C------------------------------------------------------------------------------ C Set of diagnostic routines for checking cumulant terms by numerical C integration. They are not required unless new correlation terms need C to be checked. C------------------------------------------------------------------------------ subroutine checkint3(i,j,mu1,mu2,a22,a23,a32,a33,acipa, & eel_loc_ij) C Calculate third-order correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.GEO' include 'COMMON.VAR' include 'COMMON.LOCAL' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' ! real*8 mu(2,maxres),muder(2,maxres), ! & muij(4),mu1(2,maxres),mu2(2,maxres),auxvec(2) real*8 muij(4),auxvec(2) iti=itortyp(itype(i)) itj=itortyp(itype(j)) eel_loc_1=a22*b1(1,iti)*b1(1,itj)+a23*b1(1,iti)*b1(2,itj)+ & a32*b1(2,iti)*b1(1,itj)+a33*b1(2,iti)*b1(2,itj) eel_loc_2=a22*b1(1,iti)*Ub2(1,j)+a23*b1(1,iti)*Ub2(2,j)+ & a32*b1(2,iti)*Ub2(1,j)+a33*b1(2,iti)*Ub2(2,j) eel_loc_3=a22*Ub2(1,i)*b1(1,itj)+a23*Ub2(1,i)*b1(2,itj)+ & a32*Ub2(2,i)*b1(1,itj)+a33*Ub2(2,i)*b1(2,itj) eel_loc_4=a22*Ub2(1,i)*Ub2(1,j)+a23*Ub2(1,i)*Ub2(2,j)+ & a32*Ub2(2,i)*Ub2(1,j)+a33*Ub2(2,i)*Ub2(2,j) if (i.gt.iatel_s) then iti1=itortyp(itype(i)) else iti1=4 endif iti2=itortyp(itype(i+1)) itj1=itortyp(itype(j)) if (j.lt.iatel_e+2) then itj2=itortyp(itype(j+1)) else itj2=4 endif if (j.lt.nres-1) then call integral3(phi(i+2),phi(j+2),iti1,iti2,itj1,itj2, & acipa,.false.,eel_1,eel_2,eel_3,eel_4) else call integral3(phi(i+2),phi(j+2),iti1,iti2,itj1,itj2, & acipa,.true.,eel_1,eel_2,eel_3,eel_4) endif cd write (iout,*) 'eel_1',eel_loc_1,' eel_1_num',4*eel_1 cd write (iout,*) 'eel_2',eel_loc_2,' eel_2_num',4*eel_2 cd write (iout,*) 'eel_3',eel_loc_3,' eel_3_num',4*eel_3 cd write (iout,*) 'eel_4',eel_loc_4,' eel_4_num',4*eel_4 write (iout,*) 'eel',eel_loc_ij,' eel_num', &4*(eel_1+eel_2+eel_3+eel_4) return end c---------------------------------------------------------------------- subroutine checkint4(i,j,k,l,jj,kk,eel4_num) c Calculate fourth-order correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision gx(3),gx1(3) double precision ee1t(2,2),ee2t(2,2),ee1ta1(2,2),ee2ta2(2,2), & ee1ta1_der(2,2,3,5),ee2ta2_der(2,2,3,5),aa1(2,2),aa2(2,2), & aa2t(2,2),uugk(2,2),uugl(2,2),uugj(2,2),pizda(2,2) itk = itortyp(itype(k)) C Check integrals C Copy dipole matrices to temporary arrays do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i) aa2(iii,jjj)=a_chuj(iii,jjj,kk,k) enddo enddo C Apply inverse transformation do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (j.lt.nres-1) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif if (k.lt.nres-1) then do iii=1,2 aa2(1,iii)=-aa2(1,iii) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif if (l.lt.nres-1) then do iii=1,2 aa2(iii,1)=-aa2(iii,1) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif if (l.eq.j+1) then itl = itortyp(itype(l)) c Compute numerical integrals print *,phi(k+2),phi(l+2),itk,itl if (l.lt.nres-1) then cd write(2,*)'1 ',itk,itl,a_chuj(:,:,jj,i),a_chuj(:,:,kk,k) c call integral(0.0d0,0.0d0,itk,itl,aa1(1,1), c & aa2(1,1),1.0d0,1.0d0,-1.0d0,-1.0d0,.false.,eel4_num) call integral(0.0d0,phi(k+2)-pi,0.0d0,phi(l+2)-pi,itk,itl, & aa1(1,1),aa2(1,1), & 1.0d0,-1.0d0,1.0d0,-1.0d0,.false.,eel4_num) else cd write(2,*)'2 ',itk,itl,a_chuj(:,:,jj,i),a_chuj(:,:,kk,k) c call integral(0.0d0,0.0d0,itk,itl,aa1(1,1), c & aa2(1,1),1.0d0,1.0d0,1.0d0,1.0d0,.false.,eel4_num) call integral(0.0d0,phi(k+2)-pi,0.0d0,0.0d0,itk,itl, & aa1(1,1),aa2(1,1), & 1.0d0,-1.0d0,1.0d0,-1.0d0,.false.,eel4_num) endif else itl = itortyp(itype(j)) if (j.lt.nres-1) then call integral(0.0d0,phi(k+2)-pi,phi(j+2)-pi,0.0d0,itk,itl, & aa1(1,1),aa2(1,1),1.0d0,-1.0d0,-1.0d0,1.0d0,.true.,eel4_num) else call integral(0.0d0,phi(k+2)-pi,0.0d0,0.0d0,itk,itl,aa1(1,1), & aa2(1,1),1.0d0,-1.0d0,-1.0d0,1.0d0,.true.,eel4_num) endif endif c end check return end c----------------------------------------------------------------------------- subroutine checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num, & eel5_3_num,eel5_4_num) c Calculate fifth-order correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision gx(3),gx1(3) double precision ee1t(2,2),ee2t(2,2),ee1ta1(2,2),ee2ta2(2,2), & ee1ta1_der(2,2,3,5),ee2ta2_der(2,2,3,5),aa1(2,2),aa2(2,2), & aa2t(2,2),uugk(2,2),uugl(2,2),uugj(2,2),pizda(2,2) iti = itortyp(itype(i)) itk = itortyp(itype(k)) itk1= itortyp(itype(k+1)) C Check integrals C Copy dipole matrices to temporary arrays do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i) aa2(iii,jjj)=a_chuj(iii,jjj,kk,k) enddo enddo C Apply inverse transformation do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (j.lt.nres-1) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif if (k.lt.nres-1) then do iii=1,2 aa2(1,iii)=-aa2(1,iii) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif if (l.lt.nres-1) then do iii=1,2 aa2(iii,1)=-aa2(iii,1) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif eel5_1_num=0.0d0 eel5_2_num=0.0d0 eel5_3_num=0.0d0 eel5_4_num=0.0d0 if (l.eq.j+1) then itj = itortyp(itype(j)) itl = itortyp(itype(l)) itl1= itortyp(itype(l+1)) c Compute numerical integrals if (l.lt.nres-1) then if (i.gt.1) then call integral5(phi(i+2),phi(k+2),phi(j+2),phi(l+2), & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & 1,1,1,1,.false.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) else call integral5(phi(i+2),phi(k+2),phi(j+2),phi(l+2), & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & -1,1,1,1,.false.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) endif else if (i.gt.1) then call integral5(phi(i+2),phi(k+2),phi(j+2),pi, & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & 1,1,1,-1,.false.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) else call integral5(phi(i+2),phi(k+2),phi(j+2),pi, & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & -1,1,1,-1,.false.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) endif endif else itj = itortyp(itype(j)) itl = itortyp(itype(l)) itj1= itortyp(itype(j+1)) if (j.lt.nres-1) then if (i.gt.1) then call integral5(phi(i+2),phi(k+2),phi(l+2),phi(j+2), & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & 1,1,1,1,.true.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) else call integral5(phi(i+2),phi(k+2),phi(l+2),phi(j+2), & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & -1,1,1,1,.true.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) endif else if (i.gt.1) then call integral5(phi(i+2),phi(k+2),phi(l+2),pi, & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & 1,1,1,-1,.true.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) else call integral5(phi(i+2),phi(k+2),phi(l+2),pi, & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & -1,1,1,-1,.true.,eel5_1_num,eel5_2_num,eel5_3_num,eel5_4_num) endif endif endif c end check return end c----------------------------------------------------------------------------- subroutine checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num, & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num) c Calculate sixth-order correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision gx(3),gx1(3) double precision ee1t(2,2),ee2t(2,2),ee1ta1(2,2),ee2ta2(2,2), & ee1ta1_der(2,2,3,5),ee2ta2_der(2,2,3,5),aa1(2,2),aa2(2,2), & aa2t(2,2),uugk(2,2),uugl(2,2),uugj(2,2),pizda(2,2) iti = itortyp(itype(i)) itk = itortyp(itype(k)) itk1= itortyp(itype(k+1)) C Check integrals C Copy dipole matrices to temporary arrays do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i) aa2(iii,jjj)=a_chuj(iii,jjj,kk,k) enddo enddo C Apply inverse transformation do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (j.lt.nres-1) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif if (k.lt.nres-1) then do iii=1,2 aa2(1,iii)=-aa2(1,iii) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif if (l.lt.nres-1) then do iii=1,2 aa2(iii,1)=-aa2(iii,1) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif eel6_1_num=0.0d0 eel6_2_num=0.0d0 eel6_3_num=0.0d0 eel6_4_num=0.0d0 eel6_5_num=0.0d0 eel6_6_num=0.0d0 if (l.eq.j+1) then itj = itortyp(itype(j)) itl = itortyp(itype(l)) itl1= itortyp(itype(l+1)) c Compute numerical integrals if (l.lt.nres-1) then if (i.gt.1) then call integral6(phi(i+2),phi(k+2),phi(j+2),phi(l+2), & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & 1,1,1,1,.false.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) else call integral6(phi(i+2),phi(k+2),phi(j+2),phi(l+2), & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & -1,1,1,1,.false.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) endif else if (i.gt.1) then call integral6(phi(i+2),phi(k+2),phi(j+2),pi, & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & 1,1,1,-1,.false.