,v1,cc1,dmm,dmm__,fx,fy,fz,c2,v2,dmm1 + real*8 c3,v3,cc2,cc3,dmm3,dmm3__,c4,v4,c7,v7,cc7,c8,v8,cc8 + real*8 c9,v9,cc9,dmm9,dmm9__,c10,v10,dmm2,dmm1__,dmm2_1,dmm2_2 + real*8 dmm7,dmm8,dmm7__,dmm8_1,dmm8_2 +C-------------------------------------------------------------------------------- + do i=4,inb-4 + im3=i-3 + imm=i-2 + im=i-1 + c1=(cth(im3)*c00+sth(im3)*s00-1)/dca + v1=0.0D0 + do j=i+1,inb-3 + v1=v1+vbet(im3,j) + enddo + cc1=(ulcos(imm)-ulnex)/dnex + dmm=cc1/(dis(imm,im)*dis(im,i)) + dmm__=cc1*ulcos(imm)/dis(im,i)**2 + fx=rx(imm,im)*dmm-rx(im,i)*dmm__ + fy=ry(imm,im)*dmm-ry(im,i)*dmm__ + fz=rz(imm,im)*dmm-rz(im,i)*dmm__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atm3x(i)*c00+astm3x(i)*s00)*c1 + fy=fy+(atm3y(i)*c00+astm3y(i)*s00)*c1 + fz=fz+(atm3z(i)*c00+astm3z(i)*s00)*c1 + shefx(i,1)=fx*v1 + shefy(i,1)=fy*v1 + shefz(i,1)=fz*v1 + enddo + + do i=3,inb-5 + imm=i-2 + im=i-1 + ip=i+1 + c2=(cth(imm)*c00+sth(imm)*s00-1)/dca + v2=0.0D0 + do j=i+2,inb-3 + v2=v2+vbet(imm,j) + enddo + cc1=(ulcos(imm)-ulnex)/dnex + cc2=(ulcos(im)-ulnex)/dnex + dmm1=cc1/(dis(imm,im)*dis(im,i)) + dmm2=cc2/(dis(im,i)*dis(i,ip)) + dmm1__=cc1*ulcos(imm)/dis(im,i)**2 + dmm2_1=cc2*ulcos(im)/dis(im,i)**2 + dmm2_2=cc2*ulcos(im)/dis(i,ip)**2 +cc********************************************************************** + fx=rx(imm,im)*dmm1-rx(im,i)*dmm1__+rx(i,ip)*dmm2-rx(im,i)*dmm2 + $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2 + fy=ry(imm,im)*dmm1-ry(im,i)*dmm1__+ry(i,ip)*dmm2-ry(im,i)*dmm2 + $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2 + fz=rz(imm,im)*dmm1-rz(im,i)*dmm1__+rz(i,ip)*dmm2-rz(im,i)*dmm2 + $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2 +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atmmx(i)*c00+astmmx(i)*s00)*c2 + fy=fy+(atmmy(i)*c00+astmmy(i)*s00)*c2 + fz=fz+(atmmz(i)*c00+astmmz(i)*s00)*c2 + shefx(i,2)=fx*v2 + shefy(i,2)=fy*v2 + shefz(i,2)=fz*v2 + enddo + do i=2,inb-6 + im=i-1 + ip=i+1 + ipp=i+2 + c3=(cth(im)*c00+sth(im)*s00-1)/dca + v3=0.0D0 + do j=i+3,inb-3 + v3=v3+vbet(im,j) + enddo + cc2=(ulcos(im)-ulnex)/dnex + cc3=(ulcos(i)-ulnex)/dnex + dmm2=cc2/(dis(im,i)*dis(i,ip)) + dmm3=cc3/(dis(i,ip)*dis(ip,ipp)) + dmm2_1=cc2*ulcos(im)/dis(im,i)**2 + dmm2_2=cc2*ulcos(im)/dis(i,ip)**2 + dmm3__=cc3*ulcos(i)/dis(i,ip)**2 + fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm2-rx(im,i)*dmm2 + $ -rx(im,i)*dmm2_1+rx(i,ip)*dmm2_2+rx(i,ip)*dmm3__ + fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm2-ry(im,i)*dmm2 + $ -ry(im,i)*dmm2_1+ry(i,ip)*dmm2_2+ry(i,ip)*dmm3__ + fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm2-rz(im,i)*dmm2 + $ -rz(im,i)*dmm2_1+rz(i,ip)*dmm2_2+rz(i,ip)*dmm3__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atmx(i)*c00+astmx(i)*s00)*c3 + fy=fy+(atmy(i)*c00+astmy(i)*s00)*c3 + fz=fz+(atmz(i)*c00+astmz(i)*s00)*c3 + shefx(i,3)=fx*v3 + shefy(i,3)=fy*v3 + shefz(i,3)=fz*v3 + enddo + do i=1,inb-7 + ip=i+1 + ipp=i+2 + c4=(cth(i)*c00+sth(i)*s00-1)/dca + v4=0.0D0 + do j=i+4,inb-3 + v4=v4+vbet(i,j) + enddo + cc3=(ulcos(i)-ulnex)/dnex + dmm3=cc3/(dis(i,ip)*dis(ip,ipp)) + dmm3__=cc3*ulcos(i)/dis(i,ip)**2 + fx=-rx(ip,ipp)*dmm3+rx(i,ip)*dmm3__ + fy=-ry(ip,ipp)*dmm3+ry(i,ip)*dmm3__ + fz=-rz(ip,ipp)*dmm3+rz(i,ip)*dmm3__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atx(i)*c00+astx(i)*s00)*c4 + fy=fy+(aty(i)*c00+asty(i)*s00)*c4 + fz=fz+(atz(i)*c00+astz(i)*s00)*c4 + shefx(i,4)=fx*v4 + shefy(i,4)=fy*v4 + shefz(i,4)=fz*v4 + enddo + do j=8,inb + jm3=j-3 + jmm=j-2 + jm=j-1 + c7=(cth(jm3)*c00+sth(jm3)*s00-1)/dca + v7=0.0D0 + do i=1,j-7 + v7=v7+vbet(i,jm3) + enddo + cc7=(ulcos(jmm)-ulnex)/dnex + dmm=cc7/(dis(jmm,jm)*dis(jm,j)) + dmm__=cc7*ulcos(jmm)/dis(jm,j)**2 + fx=rx(jmm,jm)*dmm-rx(jm,j)*dmm__ + fy=ry(jmm,jm)*dmm-ry(jm,j)*dmm__ + fz=rz(jmm,jm)*dmm-rz(jm,j)*dmm__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atm3x(j)*c00+astm3x(j)*s00)*c7 + fy=fy+(atm3y(j)*c00+astm3y(j)*s00)*c7 + fz=fz+(atm3z(j)*c00+astm3z(j)*s00)*c7 + shefx(j,7)=fx*v7 + shefy(j,7)=fy*v7 + shefz(j,7)=fz*v7 + enddo + do j=7,inb-1 + jm=j-1 + jmm=j-2 + jp=j+1 + c8=(cth(jmm)*c00+sth(jmm)*s00-1)/dca + v8=0.0D0 + do i=1,j-6 + v8=v8+vbet(i,jmm) + enddo + cc7=(ulcos(jmm)-ulnex)/dnex + cc8=(ulcos(jm)-ulnex)/dnex + dmm7=cc7/(dis(jmm,jm)*dis(jm,j)) + dmm8=cc8/(dis(jm,j)*dis(j,jp)) + dmm7__=cc7*ulcos(jmm)/dis(jm,j)**2 + dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2 + dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2 + fx=rx(jmm,jm)*dmm7+rx(j,jp)*dmm8-rx(jm,j)*dmm8 + $ -rx(jm,j)*dmm7__-rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2 + fy=ry(jmm,jm)*dmm7+ry(j,jp)*dmm8-ry(jm,j)*dmm8 + $ -ry(jm,j)*dmm7__-ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2 + fz=rz(jmm,jm)*dmm7+rz(j,jp)*dmm8-rz(jm,j)*dmm8 + $ -rz(jm,j)*dmm7__-rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2 +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atmmx(j)*c00+astmmx(j)*s00)*c8 + fy=fy+(atmmy(j)*c00+astmmy(j)*s00)*c8 + fz=fz+(atmmz(j)*c00+astmmz(j)*s00)*c8 + shefx(j,8)=fx*v8 + shefy(j,8)=fy*v8 + shefz(j,8)=fz*v8 + enddo + + do j=6,inb-2 + jm=j-1 + jp=j+1 + jpp=j+2 + c9=(cth(jm)*c00+sth(jm)*s00-1)/dca + v9=0.0D0 + do i=1,j-5 + v9=v9+vbet(i,jm) + enddo + cc8=(ulcos(jm)-ulnex)/dnex + cc9=(ulcos(j)-ulnex)/dnex + dmm8=cc8/(dis(jm,j)*dis(j,jp)) + dmm9=cc9/(dis(j,jp)*dis(jp,jpp)) + dmm8_1=cc8*ulcos(jm)/dis(jm,j)**2 + dmm8_2=cc8*ulcos(jm)/dis(j,jp)**2 + dmm9__=cc9*ulcos(j)/dis(j,jp)**2 + fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm8-rx(jm,j)*dmm8 + $ -rx(jm,j)*dmm8_1+rx(j,jp)*dmm8_2+rx(j,jp)*dmm9__ + fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm8-ry(jm,j)*dmm8 + $ -ry(jm,j)*dmm8_1+ry(j,jp)*dmm8_2+ry(j,jp)*dmm9__ + fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm8-rz(jm,j)*dmm8 + $ -rz(jm,j)*dmm8_1+rz(j,jp)*dmm8_2+rz(j,jp)*dmm9__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atmx(j)*c00+astmx(j)*s00)*c9 + fy=fy+(atmy(j)*c00+astmy(j)*s00)*c9 + fz=fz+(atmz(j)*c00+astmz(j)*s00)*c9 + shefx(j,9)=fx*v9 + shefy(j,9)=fy*v9 + shefz(j,9)=fz*v9 + enddo + + do j=5,inb-3 + jp=j+1 + jpp=j+2 + c10=(cth(j)*c00+sth(j)*s00-1)/dca + v10=0.0D0 + do i=1,j-4 + v10=v10+vbet(i,j) + enddo + cc9=(ulcos(j)-ulnex)/dnex + dmm9=cc9/(dis(j,jp)*dis(jp,jpp)) + dmm9__=cc9*ulcos(j)/dis(j,jp)**2 + fx=-rx(jp,jpp)*dmm9+rx(j,jp)*dmm9__ + fy=-ry(jp,jpp)*dmm9+ry(j,jp)*dmm9__ + fz=-rz(jp,jpp)*dmm9+rz(j,jp)*dmm9__ +cd fx=0 +cd fy=0 +cd fz=0 + fx=fx+(atx(j)*c00+astx(j)*s00)*c10 + fy=fy+(aty(j)*c00+asty(j)*s00)*c10 + fz=fz+(atz(j)*c00+astz(j)*s00)*c10 + shefx(j,10)=fx*v10 + shefy(j,10)=fy*v10 + shefz(j,10)=fz*v10 + enddo + + return + end +c---------------------------------------------------------------------------- + subroutine sheetforce5 + implicit none + integer maxca + parameter(maxca=800) +cc********************************************************************** + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 pin1(maxca,maxca),pin2(maxca,maxca) + real*8 pin3(maxca,maxca),pin4(maxca,maxca) + real*8 pina1(maxca,maxca),pina2(maxca,maxca) + real*8 pina3(maxca,maxca),pina4(maxca,maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 shefx(maxca,12),shefy(maxca,12) + real*8 shefz(maxca,12) + real*8 dp45,dm45,w_beta + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + integer inb,nmax,iselect +cc********************************************************************** + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4 + common /shef/ shefx,shefy,shefz +ci integer istrand(maxca,maxca) +ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca) +ci common /shetest/ istrand,istrand_p,istrand_m +c******************************************************************************** +c local variables + integer i,imm,im,jp,jpp,j + real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z + real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z + real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z + real*8 y66x,y66y,y66z,yy6,yyy4,yyy5a,yyy5b + real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z + real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b +c******************************************************************************** + do i=3,inb-5 + imm=i-2 + im=i-1 + do j=i+2,inb-3 + jp=j+1 + jpp=j+2 + +ci if(istrand(imm,j).eq.1 +ci & .and.(istrand_p(imm,j)+istrand_m(imm,j)).ge.1) then + + + yy1=-(dis(i,jpp)-ulhb)/dlhb + y1x=rx(jpp,i)/dis(i,jpp) + y1y=ry(jpp,i)/dis(i,jpp) + y1z=rz(jpp,i)/dis(i,jpp) + y11x=yy1*y1x + y11y=yy1*y1y + y11z=yy1*y1z + + yy33=1.0D0/(dis(im,jp)*dis(im,i)) + yyy3=pin1(imm,j)/(dis(im,i)**2) + yy3=-pin1(imm,j)/dshe + y3x=(yy33*rx(im,jp)-yyy3*rx(im,i))*yy3 + y3y=(yy33*ry(im,jp)-yyy3*ry(im,i))*yy3 + y3z=(yy33*rz(im,jp)-yyy3*rz(im,i))*yy3 + + yy44=1.0D0/(dis(i,jpp)*dis(im,i)) + yyy4a=pin3(imm,j)/(dis(i,jpp)**2) + yyy4b=pin3(imm,j)/(dis(im,i)**2) + yy4=-pin3(imm,j)/dshe + y4x=(yy44*(rx(i,jpp)-rx(im,i))+yyy4a*rx(i,jpp) + $ -yyy4b*rx(im,i))*yy4 + y4y=(yy44*(ry(i,jpp)-ry(im,i))+yyy4a*ry(i,jpp) + $ -yyy4b*ry(im,i))*yy4 + y4z=(yy44*(rz(i,jpp)-rz(im,i))+yyy4a*rz(i,jpp) + $ -yyy4b*rz(im,i))*yy4 + + + yy55=1.0D0/(dis(i,jpp)*dis(jp,jpp)) + yyy5=pin4(imm,j)/(dis(i,jpp)**2) + yy5=-pin4(imm,j)/dshe + y5x=(-yy55*rx(jp,jpp)+yyy5*rx(i,jpp))*yy5 + y5y=(-yy55*ry(jp,jpp)+yyy5*ry(i,jpp))*yy5 + y5z=(-yy55*rz(jp,jpp)+yyy5*rz(i,jpp))*yy5 + + sx=y11x+y3x+y4x+y5x + sy=y11y+y3y+y4y+y5y + sz=y11z+y3z+y4z+y5z + + sx1=y3x + sy1=y3y + sz1=y3z + sx2=y11x+y4x+y5x + sy2=y11y+y4y+y5y + sz2=y11z+y4z+y5z + + shefx(i,5)=shefx(i,5)-sx*vbetap(imm,j) + $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j) + shefy(i,5)=shefy(i,5)-sy*vbetap(imm,j) + $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j) + shefz(i,5)=shefz(i,5)-sz*vbetap(imm,j) + $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j) + +! shefx(i,5)=shefx(i,5) +! $ -sx1*vbetap1(imm,j)-sx2*vbetap2(imm,j) +! shefy(i,5)=shefy(i,5) +! $ -sy1*vbetap1(imm,j)-sy2*vbetap2(imm,j) +! shefz(i,5)=shefz(i,5) +! $ -sz1*vbetap1(imm,j)-sz2*vbetap2(imm,j) + + yy6=-(dis(i,jp)-uldhb)/dldhb + y6x=rx(jp,i)/dis(i,jp) + y6y=ry(jp,i)/dis(i,jp) + y6z=rz(jp,i)/dis(i,jp) + y66x=yy6*y6x + y66y=yy6*y6y + y66z=yy6*y6z + + yy88=1.0D0/(dis(im,jpp)*dis(im,i)) + yyy8=pina1(imm,j)/(dis(im,i)**2) + yy8=-pina1(imm,j)/dshe + y8x=(yy88*rx(im,jpp)-yyy8*rx(im,i))*yy8 + y8y=(yy88*ry(im,jpp)-yyy8*ry(im,i))*yy8 + y8z=(yy88*rz(im,jpp)-yyy8*rz(im,i))*yy8 + + yy99=1.0D0/(dis(jp,i)*dis(im,i)) + yyy9a=pina3(imm,j)/(dis(jp,i)**2) + yyy9b=pina3(imm,j)/(dis(im,i)**2) + yy9=-pina3(imm,j)/dshe + y9x=(yy99*(rx(jp,i)+rx(im,i))-yyy9a*rx(jp,i) + $ -yyy9b*rx(im,i))*yy9 + y9y=(yy99*(ry(jp,i)+ry(im,i))-yyy9a*ry(jp,i) + $ -yyy9b*ry(im,i))*yy9 + y9z=(yy99*(rz(jp,i)+rz(im,i))-yyy9a*rz(jp,i) + $ -yyy9b*rz(im,i))*yy9 + + yy1010=1.0D0/(dis(jp,i)*dis(jp,jpp)) + yyy10=pina4(imm,j)/(dis(jp,i)**2) + yy10=-pina4(imm,j)/dshe + y10x=(yy1010*rx(jp,jpp)-yyy10*rx(jp,i))*yy10 + y10y=(yy1010*ry(jp,jpp)-yyy10*ry(jp,i))*yy10 + y10z=(yy1010*rz(jp,jpp)-yyy10*rz(jp,i))*yy10 + + sx=y66x+y8x+y9x+y10x + sy=y66y+y8y+y9y+y10y + sz=y66z+y8z+y9z+y10z + + sx1=y8x + sy1=y8y + sz1=y8z + sx2=y66x+y9x+y10x + sy2=y66y+y9y+y10y + sz2=y66z+y9z+y10z + + shefx(i,5)=shefx(i,5)-sx*vbetam(imm,j) + $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j) + shefy(i,5)=shefy(i,5)-sy*vbetam(imm,j) + $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j) + shefz(i,5)=shefz(i,5)-sz*vbetam(imm,j) + $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j) + +! shefx(i,5)=shefx(i,5) +! $ -sx1*vbetam1(imm,j)-sx2*vbetam2(imm,j) +! shefy(i,5)=shefy(i,5) +! $ -sy1*vbetam1(imm,j)-sy2*vbetam2(imm,j) +! shefz(i,5)=shefz(i,5) +! $ -sz1*vbetam1(imm,j)-sz2*vbetam2(imm,j) + +ci endif + + enddo + enddo + + return + end +c--------------------------------------------------------------------------c + subroutine sheetforce6 + implicit none + integer maxca + parameter(maxca=800) +cc********************************************************************** + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 pin1(maxca,maxca),pin2(maxca,maxca) + real*8 pin3(maxca,maxca),pin4(maxca,maxca) + real*8 pina1(maxca,maxca),pina2(maxca,maxca) + real*8 pina3(maxca,maxca),pina4(maxca,maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 shefx(maxca,12),shefy(maxca,12) + real*8 shefz(maxca,12) + real*8 dp45,dm45,w_beta + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + integer inb,nmax,iselect +cc********************************************************************** + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4 + common /shef/ shefx,shefy,shefz +ci integer istrand(maxca,maxca) +ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca) +ci common /shetest/ istrand,istrand_p,istrand_m +cc********************************************************************** +C local variables + integer i,imm,im,jp,jpp,j,ip + real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z + real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z + real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y + real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z + real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy8,yyy9a,yyy9b,yyy4 + real*8 yyy3a,yyy3b,y66z,yy6,yyy5a,yyy5b +C******************************************************************************** + do i=2,inb-6 + ip=i+1 + im=i-1 + do j=i+3,inb-3 + jp=j+1 + jpp=j+2 + +ci if(istrand(im,j).eq.1 +ci & .and.