From: Adam Kazimierz Sieradzan Date: Tue, 7 Aug 2012 08:34:18 +0000 (-0400) Subject: Running D-aminoacid after passed tests. Still problem with X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=b4662dbad52b91578a5cda22124037728093c6ed Running D-aminoacid after passed tests. Still problem with gamsc(21)=1.00d0 --- diff --git a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe index 3c8a551..2d46a6f 100755 Binary files a/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe and b/bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe differ diff --git a/source/unres/src_MD-M/COMMON.LOCAL b/source/unres/src_MD-M/COMMON.LOCAL index 837a7a3..e1e13f4 100644 --- a/source/unres/src_MD-M/COMMON.LOCAL +++ b/source/unres/src_MD-M/COMMON.LOCAL @@ -2,12 +2,14 @@ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0 integer nlob C Parameters of the virtual-bond-angle probability distribution - common /thetas/ a0thet(ntyp),athet(2,ntyp),bthet(2,ntyp), - & polthet(0:3,ntyp),gthet(3,ntyp),theta0(ntyp),sig0(ntyp), - & sigc0(ntyp) + common /thetas/ a0thet(-ntyp:ntyp),athet(2,-ntyp:ntyp,-1:1,-1:1), + & bthet(2,-ntyp:ntyp,-1:1,-1:1),polthet(0:3,-ntyp:ntyp), + & gthet(3,-ntyp:ntyp),theta0(-ntyp:ntyp),sig0(-ntyp:ntyp), + & sigc0(-ntyp:ntyp) C Parameters of the side-chain probability distribution common /sclocal/ dsc(ntyp1),dsc_inv(ntyp1),bsc(maxlob,ntyp), - & censc(3,maxlob,ntyp),gaussc(3,3,maxlob,ntyp),dsc0(ntyp1), + & censc(3,maxlob,-ntyp:ntyp),gaussc(3,3,maxlob,-ntyp:ntyp), + &d sc0(ntyp1), & nlob(ntyp1) C Parameters of ab initio-derived potential of virtual-bond-angle bending integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble, diff --git a/source/unres/src_MD-M/COMMON.NAMES b/source/unres/src_MD-M/COMMON.NAMES index e6f926b..13dde91 100644 --- a/source/unres/src_MD-M/COMMON.NAMES +++ b/source/unres/src_MD-M/COMMON.NAMES @@ -1,6 +1,7 @@ character*3 restyp character*1 onelet - common /names/ restyp(ntyp+1),onelet(ntyp+1) + common /names/ restyp(-ntyp1:ntyp1), + & onelet(-ntyp1:ntyp1) character*10 ename,wname integer nprint_ene,print_order common /namterm/ ename(n_ene),wname(n_ene),nprint_ene, diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index 6b6605f..f6837cf 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -1,23 +1,33 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(maxtor,maxtor),v1(maxterm,maxtor,maxtor), - & v2(maxterm,maxtor,maxtor),vlor1(maxlor,maxtor,maxtor), + common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2), + & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), + & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), + & vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) + & itortyp(-ntyp:ntyp),ntortyp, + & nterm(-maxtor:maxtor,-maxtor:maxtor,2), + & nlor(-maxtor:maxtor,-maxtor:maxtor,2) & ,nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 - common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor), - & v1s(2,maxtermd_1,maxtor,maxtor,maxtor), - & v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor), - & ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor) + common /torsiond/ + &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2), + &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2), + & ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2), + & ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2) C 9/18/99 - added Fourier coeffficients of the expansion of local energy C surface double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde integer nloctyp - common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor), - & dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor), - & dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp + common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor) + & ,cc(2,2,-maxtor:maxtor), + & dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor), + & ctilde(2,2,-maxtor:maxtor), + & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F index 6c6fb14..d7537ad 100644 --- a/source/unres/src_MD-M/MD_A-MTS.F +++ b/source/unres/src_MD-M/MD_A-MTS.F @@ -1433,7 +1433,8 @@ c if the friction coefficients do not depend on surface area stdforcp(i)=stdfp*dsqrt(gamp) enddo do i=nnt,nct - stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i))) + stdforcsc(i)=stdfsc(iabs(itype(i))) + & *dsqrt(gamsc(iabs(itype(i)))) enddo endif c Open the pdb file for snapshotshots diff --git a/source/unres/src_MD-M/Makefile b/source/unres/src_MD-M/Makefile index d3206a8..e09600e 100644 --- a/source/unres/src_MD-M/Makefile +++ b/source/unres/src_MD-M/Makefile @@ -15,7 +15,7 @@ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh FC= ifort OPT = -O3 -ip -w - +#OPT = -g -CB CFLAGS = -DSGI -c FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include @@ -26,7 +26,7 @@ FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include BIN = ../../../bin/unres/MD-M/unres_Tc_procor_oldparm_em64-D-symetr.exe #LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a #LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a -LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/libxdrf.a -g -d2 -CA -CB +LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a -g -d2 -CA -CB ARCH = LINUX PP = /lib/cpp -P diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index 9f45b51..9fda361 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,14 +1,15 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 3 3386 +C 2 3 3401 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.3 build 3386' - write(iout,*)'compiled