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) else call integral6(phi(i+2),phi(k+2),phi(j+2),pi, & iti,itk,itk1,itj,itl,itl1,aa1(1,1),aa2(1,1), & -1,1,1,-1,.false.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) endif endif else itj = itortyp(itype(j)) itl = itortyp(itype(l)) itj1= itortyp(itype(j+1)) if (j.lt.nres-1) then if (i.gt.1) then call integral6(phi(i+2),phi(k+2),phi(l+2),phi(j+2), & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & 1,1,1,1,.true.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) else call integral6(phi(i+2),phi(k+2),phi(l+2),phi(j+2), & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & -1,1,1,1,.true.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) endif else if (i.gt.1) then call integral6(phi(i+2),phi(k+2),phi(l+2),pi, & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & 1,1,1,-1,.true.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) else call integral6(phi(i+2),phi(k+2),phi(l+2),pi, & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1), & -1,1,1,-1,.true.,eel6_1_num,eel6_2_num,eel6_3_num,eel6_4_num, & eel6_5_num,eel6_6_num) endif endif endif c end check return end c----------------------------------------------------------------------------- subroutine checkint_turn6(i,jj,kk,eel_turn6_num) c Calculate sixth-order turn correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision gx(3),gx1(3) double precision ee1t(2,2),ee2t(2,2),ee1ta1(2,2),ee2ta2(2,2), & ee1ta1_der(2,2,3,5),ee2ta2_der(2,2,3,5),aa1(2,2),aa2(2,2), & aa2t(2,2),uugk(2,2),uugl(2,2),uugj(2,2),pizda(2,2) k = i+1 l = i+3 j = i+4 iti = itortyp(itype(i)) itk = itortyp(itype(k)) itk1= itortyp(itype(k+1)) C Check integrals C Copy dipole matrices to temporary arrays do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_chuj(iii,jjj,jj,i) aa2(iii,jjj)=a_chuj(iii,jjj,kk,k) enddo enddo C Apply inverse transformation do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (j.lt.nres-1) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif if (k.lt.nres-1) then do iii=1,2 aa2(1,iii)=-aa2(1,iii) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif if (l.lt.nres-1) then do iii=1,2 aa2(iii,1)=-aa2(iii,1) enddo else do iii=1,2 do jjj=1,2 aa2(iii,jjj)=-aa2(iii,jjj) enddo enddo endif eel_turn6_num=0.0d0 itj = itortyp(itype(j)) itl = itortyp(itype(l)) itj1= itortyp(itype(j+1)) call integral_turn6(phi(i+2),phi(i+3),phi(i+4),phi(i+5), & iti,itk,itk1,itl,itj,itj1,aa1(1,1),aa2(1,1),eel_turn6_num) write (2,*) 'eel_turn6_num',eel_turn6_num c end check return end c----------------------------------------------------------------------------- subroutine checkint_turn3(i,a_temp,eel_turn3_num) implicit real*8 (a-h,o-z) include 'DIMENSIONS' c Calculate third-order turn correlation terms by numerical integration. include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision a_temp(2,2),aa1(2,2) iti1 = itortyp(itype(i+1)) iti2 = itortyp(itype(i+2)) C Check integrals C Apply inverse transformation do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_temp(iii,jjj) enddo enddo do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (i.lt.nres-3) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif eel_turn3_num=0.0d0 c Compute numerical integrals if (i.lt.nres-3) then call integral3a(phi(i+3),phi(i+4),iti1,iti2, & aa1(1,1), 1,eel_turn3_num) else call integral3a(phi(i+3),phi(i+4),iti1,iti2, & aa1(1,1),-1,eel_turn3_num) endif c end check return end c----------------------------------------------------------------------------- subroutine checkint_turn4(i,a_temp,eel_turn4_num) c Calculate fourth-order turn correlation terms by numerical integration. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision a_temp(2,2),aa1(2,2) iti1 = itortyp(itype(i+1)) iti2 = itortyp(itype(i+2)) iti3 = itortyp(itype(i+3)) C Check integrals C Apply inverse transformation do iii=1,2 do jjj=1,2 aa1(iii,jjj)=a_temp(iii,jjj) enddo enddo do iii=1,2 aa1(1,iii)=-aa1(1,iii) enddo if (i.lt.nres-4) then do iii=1,2 aa1(iii,1)=-aa1(iii,1) enddo else do iii=1,2 do jjj=1,2 aa1(iii,jjj)=-aa1(iii,jjj) enddo enddo endif eel_turn4_num=0.0d0 c Compute numerical integrals if (i.lt.nres-4) then call integral4a(phi(i+3),phi(i+4),phi(i+5), & iti1,iti2,iti3,aa1(1,1),1,eel_turn4_num) else call integral4a(phi(i+3),phi(i+4),phi(i+5), & iti1,iti2,iti3,aa1(1,1),-1,eel_turn4_num) endif c end check return end