(istrand_p(im,j)+istrand_m(im,j)).ge.1) then + + + yy1=-(dis(i,jp)-ulhb)/dlhb + y1x=rx(jp,i)/dis(i,jp) + y1y=ry(jp,i)/dis(i,jp) + y1z=rz(jp,i)/dis(i,jp) + y11x=yy1*y1x + y11y=yy1*y1y + y11z=yy1*y1z + + yy33=1.0D0/(dis(i,jp)*dis(i,ip)) + yyy3a=pin1(im,j)/(dis(i,jp)**2) + yyy3b=pin1(im,j)/(dis(i,ip)**2) + yy3=-pin1(im,j)/dshe + y3x=(-yy33*(rx(i,ip)+rx(i,jp))+yyy3a*rx(i,jp) + $ +yyy3b*rx(i,ip))*yy3 + y3y=(-yy33*(ry(i,ip)+ry(i,jp))+yyy3a*ry(i,jp) + $ +yyy3b*ry(i,ip))*yy3 + y3z=(-yy33*(rz(i,ip)+rz(i,jp))+yyy3a*rz(i,jp) + $ +yyy3b*rz(i,ip))*yy3 + + yy44=1.0D0/(dis(i,jp)*dis(jp,jpp)) + yyy4=pin2(im,j)/(dis(i,jp)**2) + yy4=-pin2(im,j)/dshe + y4x=(-yy44*rx(jp,jpp)+yyy4*rx(i,jp))*yy4 + y4y=(-yy44*ry(jp,jpp)+yyy4*ry(i,jp))*yy4 + y4z=(-yy44*rz(jp,jpp)+yyy4*rz(i,jp))*yy4 + + yy55=1.0D0/(dis(ip,jpp)*dis(i,ip)) + yyy5=pin3(im,j)/(dis(i,ip)**2) + yy5=-pin3(im,j)/dshe + y5x=(-yy55*rx(ip,jpp)+yyy5*rx(i,ip))*yy5 + y5y=(-yy55*ry(ip,jpp)+yyy5*ry(i,ip))*yy5 + y5z=(-yy55*rz(ip,jpp)+yyy5*rz(i,ip))*yy5 + + sx=y11x+y3x+y4x+y5x + sy=y11y+y3y+y4y+y5y + sz=y11z+y3z+y4z+y5z + + sx1=y11x+y3x+y4x + sy1=y11y+y3y+y4y + sz1=y11z+y3z+y4z + sx2=y5x + sy2=y5y + sz2=y5z + + shefx(i,6)=shefx(i,6)-sx*vbetap(im,j) + $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j) + shefy(i,6)=shefy(i,6)-sy*vbetap(im,j) + $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j) + shefz(i,6)=shefz(i,6)-sz*vbetap(im,j) + $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j) +! shefx(i,6)=shefx(i,6) +! $ -sx1*vbetap1(im,j)-sx2*vbetap2(im,j) +! shefy(i,6)=shefy(i,6) +! $ -sy1*vbetap1(im,j)-sy2*vbetap2(im,j) +! shefz(i,6)=shefz(i,6) +! $ -sz1*vbetap1(im,j)-sz2*vbetap2(im,j) + + yy6=-(dis(jpp,i)-uldhb)/dldhb + y6x=rx(jpp,i)/dis(jpp,i) + y6y=ry(jpp,i)/dis(jpp,i) + y6z=rz(jpp,i)/dis(jpp,i) + y66x=yy6*y6x + y66y=yy6*y6y + y66z=yy6*y6z + + yy88=1.0D0/(dis(i,jpp)*dis(i,ip)) + yyy8a=pina1(im,j)/(dis(i,jpp)**2) + yyy8b=pina1(im,j)/(dis(i,ip)**2) + yy8=-pina1(im,j)/dshe + y8x=(-yy88*(rx(i,jpp)+rx(i,ip))+yyy8a*rx(i,jpp) + $ +yyy8b*rx(i,ip))*yy8 + y8y=(-yy88*(ry(i,jpp)+ry(i,ip))+yyy8a*ry(i,jpp) + $ +yyy8b*ry(i,ip))*yy8 + y8z=(-yy88*(rz(i,jpp)+rz(i,ip))+yyy8a*rz(i,jpp) + $ +yyy8b*rz(i,ip))*yy8 + + yy99=1.0D0/(dis(i,jpp)*dis(jp,jpp)) + yyy9=pina2(im,j)/(dis(i,jpp)**2) + yy9=-pina2(im,j)/dshe + y9x=(-yy99*rx(jp,jpp)+yyy9*rx(i,jpp))*yy9 + y9y=(-yy99*ry(jp,jpp)+yyy9*ry(i,jpp))*yy9 + y9z=(-yy99*rz(jp,jpp)+yyy9*rz(i,jpp))*yy9 + + yy1010=1.0D0/(dis(jp,ip)*dis(i,ip)) + yyy10=pina3(im,j)/(dis(i,ip)**2) + yy10=-pina3(im,j)/dshe + y10x=(-yy1010*rx(jp,ip)+yyy10*rx(i,ip))*yy10 + y10y=(-yy1010*ry(jp,ip)+yyy10*ry(i,ip))*yy10 + y10z=(-yy1010*rz(jp,ip)+yyy10*rz(i,ip))*yy10 + + sx=y66x+y8x+y9x+y10x + sy=y66y+y8y+y9y+y10y + sz=y66z+y8z+y9z+y10z + + sx1=y66x+y8x+y9x + sy1=y66y+y8y+y9y + sz1=y66z+y8z+y9z + sx2=y10x + sy2=y10y + sz2=y10z + + shefx(i,6)=shefx(i,6)-sx*vbetam(im,j) + $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j) + shefy(i,6)=shefy(i,6)-sy*vbetam(im,j) + $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j) + shefz(i,6)=shefz(i,6)-sz*vbetam(im,j) + $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j) + +! shefx(i,6)=shefx(i,6) +! $ -sx1*vbetam1(im,j)-sx2*vbetam2(im,j) +! shefy(i,6)=shefy(i,6) +! $ -sy1*vbetam1(im,j)-sy2*vbetam2(im,j) +! shefz(i,6)=shefz(i,6) +! $ -sz1*vbetam1(im,j)-sz2*vbetam2(im,j) + +ci endif + + enddo + enddo + + return + end +c----------------------------------------------------------------------- + subroutine sheetforce11 + implicit none + integer maxca + parameter(maxca=800) +cc********************************************************************** + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 pin1(maxca,maxca),pin2(maxca,maxca) + real*8 pin3(maxca,maxca),pin4(maxca,maxca) + real*8 pina1(maxca,maxca),pina2(maxca,maxca) + real*8 pina3(maxca,maxca),pina4(maxca,maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 shefx(maxca,12),shefy(maxca,12) + real*8 shefz(maxca,12) + real*8 dp45,dm45,w_beta + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + integer inb,nmax,iselect +cc********************************************************************** + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4 + common /shef/ shefx,shefy,shefz +ci integer istrand(maxca,maxca) +ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca) +ci common /shetest/ istrand,istrand_p,istrand_m +C******************************************************************************** +C local variables + integer j,jm,jmm,ip,i,ipp + real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z + real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y + real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y + real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y + real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy4,yyy5a,yyy5b,yy6 + real*8 yyy9a,yyy9b,y5z,y66z,y9z,yyy8 +C******************************************************************************** + + do j=7,inb-1 + jm=j-1 + jmm=j-2 + do i=1,j-6 + ip=i+1 + ipp=i+2 + +ci if(istrand(i,jmm).eq.1 +ci & .and.