Thu Jun 14 07:00:49 2012' - write(iout,*)'compiled by adam@matrix.chem.cornell.edu' + write(iout,*)'Version 2.3 build 3401' + write(iout,*)'compiled Mon Aug 6 05:26:44 2012' + write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' - write(iout,*)'OS version: #1 SMP Tue May 3 09:23:03 UTC 2011 ' + write(iout,*)'OS version:', + & ' #1 SMP Tue May 3 09:23:03 UTC 2011 ' write(iout,*)'flags:' write(iout,*)'CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\' write(iout,*)' -DPGI -DSPLITELE -DISNAN -DAMD64 \\' @@ -23,7 +24,7 @@ C 2 3 3386 write(iout,*)'FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include' write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...' write(iout,*)'BIN = ../../../bin/unres/MD-M/unres_Tc_procor_o...' - write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l...' + write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/x...' write(iout,*)'ARCH = LINUX' write(iout,*)'PP = /lib/cpp -P' write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...' diff --git a/source/unres/src_MD-M/contact.f b/source/unres/src_MD-M/contact.f index a244d86..24b11d6 100644 --- a/source/unres/src_MD-M/contact.f +++ b/source/unres/src_MD-M/contact.f @@ -12,9 +12,9 @@ ncont=0 kkk=3 do i=nnt+kkk,nct - iti=itype(i) + iti=iabs(itype(i)) do j=nnt,i-kkk - itj=itype(j) + itj=iabs(itype(j)) if (ipot.ne.4) then c rcomp=sigmaii(iti,itj)+1.0D0 rcomp=facont*sigmaii(iti,itj) diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 379fef0..734acc1 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -1025,9 +1025,9 @@ C c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1040,7 +1040,7 @@ C cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -1178,9 +1178,9 @@ C c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1189,7 +1189,7 @@ C Calculate SC interaction energy. C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -1271,9 +1271,9 @@ c else c endif ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1288,7 +1288,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle c dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(j+nres) @@ -1391,9 +1391,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.false. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1410,7 +1410,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle c dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(j+nres) @@ -1536,9 +1536,9 @@ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon c if (icall.eq.0) lprn=.true. ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1553,7 +1553,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle c dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(j+nres) @@ -1784,9 +1784,9 @@ C cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct evdw=0.0D0 do i=iatsc_s,iatsc_e - itypi=itype(i) + itypi=iabs(itype(i)) if (itypi.eq.21) cycle - itypi1=itype(i+1) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -1797,7 +1797,7 @@ C cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint), cd & 'iend=',iend(i,iint) do j=istart(i,iint),iend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@ -3812,7 +3812,7 @@ cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e do j=iscpstart(i,iint),iscpend(i,iint) if (itype(j).eq.21) cycle - itypj=itype(j) + itypj=iabs(itype(j)) C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi c yj=c(2,nres+j)-yi @@ -3907,7 +3907,7 @@ cd write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) - itypj=itype(j) + itypj=iabs(itype(j)) if (itypj.eq.21) cycle C Uncomment following three lines for SC-p interactions c xj=c(1,nres+j)-xi @@ -4024,7 +4024,8 @@ C iii and jjj point to the residues for which the distance is assigned. cd write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then + if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. + & iabs(itype(jjj)).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij cd write (iout,*) "eij",eij @@ -4088,7 +4089,7 @@ C include 'COMMON.VAR' include 'COMMON.IOUNITS' double precision erij(3),dcosom1(3),dcosom2(3),gg(3) - itypi=itype(i) + itypi=iabs(itype(i)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -4097,7 +4098,7 @@ C dzi=dc_norm(3,nres+i) c dsci_inv=dsc_inv(itypi) dsci_inv=vbld_inv(nres+i) - itypj=itype(j) + itypj=iabs(itype(j)) c dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(nres+j) xj=c(1,nres+j)-xi @@ -4203,7 +4204,7 @@ c c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=ibond_start,ibond_end - iti=itype(i) + iti=iabs(itype(i)) if (iti.ne.10 .and. iti.ne.21) then nbi=nbondterm(iti) if (nbi.eq.1) then @@ -4281,6 +4282,19 @@ c write (*,'(a,i2)') 'EBEND ICG=',icg C Zero the energy function and its derivative at 0 or pi. call splinthet(theta(i),0.5d0*delta,ss,ssd) it=itype(i-1) + ichir1=isign(1,itype(i-2)) + ichir2=isign(1,itype(i)) + if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1)) + if (itype(i).eq.10) ichir2=isign(1,itype(i-1)) + if (itype(i-1).eq.10) then + itype1=isign(10,itype(i-2)) + ichir11=isign(1,itype(i-2)) + ichir12=isign(1,itype(i-2)) + itype2=isign(10,itype(i)) + ichir21=isign(1,itype(i)) + ichir22=isign(1,itype(i)) + endif + if (i.gt.3 .and. itype(i-2).ne.21) then #ifdef OSF phii=phi(i) @@ -4314,15 +4328,27 @@ C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2). C In following comments this theta will be referred to as t_c. thet_pred_mean=0.0d0 do k=1,2 - athetk=athet(k,it) - bthetk=bthet(k,it) - thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k) + athetk=athet(k,it,ichir1,ichir2) + bthetk=bthet(k,it,ichir1,ichir2) + if (it.eq.10) then + athetk=athet(k,itype1,ichir11,ichir12) + bthetk=bthet(k,itype2,ichir21,ichir22) + endif + thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k) enddo dthett=thet_pred_mean*ssd thet_pred_mean=thet_pred_mean*ss+a0thet(it) C Derivatives of the "mean" values in gamma1 and gamma2. - dthetg1=(-athet(1,it)*y(2)+athet(2,it)*y(1))*ss - dthetg2=(-bthet(1,it)*z(2)+bthet(2,it)*z(1))*ss + dthetg1=(-athet(1,it,ichir1,ichir2)*y(2) + &+athet(2,it,ichir1,ichir2)*y(1))*ss + dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2) + & +bthet(2,it,ichir1,ichir2)*z(1))*ss + if (it.eq.10) then + dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2) + &+athet(2,itype1,ichir11,ichir12)*y(1))*ss + dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2) + & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss + endif if (theta(i).gt.pi-delta) then call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0, & E_tc0) @@ -4495,7 +4521,7 @@ C dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) + ityp2=ithetyp(iabs(itype(i-1))) do k=1,nntheterm coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) @@ -4507,7 +4533,7 @@ C #else phii=phi(i) #endif - ityp1=ithetyp(itype(i-2)) + ityp1=ithetyp(iabs(itype(i-2))) do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@ -4528,7 +4554,7 @@ C #else phii1=phi(i+1) #endif - ityp3=ithetyp(itype(i)) + ityp3=ithetyp(iabs(itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@ -4680,7 +4706,7 @@ c write (iout,'(a)') 'ESC' it=itype(i) if (it.eq.21) cycle if (it.eq.10) goto 1 - nlobit=nlob(it) + nlobit=nlob(iabs(it)) c print *,'i=',i,' it=',it,' nlobit=',nlobit c write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad theti=theta(i+1)-pipol @@ -4837,11 +4863,11 @@ C Compute the contribution to SC energy and derivatives do j=1,nlobit #ifdef OSF - adexp=bsc(j,it)-0.5D0*contr(j,iii)+emin + adexp=bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin if(adexp.ne.adexp) adexp=1.0 expfac=dexp(adexp) #else - expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin) #endif cd print *,'j=',j,' expfac=',expfac escloc_i=escloc_i+expfac @@ -4923,7 +4949,7 @@ C Compute the contribution to SC energy and derivatives dersc12=0.0d0 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin) escloc_i=escloc_i+expfac do k=1,2 dersc(k)=dersc(k)+Ax(k,j)*expfac @@ -5505,14 +5531,19 @@ c lprn=.true. if (itype(i-2).eq.21 .or. itype(i-1).eq.21 & .or. itype(i).eq.21) cycle etors_ii=0.0D0 + if (iabs(itype(i)).eq.20) then + iblock=2 + else + iblock=1 + endif itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) gloci=0.0D0 C Regular cosine and sine terms - do j=1,nterm(itori,itori1) - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) + do j=1,nterm(itori,itori1,iblock) + v1ij=v1(j,itori,itori1,iblock) + v2ij=v2(j,itori,itori1,iblock) cosphi=dcos(j*phii) sinphi=dsin(j*phii) etors=etors+v1ij*cosphi+v2ij*sinphi @@ -5527,7 +5558,7 @@ C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1 C cosphi=dcos(0.5d0*phii) sinphi=dsin(0.5d0*phii) - do j=1,nlor(itori,itori1) + do j=1,nlor(itori,itori1,iblock) vl1ij=vlor1(j,itori,itori1) vl2ij=vlor2(j,itori,itori1) vl3ij=vlor3(j,itori,itori1) @@ -5540,13 +5571,14 @@ C gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom enddo C Subtract the constant term - etors=etors-v0(itori,itori1) + etors=etors-v0(itori,itori1,iblock) if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'etor',i,etors_ii-v0(itori,itori1) + & 'etor',i,etors_ii-v0(itori,itori1,iblock) if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) + & (v1(j,itori,itori1,iblock),j=1,6), + & (v2(j,itori,itori1,iblock),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) enddo @@ -5606,12 +5638,15 @@ c lprn=.true. phii1=phi(i+1) gloci1=0.0D0 gloci2=0.0D0 + iblock=1 + if (iabs(itype(i+1)).eq.20) iblock=2 + C Regular cosine and sine terms - do j=1,ntermd_1(itori,itori1,itori2) - v1cij=v1c(1,j,itori,itori1,itori2) - v1sij=v1s(1,j,itori,itori1,itori2) - v2cij=v1c(2,j,itori,itori1,itori2) - v2sij=v1s(2,j,itori,itori1,itori2) + do j=1,ntermd_1(itori,itori1,itori2,iblock) + v1cij=v1c(1,j,itori,itori1,itori2,iblock) + v1sij=v1s(1,j,itori,itori1,itori2,iblock) + v2cij=v1c(2,j,itori,itori1,itori2,iblock) + v2sij=v1s(2,j,itori,itori1,itori2,iblock) cosphi1=dcos(j*phii) sinphi1=dsin(j*phii) cosphi2=dcos(j*phii1) @@ -5621,12 +5656,12 @@ C Regular cosine and sine terms gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1) gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2) enddo - do k=2,ntermd_2(itori,itori1,itori2) + do k=2,ntermd_2(itori,itori1,itori2,iblock) do l=1,k-1 - v1cdij = v2c(k,l,itori,itori1,itori2) - v2cdij = v2c(l,k,itori,itori1,itori2) - v1sdij = v2s(k,l,itori,itori1,itori2) - v2sdij = v2s(l,k,itori,itori1,itori2) + v1cdij = v2c(k,l,itori,itori1,itori2,iblock) + v2cdij = v2c(l,k,itori,itori1,itori2,iblock) + v1sdij = v2s(k,l,itori,itori1,itori2,iblock) + v2sdij = v2s(l,k,itori,itori1,itori2,iblock) cosphi1p2=dcos(l*phii+(k-l)*phii1) cosphi1m2=dcos(l*phii-(k-l)*phii1) sinphi1p2=dsin(l*phii+(k-l)*phii1) @@ -5676,8 +5711,8 @@ c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor do i=iphi_start,iphi_end if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle esccor_ii=0.0D0 - itori=itype(i-2) - itori1=itype(i-1) + itori=iabs(itype(i-2)) + itori1=iabs(itype(i-1)) phii=phi(i) gloci=0.0D0 do j=1,nterm_sccor diff --git a/source/unres/src_MD-M/gen_rand_conf.F b/source/unres/src_MD-M/gen_rand_conf.F index d870f55..6caa718 100644 --- a/source/unres/src_MD-M/gen_rand_conf.F +++ b/source/unres/src_MD-M/gen_rand_conf.F @@ -15,10 +15,10 @@ cd print *,' CG Processor',me,' maxgen=',maxgen maxsi=100 cd write (iout,*) 'Gen_Rand_conf: nstart=',nstart if (nstart.lt.5) then - it1=itype(2) - phi(4)=gen_phi(4,itype(2),itype(3)) + it1=iabs(itype(2)) + phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3))) c write(iout,*)'phi(4)=',rad2deg*phi(4) - if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4)) + if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4)) c write(iout,*)'theta(3)=',rad2deg*theta(3) if (it1.ne.10) then nsi=0 @@ -54,9 +54,9 @@ c write(iout,*)'theta(3)=',rad2deg*theta(3) endif return1 endif - it1=itype(i-1) - it2=itype(i-2) - it=itype(i) + it1=iabs(itype(i-1)) + it2=iabs(itype(i-2)) + it=iabs(itype(i)) c print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2, c & ' nit=',nit,' niter=',niter,' maxgen=',maxgen phi(i+1)=gen_phi(i+1,it1,it) @@ -132,12 +132,12 @@ c------------------------------------------------------------------------- include 'COMMON.FFIELD' data redfac /0.5D0/ overlap=.false. - iti=itype(i) + iti=iabs(itype(i)) if (iti.gt.ntyp) return C Check for SC-SC overlaps. cd print *,'nnt=',nnt,' nct=',nct do j=nnt,i-1 - itj=itype(j) + itj=iabs(itype(j)) if (j.lt.i-1 .or. ipot.ne.4) then rcomp=sigmaii(iti,itj) else @@ -159,7 +159,7 @@ C SCs. c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1)) enddo do j=nnt,i-2 - itj=itype(j) + itj=iabs(itype(j)) cd print *,'overlap, p-Sc: i=',i,' j=',j, cd & ' dist=',dist(nres+j,maxres2+1) if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then @@ -238,7 +238,8 @@ c print *,'gen_theta: it=',it endif thet_pred_mean=a0thet(it) do k=1,2 - thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k) + thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k) + & +bthet(k,it,1,1)*z(k) enddo sig=polthet(3,it) do j=2,0,-1 @@ -779,7 +780,7 @@ c overlapping residues left, or false otherwise (success) do ires=1,ioverlap_last i=ioverlap(ires) - iti=itype(i) + iti=iabs(itype(i)) if (iti.ne.10) then nsi=0 fail=.true. @@ -839,8 +840,8 @@ C Check for SC-SC overlaps and mark residues c print *,'>>overlap_sc nnt=',nnt,' nct=',nct ind=0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -852,7 +853,7 @@ c do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=dsc_inv(itypj) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 784fd35..aa5dfb9 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -161,10 +161,14 @@ c call memmon_print_usage() rr0(i)=0.0D0 a0thet(i)=0.0D0 do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + do ichir1=-1,1 + do ichir2=-1,1 + athet(j,i,ichir1,ichir2)=0.0D0 + bthet(j,i,ichir1,ichir2)=0.0D0 + enddo + enddo enddo - do j=0,3 + do j=0,3 polthet(j,i)=0.0D0 enddo do j=1,3 @@ -188,15 +192,38 @@ c call memmon_print_usage() enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=1,maxtor - itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + do i=-maxtor,maxtor + itortyp(i)=0 + do iblock=1,2 + do j=-maxtor,maxtor + do k=1,maxterm + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo + enddo enddo + do iblock=1,2 + do i=-maxtor,maxtor + do j=-maxtor,maxtor + do k=-maxtor,maxtor + do l=1,maxtermd_1 + v1c(1,l,i,j,k,iblock)=0.0D0 + v1s(1,l,i,j,k,iblock)=0.0D0 + v1c(2,l,i,j,k,iblock)=0.0D0 + v1s(2,l,i,j,k,iblock)=0.0D0 + enddo !l + do l=1,maxtermd_2 + do m=1,maxtermd_2 + v2c(m,l,i,j,k,iblock)=0.0D0 + v2s(m,l,i,j,k,iblock)=0.0D0 + enddo !m + enddo !l + enddo !k + enddo !j + enddo !i + enddo !iblock + do i=1,maxres itype(i)=0 itel(i)=0 @@ -251,9 +278,13 @@ c------------------------------------------------------------------------- include 'COMMON.NAMES' include 'COMMON.FFIELD' data restyp / + &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH', + &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER', &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ data onelet / + &'z','p','k','r','h','d','e','n','q','s','t','g', + &'a','y','w','v','l','i','f','m','c','x', &'C','M','F','I','L','V','W','Y','A','G','T', &'S','Q','N','E','D','H','R','K','P','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ diff --git a/source/unres/src_MD-M/kinetic_lesyng.f b/source/unres/src_MD-M/kinetic_lesyng.f index 8535f5d..44ea85b 100644 --- a/source/unres/src_MD-M/kinetic_lesyng.f +++ b/source/unres/src_MD-M/kinetic_lesyng.f @@ -81,7 +81,7 @@ c write(iout,*) 'KEr_p', KEr_p c The rotational part of the side chain virtual bond KEr_sc=0.0D0 do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) if (itype(i).ne.10) then do j=1,3 incr(j)=d_t(j,nres+i) diff --git a/source/unres/src_MD-M/moments.f b/source/unres/src_MD-M/moments.f index 007c089..50f4d8b 100644 --- a/source/unres/src_MD-M/moments.f +++ b/source/unres/src_MD-M/moments.f @@ -42,7 +42,7 @@ c calculating the center of the mass of the protein enddo M_SC=0.0d0 do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) M_SC=M_SC+msc(iti) inres=i+nres do j=1,3 @@ -66,7 +66,7 @@ c calculating the center of the mass of the protein enddo do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) inres=i+nres do j=1,3 pr(j)=c(j,inres)-cm(j) @@ -97,7 +97,7 @@ c calculating the center of the mass of the protein do i=nnt,nct if (itype(i).ne.10 .and. itype(i).ne.21) then - iti=itype(i) + iti=iabs(itype(i)) inres=i+nres Im(1,1)=Im(1,1)+Isc(iti)*(1-dc_norm(1,inres)* & dc_norm(1,inres))*vbld(inres)*vbld(inres) @@ -244,7 +244,7 @@ c Calculate the angular momentum incr(j)=d_t(j,0) enddo do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) inres=i+nres