(istrand_p(i,jmm)+istrand_m(i,jmm)).ge.1) then + + + yy1=-(dis(ipp,j)-ulhb)/dlhb + y1x=rx(ipp,j)/dis(ipp,j) + y1y=ry(ipp,j)/dis(ipp,j) + y1z=rz(ipp,j)/dis(ipp,j) + y11x=yy1*y1x + y11y=yy1*y1y + y11z=yy1*y1z + + yy33=1.0D0/(dis(ip,jm)*dis(jm,j)) + yyy3=pin2(i,jmm)/(dis(jm,j)**2) + yy3=-pin2(i,jmm)/dshe + y3x=(yy33*rx(ip,jm)-yyy3*rx(jm,j))*yy3 + y3y=(yy33*ry(ip,jm)-yyy3*ry(jm,j))*yy3 + y3z=(yy33*rz(ip,jm)-yyy3*rz(jm,j))*yy3 + + yy44=1.0D0/(dis(ipp,j)*dis(ip,ipp)) + yyy4=pin3(i,jmm)/(dis(ipp,j)**2) + yy4=-pin3(i,jmm)/dshe + y4x=(yy44*rx(ip,ipp)-yyy4*rx(ipp,j))*yy4 + y4y=(yy44*ry(ip,ipp)-yyy4*ry(ipp,j))*yy4 + y4z=(yy44*rz(ip,ipp)-yyy4*rz(ipp,j))*yy4 + + yy55=1.0D0/(dis(ipp,j)*dis(jm,j)) + yyy5a=pin4(i,jmm)/(dis(ipp,j)**2) + yyy5b=pin4(i,jmm)/(dis(jm,j)**2) + yy5=-pin4(i,jmm)/dshe + y5x=(yy55*(rx(jm,j)+rx(ipp,j))-yyy5a*rx(ipp,j) + $ -yyy5b*rx(jm,j))*yy5 + y5y=(yy55*(ry(jm,j)+ry(ipp,j))-yyy5a*ry(ipp,j) + $ -yyy5b*ry(jm,j))*yy5 + y5z=(yy55*(rz(jm,j)+rz(ipp,j))-yyy5a*rz(ipp,j) + $ -yyy5b*rz(jm,j))*yy5 + + sx=y11x+y3x+y4x+y5x + sy=y11y+y3y+y4y+y5y + sz=y11z+y3z+y4z+y5z + + sx1=y3x + sy1=y3y + sz1=y3z + sx2=y11x+y4x+y5x + sy2=y11y+y4y+y5y + sz2=y11z+y4z+y5z + + shefx(j,11)=shefx(j,11)-sx*vbetap(i,jmm) + $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm) + shefy(j,11)=shefy(j,11)-sy*vbetap(i,jmm) + $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm) + shefz(j,11)=shefz(j,11)-sz*vbetap(i,jmm) + $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm) + +! shefx(j,11)=shefx(j,11) +! $ -sx1*vbetap1(i,jmm)-sx2*vbetap2(i,jmm) +! shefy(j,11)=shefy(j,11) +! $ -sy1*vbetap1(i,jmm)-sy2*vbetap2(i,jmm) +! shefz(j,11)=shefz(j,11) +! $ -sz1*vbetap1(i,jmm)-sz2*vbetap2(i,jmm) + + yy6=-(dis(ip,j)-uldhb)/dldhb + y6x=rx(ip,j)/dis(ip,j) + y6y=ry(ip,j)/dis(ip,j) + y6z=rz(ip,j)/dis(ip,j) + y66x=yy6*y6x + y66y=yy6*y6y + y66z=yy6*y6z + + yy88=1.0D0/(dis(ip,j)*dis(ip,ipp)) + yyy8=pina1(i,jmm)/(dis(ip,j)**2) + yy8=-pina1(i,jmm)/dshe + y8x=(yy88*rx(ip,ipp)-yyy8*rx(ip,j))*yy8 + y8y=(yy88*ry(ip,ipp)-yyy8*ry(ip,j))*yy8 + y8z=(yy88*rz(ip,ipp)-yyy8*rz(ip,j))*yy8 + + yy99=1.0D0/(dis(ip,j)*dis(jm,j)) + yyy9a=pina2(i,jmm)/(dis(ip,j)**2) + yyy9b=pina2(i,jmm)/(dis(jm,j)**2) + yy9=-pina2(i,jmm)/dshe + y9x=(yy99*(rx(jm,j)+rx(ip,j))-yyy9a*rx(ip,j) + $ -yyy9b*rx(jm,j))*yy9 + y9y=(yy99*(ry(jm,j)+ry(ip,j))-yyy9a*ry(ip,j) + $ -yyy9b*ry(jm,j))*yy9 + y9z=(yy99*(rz(jm,j)+rz(ip,j))-yyy9a*rz(ip,j) + $ -yyy9b*rz(jm,j))*yy9 + + yy1010=1.0D0/(dis(jm,ipp)*dis(jm,j)) + yyy10=pina4(i,jmm)/(dis(jm,j)**2) + yy10=-pina4(i,jmm)/dshe + y10x=(yy1010*rx(jm,ipp)-yyy10*rx(jm,j))*yy10 + y10y=(yy1010*ry(jm,ipp)-yyy10*ry(jm,j))*yy10 + y10z=(yy1010*rz(jm,ipp)-yyy10*rz(jm,j))*yy10 + + sx=y66x+y8x+y9x+y10x + sy=y66y+y8y+y9y+y10y + sz=y66z+y8z+y9z+y10z + + sx1=y66x+y8x+y9x + sy1=y66y+y8y+y9y + sz1=y66z+y8z+y9z + sx2=y10x + sy2=y10y + sz2=y10z + + shefx(j,11)=shefx(j,11)-sx*vbetam(i,jmm) + $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm) + shefy(j,11)=shefy(j,11)-sy*vbetam(i,jmm) + $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm) + shefz(j,11)=shefz(j,11)-sz*vbetam(i,jmm) + $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm) + +! shefx(j,11)=shefx(j,11) +! $ -sx1*vbetam1(i,jmm)-sx2*vbetam2(i,jmm) +! shefy(j,11)=shefy(j,11) +! $ -sy1*vbetam1(i,jmm)-sy2*vbetam2(i,jmm) +! shefz(j,11)=shefz(j,11) +! $ -sz1*vbetam1(i,jmm)-sz2*vbetam2(i,jmm) + +ci endif + + enddo + enddo + + return + end +c----------------------------------------------------------------------- + subroutine sheetforce12 + implicit none + integer maxca + parameter(maxca=800) +cc********************************************************************** + real*8 vbetap(maxca,maxca),vbetam(maxca,maxca) + real*8 vbetap1(maxca,maxca),vbetam1(maxca,maxca) + real*8 vbetap2(maxca,maxca),vbetam2(maxca,maxca) + real*8 pin1(maxca,maxca),pin2(maxca,maxca) + real*8 pin3(maxca,maxca),pin4(maxca,maxca) + real*8 pina1(maxca,maxca),pina2(maxca,maxca) + real*8 pina3(maxca,maxca),pina4(maxca,maxca) + real*8 rx(maxca,maxca) + real*8 ry(maxca,maxca),rz(maxca,maxca) + real*8 bx(maxca),by(maxca),bz(maxca) + real*8 dis(maxca,maxca) + real*8 shefx(maxca,12),shefy(maxca,12) + real*8 shefz(maxca,12) + real*8 dp45,dm45,w_beta + real*8 dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + integer inb,nmax,iselect +cc********************************************************************** + common /phys1/ inb,nmax,iselect + common /kyori2/ dis + common /difvec/ rx,ry,rz + common /sheparm/ dca,dlhb,ulhb,dshe,dldhb,uldhb, + $ c00,s00,ulnex,dnex + common /sheconst/ dp45,dm45,w_beta + common /she/ vbetap,vbetam,vbetap1,vbetap2,vbetam1,vbetam2 + common /shepin/ pin1,pin2,pin3,pin4,pina1,pina2,pina3,pina4 + common /shef/ shefx,shefy,shefz +ci integer istrand(maxca,maxca) +ci integer istrand_p(maxca,maxca),istrand_m(maxca,maxca) +ci common /shetest/ istrand,istrand_p,istrand_m +cc********************************************************************** +C local variables + integer j,jm,jmm,ip,i,ipp,jp + real*8 yy1,y1x,y1y,y1z,y11x,y11y,y11z,yy33,yyy3,yy3,y3x,y3y,y3z + real*8 yy44,yyy4a,yyy4b,yy4,y4x,y4y,y4z,yy55,yyy5,yy5,y5x,y5y,y5z + real*8 sx,sy,sz,sx1,sy1,sz1,sx2,sy2,sz2,y6x,y6y,y6z,y66x,y66y,y66z + real*8 yy88,yyy8a,yyy8b,yy8,y8x,y8y,y8z,yy99,yyy9,yy9,y9x,y9y,y9z + real*8 yy1010,yyy10,yy10,y10x,y10y,y10z,yyy10a,yyy10b,yy6,yyy8 +!c*************************************************************************c + do j=6,inb-2 + jp=j+1 + jm=j-1 + do i=1,j-5 + ip=i+1 + ipp=i+2 + +ci if(istrand(i,jm).eq.1 +ci & .and.(istrand_p(i,jm)+istrand_m(i,jm)).ge.1) then + + + yy1=-(dis(ip,j)-ulhb)/dlhb + y1x=rx(ip,j)/dis(ip,j) + y1y=ry(ip,j)/dis(ip,j) + y1z=rz(ip,j)/dis(ip,j) + y11x=y1x*yy1 + y11y=y1y*yy1 + y11z=y1z*yy1 + + yy33=1.0D0/(dis(ip,j)*dis(ip,ipp)) + yyy3=pin1(i,jm)/(dis(ip,j)**2) + yy3=-pin1(i,jm)/dshe + y3x=(yy33*rx(ip,ipp)-yyy3*rx(ip,j))*yy3 + y3y=(yy33*ry(ip,ipp)-yyy3*ry(ip,j))*yy3 + y3z=(yy33*rz(ip,ipp)-yyy3*rz(ip,j))*yy3 + yy44=1.0D0/(dis(ip,j)*dis(j,jp)) + + yyy4a=pin2(i,jm)/(dis(ip,j)**2) + yyy4b=pin2(i,jm)/(dis(j,jp)**2) + yy4=-pin2(i,jm)/dshe + y4x=(yy44*(rx(j,jp)-rx(ip,j))-yyy4a*rx(ip,j) + $ +yyy4b*rx(j,jp))*yy4 + y4y=(yy44*(ry(j,jp)-ry(ip,j))-yyy4a*ry(ip,j) + $ +yyy4b*ry(j,jp))*yy4 + y4z=(yy44*(rz(j,jp)-rz(ip,j))-yyy4a*rz(ip,j) + $ +yyy4b*rz(j,jp))*yy4 + + yy55=1.0D0/(dis(ipp,jp)*dis(j,jp)) + yyy5=pin4(i,jm)/(dis(j,jp)**2) + yy5=-pin4(i,jm)/dshe + y5x=(-yy55*rx(ipp,jp)+yyy5*rx(j,jp))*yy5 + y5y=(-yy55*ry(ipp,jp)+yyy5*ry(j,jp))*yy5 + y5z=(-yy55*rz(ipp,jp)+yyy5*rz(j,jp))*yy5 + + sx=y11x+y3x+y4x+y5x + sy=y11y+y3y+y4y+y5y + sz=y11z+y3z+y4z+y5z + + sx1=y11x+y3x+y4x + sy1=y11y+y3y+y4y + sz1=y11z+y3z+y4z + sx2=y5x + sy2=y5y + sz2=y5z + + shefx(j,12)=shefx(j,12)-sx*vbetap(i,jm) + $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm) + shefy(j,12)=shefy(j,12)-sy*vbetap(i,jm) + $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm) + shefz(j,12)=shefz(j,12)-sz*vbetap(i,jm) + $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm) + +! shefx(j,12)=shefx(j,12) +! $ -sx1*vbetap1(i,jm)-sx2*vbetap2(i,jm) +! shefy(j,12)=shefy(j,12) +! $ -sy1*vbetap1(i,jm)-sy2*vbetap2(i,jm) +! shefz(j,12)=shefz(j,12) +! $ -sz1*vbetap1(i,jm)-sz2*vbetap2(i,jm) + + yy6=-(dis(ipp,j)-uldhb)/dldhb + y6x=rx(ipp,j)/dis(ipp,j) + y6y=ry(ipp,j)/dis(ipp,j) + y6z=rz(ipp,j)/dis(ipp,j) + y66x=yy6*y6x + y66y=yy6*y6y + y66z=yy6*y6z + + yy88=1.0D0/(dis(ip,jp)*dis(j,jp)) + yyy8=pina2(i,jm)/(dis(j,jp)**2) + yy8=-pina2(i,jm)/dshe + y8x=(-yy88*rx(ip,jp)+yyy8*rx(j,jp))*yy8 + y8y=(-yy88*ry(ip,jp)+yyy8*ry(j,jp))*yy8 + y8z=(-yy88*rz(ip,jp)+yyy8*rz(j,jp))*yy8 + + yy99=1.0D0/(dis(j,ipp)*dis(ip,ipp)) + yyy9=pina3(i,jm)/(dis(j,ipp)**2) + yy9=-pina3(i,jm)/dshe + y9x=(-yy99*rx(ip,ipp)+yyy9*rx(j,ipp))*yy9 + y9y=(-yy99*ry(ip,ipp)+yyy9*ry(j,ipp))*yy9 + y9z=(-yy99*rz(ip,ipp)+yyy9*rz(j,ipp))*yy9 + + yy1010=1.0D0/(dis(j,ipp)*dis(j,jp)) + yyy10a=pina4(i,jm)/(dis(j,ipp)**2) + yyy10b=pina4(i,jm)/(dis(j,jp)**2) + yy10=-pina4(i,jm)/dshe + y10x=(-yy1010*(rx(j,ipp)+rx(j,jp))+yyy10a*rx(j,ipp) + $ +yyy10b*rx(j,jp))*yy10 + y10y=(-yy1010*(ry(j,ipp)+ry(j,jp))+yyy10a*ry(j,ipp) + $ +yyy10b*ry(j,jp))*yy10 + y10z=(-yy1010*(rz(j,ipp)+rz(j,jp))+yyy10a*rz(j,ipp) + $ +yyy10b*rz(j,jp))*yy10 + + sx=y66x+y8x+y9x+y10x + sy=y66y+y8y+y9y+y10y + sz=y66z+y8z+y9z+y10z + + sx1=y8x + sy1=y8y + sz1=y8z + sx2=y66x+y9x+y10x + sy2=y66y+y9y+y10y + sz2=y66z+y9z+y10z + + shefx(j,12)=shefx(j,12)-sx*vbetam(i,jm) + $ -sx1*vbetam1(i,jm)-sx2*vbetam2(i,jm) + shefy(j,12)=shefy(j,12)-sy*vbetam(i,jm) + $ -sy1*vbetam1(i,jm)-sy2*vbetam2(i,jm) + shefz(j,12)=shefz(j,12)-sz*vbetam(i,jm) + $ -sz1*vbetam1(i,jm)-sz2*vbetam2(i,jm) + +ci endif + + ENDDO + ENDDO + + RETURN + END +C=============================================================================== diff --git a/source/unres/src_MD_DFA/energy_p_new_barrier.F b/source/unres/src_MD_DFA/energy_p_new_barrier.F index 9edadf8..828e16a 100644 --- a/source/unres/src_MD_DFA/energy_p_new_barrier.F +++ b/source/unres/src_MD_DFA/energy_p_new_barrier.F @@ -131,6 +131,19 @@ C C Calculate electrostatic (H-bonding) energy of the main chain. C 107 continue + +C BARTEK for dfa test! + if (wdfa_dist.gt.0) call edfad(edfadis) +c print*, 'edfad is finished!', edfadis + if (wdfa_tor.gt.0) call edfat(edfator) +c print*, 'edfat is finished!', edfator + if (wdfa_nei.gt.0) call edfan(edfanei) +c print*, 'edfan is finished!', edfanei + if (wdfa_beta.gt.0) call edfab(edfabet) +c print*, 'edfab is finished!', edfabet +C stop +C BARTEK + c print *,"Processor",myrank," computed USCSC" #ifdef TIMING #ifdef MPI @@ -324,6 +337,10 @@ C energia(21)=esccor energia(22)=evdw_p energia(23)=evdw_m + energia(24)=edfadis + energia(25)=edfator + energia(26)=edfanei + energia(27)=edfabet c print *," Processor",myrank," calls SUM_ENERGY" call sum_energy(energia,.true.) c print *," Processor",myrank," left SUM_ENERGY" @@ -420,6 +437,10 @@ cMS$ATTRIBUTES C :: proc_proc estr=energia(17) Uconst=energia(20) esccor=energia(21) + edfadis=energia(24) + edfator=energia(25) + edfanei=energia(26) + edfabet=energia(27) #ifdef SPLITELE etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1 & +wang*ebe+wtor*etors+wscloc*escloc @@ -427,6 +448,8 @@ cMS$ATTRIBUTES C :: proc_proc & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor + & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei + & +wdfa_beta*edfabet #else etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1) & +wang*ebe+wtor*etors+wscloc*escloc @@ -434,6 +457,9 @@ cMS$ATTRIBUTES C :: proc_proc & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3 & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d & +wbond*estr+Uconst+wsccor*esccor + & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei + & +wdfa_beta*edfabet + #endif energia(0)=etot c detecting NaNQ @@ -540,7 +566,12 @@ c enddo & wcorr5*gradcorr5_long(j,i)+ & wcorr6*gradcorr6_long(j,i)+ & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) + & wstrain*ghpbc(j,i)+ + & wdfa_dist*gdfad(j,i)+ + & wdfa_tor*gdfat(j,i)+ + & wdfa_nei*gdfan(j,i)+ + & wdfa_beta*gdfab(j,i) + enddo enddo #else @@ -554,7 +585,12 @@ c enddo & wcorr5*gradcorr5_long(j,i)+ & wcorr6*gradcorr6_long(j,i)+ & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) + & wstrain*ghpbc(j,i)+ + & wdfa_dist*gdfad(j,i)+ + & wdfa_tor*gdfat(j,i)+ + & wdfa_nei*gdfan(j,i)+ + & wdfa_beta*gdfab(j,i) + enddo enddo #endif @@ -570,7 +606,13 @@ c enddo & wcorr5*gradcorr5_long(j,i)+ & wcorr6*gradcorr6_long(j,i)+ & wturn6*gcorr6_turn_long(j,i)+ - & wstrain*ghpbc(j,i) + & wstrain*ghpbc(j,i)+ + & wdfa_dist*gdfad(j,i)+ + & wdfa_tor*gdfat(j,i)+ + & wdfa_nei*gdfan(j,i)+ + & wdfa_beta*gdfab(j,i) + + enddo enddo #endif @@ -756,6 +798,7 @@ c enddo & +wturn3*gel_loc_turn3(i) & +wturn6*gel_loc_turn6(i) & +wel_loc*gel_loc_loc(i) + & +wsccor*gsccor_loc(i) enddo #ifdef DEBUG write (iout,*) "gloc after adding corr" @@ -1046,6 +1089,12 @@ C------------------------------------------------------------------------ estr=energia(17) Uconst=energia(20) esccor=energia(21) +C Bartek + edfadis = energia(24) + edfator = energia(25) + edfanei = energia(26) + edfabet = energia(27) + #ifdef SPLITELE write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp, & estr,wbond,ebe,wang, @@ -1054,7 +1103,7 @@ C------------------------------------------------------------------------ & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor, & edihcnstr,ebr*nss, - & Uconst,etot + & Uconst,edfadis,edfator,edfanei,edfabet,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -1078,6 +1127,10 @@ C------------------------------------------------------------------------ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'UCONST= ',1pE16.6,' (Constraint energy)'/ + & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ + & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ + & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ + & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ & 'ETOT= ',1pE16.6,' (total)') #else write (iout,10) evdw,wsc,evdw2,wscp,ees,welec, @@ -1086,7 +1139,8 @@ C------------------------------------------------------------------------ & ecorr,wcorr, & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr, - & ebr*nss,Uconst,etot + & ebr*nss, + & Uconst,edfadis,edfator,edfanei,edfabet,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -1109,6 +1163,10 @@ C------------------------------------------------------------------------ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'UCONST=',1pE16.6,' (Constraint energy)'/ + & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ + & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ + & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ + & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ & 'ETOT= ',1pE16.6,' (total)') #endif return diff --git a/source/unres/src_MD_DFA/initialize_p.F b/source/unres/src_MD_DFA/initialize_p.F index 7db117d..7a543c4 100644 --- a/source/unres/src_MD_DFA/initialize_p.F +++ b/source/unres/src_MD_DFA/initialize_p.F @@ -264,15 +264,16 @@ c------------------------------------------------------------------------- & "EVDW SC-SC","EVDW2 SC-p","EES p-p","ECORR4 ","ECORR5 ", & "ECORR6 ","EELLO ","ETURN3 ","ETURN4 ","ETURN6 ", & "EBE bend","ESC SCloc","ETORS ","ETORSD ","EHPB ","EVDWPP ", - & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," "/ + & "ESTR ","EVDW2_14 ","UCONST ", " ","ESCCOR"," "," ", + & "DFA DIS","DFA TOR","DFA NEI","DFA BET"/ data wname / & "WSC","WSCP","WELEC","WCORR","WCORR5","WCORR6","WEL_LOC", & "WTURN3","WTURN4","WTURN6","WANG","WSCLOC","WTOR","WTORD", & "WSTRAIN","WVDWPP","WBOND","SCAL14"," "," ","WSCCOR", - & " "," "/ - data nprint_ene /20/ + & " "," ","WDFAD","WDFAT","WDFAN","WDFAB"/ + data nprint_ene /24/ data print_order/1,2,3,11,12,13,14,4,5,6,7,8,9,10,19,18,15,17,16, - & 21,0,0,0/ + & 21,24,25,26,27,0,0,0/ end c--------------------------------------------------------------------------- subroutine init_int_table diff --git a/source/unres/src_MD_DFA/readrtns.F b/source/unres/src_MD_DFA/readrtns.F index 47850c2..4170569 100644 --- a/source/unres/src_MD_DFA/readrtns.F +++ b/source/unres/src_MD_DFA/readrtns.F @@ -749,6 +749,12 @@ C 12/1/95 Added weight for the multi-body term WCORR call reada(weightcard,'WTORD',wtor_d,1.0D0) call reada(weightcard,'WANG',wang,1.0D0) call reada(weightcard,'WSCLOC',wscloc,1.0D0) +C Bartek + call reada(weightcard,'WDFAD',wdfa_dist,0.0d0) + call reada(weightcard,'WDFAT',wdfa_tor,0.0d0) + call reada(weightcard,'WDFAN',wdfa_nei,0.0d0) + call reada(weightcard,'WDFAB',wdfa_beta,0.0d0) +C call reada(weightcard,'SCAL14',scal14,0.4D0) call reada(weightcard,'SCALSCP',scalscp,1.0d0) call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) @@ -777,12 +783,19 @@ C 12/1/95 Added weight for the multi-body term WCORR weights(17)=wbond weights(18)=scal14 weights(21)=wsccor - endif +c endif +C Bartek + weights(24)=wdfa_dist + weights(25)=wdfa_tor + weights(26)=wdfa_nei + weights(27)=wdfa_beta if(me.eq.king.or..not.out1file) & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, - & wturn4,wturn6 + & wturn4,wturn6, + & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta + 10 format (/'Energy-term weights (unscaled):'// & 'WSCC= ',f10.6,' (SC-SC)'/ & 'WSCP= ',f10.6,' (SC-p)'/ @@ -801,7 +814,12 @@ C 12/1/95 Added weight for the multi-body term WCORR & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') + & 'WTURN6= ',f10.6,' (turns, 6th order)'/ + & 'WDFA_D= ',f10.6,' (DFA, distance)' / + & 'WDFA_T= ',f10.6,' (DFA, torsional)' / + & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' / + & 'WDFA_B= ',f10.6,' (DFA, beta formation)') + if(me.eq.king.or..not.out1file)then if (wcorr4.gt.0.0d0) then write (iout,'(/2a/)') 'Local-electrostatic type correlation ', @@ -829,7 +847,9 @@ C 12/1/95 Added weight for the multi-body term WCORR if(me.eq.king.or..not.out1file) & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, - & wturn4,wturn6 + & wturn4,wturn6, + & wdfa_dist,wdfa_tor,wdfa_nei,wdfa_beta + 22 format (/'Energy-term weights (scaled):'// & 'WSCC= ',f10.6,' (SC-SC)'/ & 'WSCP= ',f10.6,' (SC-p)'/ @@ -848,7 +868,12 @@ C 12/1/95 Added weight for the multi-body term WCORR & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/ & 'WTURN3= ',f10.6,' (turns, 3rd order)'/ & 'WTURN4= ',f10.6,' (turns, 4th order)'/ - & 'WTURN6= ',f10.6,' (turns, 6th order)') + & 'WTURN6= ',f10.6,' (turns, 6th order)'/ + & 'WDFA_D= ',f10.6,' (DFA, distance)' / + & 'WDFA_T= ',f10.6,' (DFA, torsional)' / + & 'WDFA_N= ',f10.6,' (DFA, number of neighbor)' / + & 'WDFA_B= ',f10.6,' (DFA, beta formation)') + if(me.eq.king.or..not.out1file) & write (iout,*) "Reference temperature for weights calculation:", & temp0 @@ -1007,6 +1032,24 @@ C 8/13/98 Set limits to generating the dihedral angles cd print *,'NNT=',NNT,' NCT=',NCT if (itype(1).eq.21) nnt=2 if (itype(nres).eq.21) nct=nct-1 + +C Juyong:READ init_vars +C Initialize variables! +C Juyong:READ read_info +C READ fragment information!! +C both routines should be in dfa.F file!! + + if (.not. (wdfa_dist.eq.0.0 .and. wdfa_tor.eq.0.0 .and. + & wdfa_nei.eq.0.0 .and. wdfa_beta.eq.0.0)) then + call init_dfa_vars + print*, 'init_dfa_vars finished!' + call read_dfa_info + print*, 'read_dfa_info finished!' + endif +C +C + + if (pdbref) then if(me.eq.king.or..not.out1file) & write (iout,'(a,i3)') 'nsup=',nsup