do j=1,3 pr(j)=c(j,inres)-cm(j) @@ -305,7 +305,7 @@ c------------------------------------------------------------------------------ vcm(j)=vcm(j)+mp*(vv(j)+0.5d0*d_t(j,i)) enddo endif - amas=msc(itype(i)) + amas=msc(iabs(itype(i))) summas=summas+amas if (itype(i).ne.10 .and. itype(i).ne.21) then do j=1,3 diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index b3f26b3..aea1aab 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -28,6 +28,7 @@ C include 'COMMON.SETUP' character*1 t1,t2,t3 character*1 onelett(4) /"G","A","P","D"/ + character*1 toronelet(-2:2) /"p","a","G","A","P"/ logical lprint,LaTeX dimension blower(3,3,maxlob) dimension b(13) @@ -102,13 +103,48 @@ C Read the parameters of the probability distribution/energy expression C of the virtual-bond valence angles theta C do i=1,ntyp - read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i),j=1,2), - & (bthet(j,i),j=1,2) + read (ithep,*,err=111,end=111) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*,err=111,end=111) (polthet(j,i),j=0,3) - read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) - read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) - sigc0(i)=sigc0(i)**2 + read (ithep,*,err=111,end=111) (gthet(j,i),j=1,3) + read (ithep,*,err=111,end=111) theta0(i),sig0(i),sigc0(i) + sigc0(i)=sigc0(i)**2 enddo + do i=1,ntyp + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo + enddo + close (ithep) if (lprint) then if (.not.LaTeX) then @@ -119,7 +155,7 @@ C & ' B1 ',' B2 ' do i=1,ntyp write(iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i, - & a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + & a0thet(i),(athet(j,i,1,1),j=1,2),(bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -146,7 +182,8 @@ C & ' b1*10^1 ',' b2*10^1 ' do i=1,ntyp write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) + & a0thet(i),(100*athet(j,i,1,1),j=1,2), + & (10*bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -301,10 +338,17 @@ C bsc(1,i)=0.0D0 read(irotam,*,end=112,err=112)(censc(k,1,i),k=1,3), & ((blower(k,l,1),l=1,k),k=1,3) + censc(1,1,-i)=censc(1,1,i) + censc(2,1,-i)=censc(2,1,i) + censc(3,1,-i)=-censc(3,1,i) do j=2,nlob(i) read (irotam,*,end=112,err=112) bsc(j,i) read (irotam,*,end=112,err=112) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) + censc(1,j,-i)=censc(1,j,i) + censc(2,j,-i)=censc(2,j,i) + censc(3,j,-i)=-censc(3,j,i) +C BSC is amplitude of Gaussian enddo do j=1,nlob(i) do k=1,3 @@ -315,6 +359,14 @@ C enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl + if (((k.eq.3).and.(l.ne.3)) + & .or.((l.eq.3).and.(k.ne.3))) then + gaussc(k,l,j,-i)=-akl + gaussc(l,k,j,-i)=-akl + else + gaussc(k,l,j,-i)=akl + gaussc(l,k,j,-i)=akl + endif enddo enddo enddo @@ -397,52 +449,73 @@ C Read torsional parameters C read (itorp,*,end=113,err=113) ntortyp read (itorp,*,end=113,err=113) (itortyp(i),i=1,ntyp) + do iblock=1,2 + do i=-ntyp,-1 + itortyp(i)=-itortyp(-i) + enddo c write (iout,*) 'ntortyp',ntortyp - do i=1,ntortyp - do j=1,ntortyp - read (itorp,*,end=113,err=113) nterm(i,j),nlor(i,j) + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + read (itorp,*,end=113,err=113) nterm(i,j,iblock), + & nlor(i,j,iblock) + nterm(-i,-j,iblock)=nterm(i,j,iblock) + nlor(-i,-j,iblock)=nlor(i,j,iblock) v0ij=0.0d0 si=-1.0d0 - do k=1,nterm(i,j) - read (itorp,*,end=113,err=113) kk,v1(k,i,j),v2(k,i,j) - v0ij=v0ij+si*v1(k,i,j) + do k=1,nterm(i,j,iblock) + read (itorp,*,end=113,err=113) kk,v1(k,i,j,iblock), + & v2(k,i,j,iblock) + v1(k,-i,-j,iblock)=v1(k,i,j,iblock) + v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) + v0ij=v0ij+si*v1(k,i,j,iblock) si=-si +c write(iout,*) i,j,k,iblock,nterm(i,j,iblock) +c write(iout,*) v1(k,-i,-j,iblock),v1(k,i,j,iblock), +c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), - & vlor2(k,i,j),vlor3(k,i,j) + & vlor2(k,i,j),vlor3(k,i,j) v0ij=v0ij+vlor1(k,i,j)/(1+vlor3(k,i,j)**2) enddo - v0(i,j)=v0ij + v0(i,j,iblock)=v0ij + v0(-i,-j,iblock)=v0ij enddo enddo + enddo close (itorp) if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' - do i=1,ntortyp - do j=1,ntortyp + write (iout,'(/a/)') 'Torsional constants:' + do i=1,ntortyp + do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' - do k=1,nterm(i,j) - write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) + do k=1,nterm(i,j,iblock) + write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), + & v2(k,i,j,iblock) enddo write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j) - write (iout,'(3(1pe15.5))') + do k=1,nlor(i,j,iblock) + write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo enddo enddo endif + C C 6/23/01 Read parameters for double torsionals C - do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp + do iblock=1,2 + do i=0,ntortyp-1 + do j=-ntortyp+1,ntortyp-1 + do k=-ntortyp+1,ntortyp-1 read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - if (t1.ne.onelett(i) .or. t2.ne.onelett(j) - & .or. t3.ne.onelett(k)) then +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 + + if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) + & .or. t3.ne.toronelet(k)) then write (iout,*) "Error in double torsional parameter file", & i,j,k,t1,t2,t3 #ifdef MPI @@ -450,54 +523,81 @@ C #endif stop "Error in double torsional parameter file" endif - read (itordp,*,end=114,err=114) ntermd_1(i,j,k), - & ntermd_2(i,j,k) - read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k),l=1, - & ntermd_1(i,j,k)) - read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k), - & v2c(m,l,i,j,k),v2s(l,m,i,j,k),v2s(m,l,i,j,k), - & m=1,l-1),l=1,ntermd_2(i,j,k)) - enddo - enddo - enddo + read (itordp,*,end=114,err=114) ntermd_1(i,j,k,iblock), + & ntermd_2(i,j,k,iblock) + ntermd_1(-i,-j,-k,iblock)=ntermd_1(i,j,k,iblock) + ntermd_2(-i,-j,-k,iblock)=ntermd_2(i,j,k,iblock) + read (itordp,*,end=114,err=114) (v1c(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114) (v1s(1,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114) (v1c(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) + read (itordp,*,end=114,err=114) (v1s(2,l,i,j,k,iblock),l=1, + & ntermd_1(i,j,k,iblock)) +C Martix of D parameters for one dimesional foureir series + do l=1,ntermd_1(i,j,k,iblock) + v1c(1,l,-i,-j,-k,iblock)=v1c(1,l,i,j,k,iblock) + v1s(1,l,-i,-j,-k,iblock)=-v1s(1,l,i,j,k,iblock) + v1c(2,l,-i,-j,-k,iblock)=v1c(2,l,i,j,k,iblock) + v1s(2,l,-i,-j,-k,iblock)=-v1s(2,l,i,j,k,iblock) +c write(iout,*) "whcodze" , +c & v1s(2,l,-i,-j,-k,iblock),v1s(2,l,i,j,k,iblock) + enddo + read (itordp,*,end=114,err=114) ((v2c(l,m,i,j,k,iblock), + & v2c(m,l,i,j,k,iblock),v2s(l,m,i,j,k,iblock), + & v2s(m,l,i,j,k,iblock), + & m=1,l-1),l=1,ntermd_2(i,j,k,iblock)) +C Martix of D parameters for two dimesional fourier series + do l=1,ntermd_2(i,j,k,iblock) + do m=1,l-1 + v2c(l,m,-i,-j,-k,iblock)=v2c(l,m,i,j,k,iblock) + v2c(m,l,-i,-j,-k,iblock)=v2c(m,l,i,j,k,iblock) + v2s(l,m,-i,-j,-k,iblock)=-v2s(l,m,i,j,k,iblock) + v2s(m,l,-i,-j,-k,iblock)=-v2s(m,l,i,j,k,iblock) + enddo!m + enddo!l + enddo!k + enddo!j + enddo!i + enddo!iblock if (lprint) then - write (iout,*) + write (iout,*) write (iout,*) 'Constants for double torsionals' + do iblock=1,2 do i=1,ntortyp - do j=1,ntortyp - do k=1,ntortyp + do j=-ntortyp,ntortyp + do k=-ntortyp,ntortyp write (iout,*) 'ityp',i,' jtyp',j,' ktyp',k, - & ' nsingle',ntermd_1(i,j,k),' ndouble',ntermd_2(i,j,k) + & ' nsingle',ntermd_1(i,j,k,iblock), + & ' ndouble',ntermd_2(i,j,k,iblock) write (iout,*) write (iout,*) 'Single angles:' - do l=1,ntermd_1(i,j,k) - write (iout,'(i5,2f10.5,5x,2f10.5)') l, - & v1c(1,l,i,j,k),v1s(1,l,i,j,k), - & v1c(2,l,i,j,k),v1s(2,l,i,j,k) + do l=1,ntermd_1(i,j,k,iblock) + write (iout,'(i5,2f10.5,5x,2f10.5,5x,2f10.5)') l, + & v1c(1,l,i,j,k,iblock),v1s(1,l,i,j,k,iblock), + & v1c(2,l,i,j,k,iblock),v1s(2,l,i,j,k,iblock), + & v1s(1,l,-i,-j,-k,iblock),v1s(2,l,-i,-j,-k,iblock) enddo write (iout,*) write (iout,*) 'Pairs of angles:' - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2c(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(i5,20f10.5)') + & l,(v2c(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) - write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k)) - do l=1,ntermd_2(i,j,k) - write (iout,'(i5,20f10.5)') - & l,(v2s(l,m,i,j,k),m=1,ntermd_2(i,j,k)) + write (iout,'(3x,20i10)') (l,l=1,ntermd_2(i,j,k,iblock)) + do l=1,ntermd_2(i,j,k,iblock) + write (iout,'(i5,20f10.5)') + & l,(v2s(l,m,i,j,k,iblock),m=1,ntermd_2(i,j,k,iblock)), + & (v2s(l,m,-i,-j,-k,iblock),m=1,ntermd_2(i,j,k,iblock)) enddo write (iout,*) enddo enddo enddo + enddo endif #endif C @@ -535,7 +635,7 @@ C write (iout,*) "Coefficients of the cumulants" endif read (ifourier,*) nloctyp - do i=1,nloctyp + do i=0,nloctyp-1 read (ifourier,*,end=115,err=115) read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) if (lprint) then @@ -544,20 +644,31 @@ C endif B1(1,i) = b(3) B1(2,i) = b(5) + B1(1,-i) = b(3) + B1(2,-i) = -b(5) c b1(1,i)=0.0d0 c b1(2,i)=0.0d0 B1tilde(1,i) = b(3) - B1tilde(2,i) =-b(5) + B1tilde(2,i) =-b(5) + B1tilde(1,-i) =-b(3) + B1tilde(2,-i) =b(5) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2) B2(2,i) = b(4) + B2(1,-i) =b(2) + B2(2,-i) =-b(4) + c b2(1,i)=0.0d0 c b2(2,i)=0.0d0 CC(1,1,i)= b(7) CC(2,2,i)=-b(7) CC(2,1,i)= b(9) CC(1,2,i)= b(9) + CC(1,1,-i)= b(7) + CC(2,2,-i)=-b(7) + CC(2,1,-i)=-b(9) + CC(1,2,-i)=-b(9) c CC(1,1,i)=0.0d0 c CC(2,2,i)=0.0d0 c CC(2,1,i)=0.0d0 @@ -566,6 +677,11 @@ c CC(1,2,i)=0.0d0 Ctilde(1,2,i)=b(9) Ctilde(2,1,i)=-b(9) Ctilde(2,2,i)=b(7) + Ctilde(1,1,-i)=b(7) + Ctilde(1,2,-i)=-b(9) + Ctilde(2,1,-i)=b(9) + Ctilde(2,2,-i)=b(7) + c Ctilde(1,1,i)=0.0d0 c Ctilde(1,2,i)=0.0d0 c Ctilde(2,1,i)=0.0d0 @@ -574,6 +690,10 @@ c Ctilde(2,2,i)=0.0d0 DD(2,2,i)=-b(6) DD(2,1,i)= b(8) DD(1,2,i)= b(8) + DD(1,1,-i)= b(6) + DD(2,2,-i)=-b(6) + DD(2,1,-i)=-b(8) + DD(1,2,-i)=-b(8) c DD(1,1,i)=0.0d0 c DD(2,2,i)=0.0d0 c DD(2,1,i)=0.0d0 @@ -582,6 +702,11 @@ c DD(1,2,i)=0.0d0 Dtilde(1,2,i)=b(8) Dtilde(2,1,i)=-b(8) Dtilde(2,2,i)=b(6) + Dtilde(1,1,-i)=b(6) + Dtilde(1,2,-i)=-b(8) + Dtilde(2,1,-i)=b(8) + Dtilde(2,2,-i)=b(6) + c Dtilde(1,1,i)=0.0d0 c Dtilde(1,2,i)=0.0d0 c Dtilde(2,1,i)=0.0d0 @@ -590,6 +715,11 @@ c Dtilde(2,2,i)=0.0d0 EE(2,2,i)=-b(10)+b(11) EE(2,1,i)= b(12)-b(13) EE(1,2,i)= b(12)+b(13) + EE(1,1,-i)= b(10)+b(11) + EE(2,2,-i)=-b(10)+b(11) + EE(2,1,-i)=-b(12)+b(13) + EE(1,2,-i)=-b(12)-b(13) + c ee(1,1,i)=1.0d0 c ee(2,2,i)=1.0d0 c ee(2,1,i)=0.0d0 @@ -617,6 +747,7 @@ c ee(2,1,i)=ee(1,2,i) enddo enddo endif + C C Read electrostatic-interaction parameters C diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index 68ae6f4..75c418a 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -749,8 +749,8 @@ C Assign initial virtual bond lengths vbld_inv(i)=vblinv enddo do i=2,nres-1 - vbld(i+nres)=dsc(itype(i)) - vbld_inv(i+nres)=dsc_inv(itype(i)) + vbld(i+nres)=dsc(iabs(itype(i))) + vbld_inv(i+nres)=dsc_inv(iabs(itype(i))) c write (iout,*) "i",i," itype",itype(i), c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres) enddo @@ -765,9 +765,9 @@ c print '(20i4)',(itype(i),i=1,nres) #endif itel(i)=0 #ifdef PROCOR - else if (itype(i+1).ne.20) then + else if (iabs(itype(i+1)).ne.20) then #else - else if (itype(i).ne.20) then + else if (iabs(itype(i)).ne.20) then #endif itel(i)=1 else @@ -974,6 +974,7 @@ C initial geometry. enddo do i=2,nres-1 omeg(i)=-120d0*deg2rad + if (itype(i).le.0) omeg(i)=-omeg(i) enddo else if(me.eq.king.or..not.out1file) diff --git a/source/unres/src_MD-M/rescode.f b/source/unres/src_MD-M/rescode.f index 2973ef9..bc79489 100644 --- a/source/unres/src_MD-M/rescode.f +++ b/source/unres/src_MD-M/rescode.f @@ -7,7 +7,7 @@ if (itype.eq.0) then - do i=1,ntyp1 + do i=-ntyp1,ntyp1 if (ucase(nam).eq.restyp(i)) then rescode=i return @@ -16,7 +16,7 @@ else - do i=1,ntyp1 + do i=-ntyp1,ntyp1 if (nam(1:1).eq.onelet(i)) then rescode=i return diff --git a/source/unres/src_MD-M/sc_move.F b/source/unres/src_MD-M/sc_move.F index a7a4f64..5287de8 100644 --- a/source/unres/src_MD-M/sc_move.F +++ b/source/unres/src_MD-M/sc_move.F @@ -253,7 +253,7 @@ cd print *,'new ',(energy(k),k=0,n_ene) n_try=0 do while (n_try.lt.n_maxtry .and. orig_e-cur_e.lt.e_drop) c Move the selected residue (don't worry if it fails) - call gen_side(itype(res_pick),theta(res_pick+1), + call gen_side(iabs(itype(res_pick)),theta(res_pick+1), + alph(res_pick),omeg(res_pick),fail) c Minimize the side-chains starting from the new arrangement @@ -717,8 +717,8 @@ c if (icall.eq.0) lprn=.true. do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@ -733,7 +733,7 @@ C do j=istart(i,iint),iend(i,iint) IF (mask_side(j).eq.1.or.mask_side(i).eq.1) THEN ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=dsc_inv(itypj) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) diff --git a/source/unres/src_MD-M/stochfric.F b/source/unres/src_MD-M/stochfric.F index 8faecc2..3ad7650 100644 --- a/source/unres/src_MD-M/stochfric.F +++ b/source/unres/src_MD-M/stochfric.F @@ -360,7 +360,7 @@ c Load the friction coefficients corresponding to side chains ind=ind+1 ii = ind+m iti=itype(i) - gamvec(ii)=gamsc(iti) + gamvec(ii)=gamsc(iabs(iti)) enddo if (surfarea) call sdarea(gamvec) c if (lprn) then diff --git a/source/unres/src_MD-M/tmptmp b/source/unres/src_MD-M/tmptmp deleted file mode 100644 index 54e7a36..0000000 --- a/source/unres/src_MD-M/tmptmp +++ /dev/null @@ -1 +0,0 @@ -adam diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index e943ce5..0e4a3bf 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -1447,7 +1447,7 @@ C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) c dscj_inv=dsc_inv(itypj) dscj_inv=vbld_inv(j+nres) chi1=chi(itypi,itypj) diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 19ff5c1..b1edf11 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -563,8 +563,8 @@ C do j=-ntortyp+1,ntortyp-1 do k=-ntortyp+1,ntortyp-1 read (itordp,'(3a1)',end=114,err=114) t1,t2,t3 - write (iout,*) "OK onelett", - & i,j,k,t1,t2,t3 +c write (iout,*) "OK onelett", +c & i,j,k,t1,t2,t3 if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j) & .or. t3.ne.toronelet(k)) then @@ -733,7 +733,7 @@ c b1(2,i)=0.0d0 B1tilde(1,i) = b(3) B1tilde(2,i) =-b(5) B1tilde(1,-i) =-b(3) - B1tilde(2,-i) =b(5) + B1tilde(2,-i) =b(5) c b1tilde(1,i)=0.0d0 c b1tilde(2,i)=0.0d0 B2(1,i) = b(2) diff --git a/source/unres/src_MD/stochfric.F b/source/unres/src_MD/stochfric.F index 85c171f..e1d3c26 100644 --- a/source/unres/src_MD/stochfric.F +++ b/source/unres/src_MD/stochfric.F @@ -369,7 +369,7 @@ c Load the friction coefficients corresponding to side chains ind=ind+1 ii = ind+m iti=itype(i) - gamvec(ii)=gamsc(iti) + gamvec(ii)=gamsc(iabs(iti)) enddo if (surfarea) call sdarea(gamvec) c if (lprn) then diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F index 7ca29e0..b27cd2d 100644 --- a/source/wham/src/initialize_p.F +++ b/source/wham/src/initialize_p.F @@ -104,9 +104,13 @@ C sigii(i)=0.0D0 rr0(i)=0.0D0 a0thet(i)=0.0D0 - do j=1,2 - athet(j,i)=0.0D0 - bthet(j,i)=0.0D0 + do j=1,2 + do ichir1=-1,1 + do ichir2=-1,1 + athet(j,i,ichir1,ichir2)=0.0D0 + bthet(j,i,ichir1,ichir2)=0.0D0 + enddo + enddo enddo do j=0,3 polthet(j,i)=0.0D0 @@ -132,15 +136,37 @@ C enddo nlob(ntyp1)=0 dsc(ntyp1)=0.0D0 - do i=1,maxtor - itortyp(i)=0 - do j=1,maxtor - do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + do i=-maxtor,maxtor + itortyp(i)=0 + do iblock=1,2 + do j=-maxtor,maxtor + do k=1,maxterm + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo + enddo enddo + do iblock=1,2 + do i=-maxtor,maxtor + do j=-maxtor,maxtor + do k=-maxtor,maxtor + do l=1,maxtermd_1 + v1c(1,l,i,j,k,iblock)=0.0D0 + v1s(1,l,i,j,k,iblock)=0.0D0 + v1c(2,l,i,j,k,iblock)=0.0D0 + v1s(2,l,i,j,k,iblock)=0.0D0 + enddo !l + do l=1,maxtermd_2 + do m=1,maxtermd_2 + v2c(m,l,i,j,k,iblock)=0.0D0 + v2s(m,l,i,j,k,iblock)=0.0D0 + enddo !m + enddo !l + enddo !k + enddo !j + enddo !i + enddo !iblock do i=1,maxres itype(i)=0 itel(i)=0 @@ -219,9 +245,13 @@ c------------------------------------------------------------------------- include 'COMMON.WEIGHTS' include 'COMMON.FFIELD' data restyp / + &'DD' ,'DPR','DLY','DAR','DHI','DAS','DGL','DSG','DGN','DSN','DTH', + &'DYY','DAL','DTY','DTR','DVA','DLE','DIL','DPN','MED','DCY','ZER', &'CYS','MET','PHE','ILE','LEU','VAL','TRP','TYR','ALA','GLY','THR', &'SER','GLN','ASN','GLU','ASP','HIS','ARG','LYS','PRO','D'/ data onelet / + &'z','p','k','r','h','d','e','n','q','s','t','g', + &'a','y','w','v','l','i','f','m','c','x', &'C','M','F','I','L','V','W','Y','A','G','T', &'S','Q','N','E','D','H','R','K','P','X'/ data potname /'LJ','LJK','BP','GB','GBV'/ @@ -349,7 +379,7 @@ cd write (iout,*) 'i=',i,' scheck=',scheck,' jj=',jj nint_gr(i)=1 istart(i,1)=i+1 iend(i,1)=nct - ind_scint=int_scint+nct-i + ind_scint=ind_scint+nct-i #endif endif #ifdef MPL diff --git a/source/wham/src/parmread.F b/source/wham/src/parmread.F index d8d7817..dc5a97b 100644 --- a/source/wham/src/parmread.F +++ b/source/wham/src/parmread.F @@ -194,12 +194,47 @@ C Read the parameters of the probability distribution/energy expression C of the virtual-bond valence angles theta C do i=1,ntyp - read (ithep,*) a0thet(i),(athet(j,i),j=1,2),(bthet(j,i),j=1,2) + read (ithep,*) a0thet(i),(athet(j,i,1,1),j=1,2), + & (bthet(j,i,1,1),j=1,2) read (ithep,*) (polthet(j,i),j=0,3) read (ithep,*) (gthet(j,i),j=1,3) read (ithep,*) theta0(i),sig0(i),sigc0(i) sigc0(i)=sigc0(i)**2 enddo + do i=1,ntyp + athet(1,i,1,-1)=athet(1,i,1,1) + athet(2,i,1,-1)=athet(2,i,1,1) + bthet(1,i,1,-1)=-bthet(1,i,1,1) + bthet(2,i,1,-1)=-bthet(2,i,1,1) + athet(1,i,-1,1)=-athet(1,i,1,1) + athet(2,i,-1,1)=-athet(2,i,1,1) + bthet(1,i,-1,1)=bthet(1,i,1,1) + bthet(2,i,-1,1)=bthet(2,i,1,1) + enddo + do i=-ntyp,-1 + a0thet(i)=a0thet(-i) + athet(1,i,-1,-1)=athet(1,-i,1,1) + athet(2,i,-1,-1)=-athet(2,-i,1,1) + bthet(1,i,-1,-1)=bthet(1,-i,1,1) + bthet(2,i,-1,-1)=-bthet(2,-i,1,1) + athet(1,i,-1,1)=athet(1,-i,1,1) + athet(2,i,-1,1)=-athet(2,-i,1,1) + bthet(1,i,-1,1)=-bthet(1,-i,1,1) + bthet(2,i,-1,1)=bthet(2,-i,1,1) + athet(1,i,1,-1)=-athet(1,-i,1,1) + athet(2,i,1,-1)=athet(2,-i,1,1) + bthet(1,i,1,-1)=bthet(1,-i,1,1) + bthet(2,i,1,-1)=-bthet(2,-i,1,1) + theta0(i)=theta0(-i) + sig0(i)=sig0(-i) + sigc0(i)=sigc0(-i) + do j=0,3 + polthet(j,i)=polthet(j,-i) + enddo + do j=1,3 + gthet(j,i)=gthet(j,-i) + enddo + enddo close (ithep) if (lprint) then c write (iout,'(a)') @@ -235,7 +270,8 @@ c enddo & ' b1*10^1 ',' b2*10^1 ' do i=1,ntyp write(iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i), - & a0thet(i),(100*athet(j,i),j=1,2),(10*bthet(j,i),j=1,2) + & a0thet(i),(100*athet(j,i,1,1),j=1,2), + & (10*bthet(j,i,1,1),j=1,2) enddo write (iout,'(/a/9x,5a/79(1h-))') & 'Parameters of the expression for sigma(theta_c):', @@ -388,10 +424,16 @@ C enddo bsc(1,i)=0.0D0 read(irotam,*)(censc(k,1,i),k=1,3),((blower(k,l,1),l=1,k),k=1,3) + censc(1,1,-i)=censc(1,1,i) + censc(2,1,-i)=censc(2,1,i) + censc(3,1,-i)=-censc(3,1,i) do j=2,nlob(i) read (irotam,*) bsc(j,i) read (irotam,*) (censc(k,j,i),k=1,3), & ((blower(k,l,j),l=1,k),k=1,3) + censc(1,j,-i)=censc(1,j,i) + censc(2,j,-i)=censc(2,j,i) + censc(3,j,-i)=-censc(3,j,i) enddo do j=1,nlob(i) do k=1,3 @@ -402,6 +444,14 @@ C enddo gaussc(k,l,j,i)=akl gaussc(l,k,j,i)=akl + if (((k.eq.3).and.(l.ne.3)) + & .or.((l.eq.3).and.(k.ne.3))) then + gaussc(k,l,j,-i)=-akl + gaussc(l,k,j,-i)=-akl + else + gaussc(k,l,j,-i)=akl + gaussc(l,k,j,-i)=akl + endif enddo enddo enddo @@ -640,39 +690,96 @@ C 9/18/99 (AL) Read coefficients of the Fourier expansion of the local C interaction energy of the Gly, Ala, and Pro prototypes. C read (ifourier,*) nloctyp - do i=1,nloctyp - read (ifourier,*) - read (ifourier,*) (b(ii,i),ii=1,13) + do i=0,nloctyp-1 + read (ifourier,*,end=115,err=115) + read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) if (lprint) then write (iout,*) 'Type',i - write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13) + write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13) endif - B1(1,i) = b(3,i) - B1(2,i) = b(5,i) - B1tilde(1,i) = b(3,i) - B1tilde(2,i) =-b(5,i) - B2(1,i) = b(2,i) - B2(2,i) = b(4,i) - CC(1,1,i)= b(7,i) - CC(2,2,i)=-b(7,i) - CC(2,1,i)= b(9,i) - CC(1,2,i)= b(9,i) - Ctilde(1,1,i)=b(7,i) - Ctilde(1,2,i)=b(9,i) - Ctilde(2,1,i)=-b(9,i) - Ctilde(2,2,i)=b(7,i) - DD(1,1,i)= b(6,i) - DD(2,2,i)=-b(6,i) - DD(2,1,i)= b(8,i) - DD(1,2,i)= b(8,i) - Dtilde(1,1,i)=b(6,i) - Dtilde(1,2,i)=b(8,i) - Dtilde(2,1,i)=-b(8,i) - Dtilde(2,2,i)=b(6,i) - EE(1,1,i)= b(10,i)+b(11,i) - EE(2,2,i)=-b(10,i)+b(11,i) - EE(2,1,i)= b(12,i)-b(13,i) - EE(1,2,i)= b(12,i)+b(13,i) + B1(1,i) = b(3) + B1(2,i) = b(5) + B1(1,-i) = b(3) + B1(2,-i) = -b(5) +c b1(1,i)=0.0d0 +c b1(2,i)=0.0d0 + B1tilde(1,i) = b(3) + B1tilde(2,i) =-b(5) + B1tilde(1,-i) =-b(3) + B1tilde(2,-i) =b(5) +c b1tilde(1,i)=0.0d0 +c b1tilde(2,i)=0.0d0 + B2(1,i) = b(2) + B2(2,i) = b(4) + B2(1,-i) =b(2) + B2(2,-i) =-b(4) + +c b2(1,i)=0.0d0 +c b2(2,i)=0.0d0 + CC(1,1,i)= b(7) + CC(2,2,i)=-b(7) + CC(2,1,i)= b(9) + CC(1,2,i)= b(9) + CC(1,1,-i)= b(7) + CC(2,2,-i)=-b(7) + CC(2,1,-i)=-b(9) + CC(1,2,-i)=-b(9) +c CC(1,1,i)=0.0d0 +c CC(2,2,i)=0.0d0 +c CC(2,1,i)=0.0d0 +c CC(1,2,i)=0.0d0 + Ctilde(1,1,i)=b(7) + Ctilde(1,2,i)=b(9) + Ctilde(2,1,i)=-b(9) + Ctilde(2,2,i)=b(7) + Ctilde(1,1,-i)=b(7) + Ctilde(1,2,-i)=-b(9) + Ctilde(2,1,-i)=b(9) + Ctilde(2,2,-i)=b(7) + +c Ctilde(1,1,i)=0.0d0 +c Ctilde(1,2,i)=0.0d0 +c Ctilde(2,1,i)=0.0d0 +c Ctilde(2,2,i)=0.0d0 + DD(1,1,i)= b(6) + DD(2,2,i)=-b(6) + DD(2,1,i)= b(8) + DD(1,2,i)= b(8) + DD(1,1,-i)= b(6) + DD(2,2,-i)=-b(6) + DD(2,1,-i)=-b(8) + DD(1,2,-i)=-b(8) +c DD(1,1,i)=0.0d0 +c DD(2,2,i)=0.0d0 +c DD(2,1,i)=0.0d0 +c DD(1,2,i)=0.0d0 + Dtilde(1,1,i)=b(6) + Dtilde(1,2,i)=b(8) + Dtilde(2,1,i)=-b(8) + Dtilde(2,2,i)=b(6) + Dtilde(1,1,-i)=b(6) + Dtilde(1,2,-i)=-b(8) + Dtilde(2,1,-i)=b(8) + Dtilde(2,2,-i)=b(6) + +c Dtilde(1,1,i)=0.0d0 +c Dtilde(1,2,i)=0.0d0 +c Dtilde(2,1,i)=0.0d0 +c Dtilde(2,2,i)=0.0d0 + EE(1,1,i)= b(10)+b(11) + EE(2,2,i)=-b(10)+b(11) + EE(2,1,i)= b(12)-b(13) + EE(1,2,i)= b(12)+b(13) + EE(1,1,-i)= b(10)+b(11) + EE(2,2,-i)=-b(10)+b(11) + EE(2,1,-i)=-b(12)+b(13) + EE(1,2,-i)=-b(12)-b(13) + +c ee(1,1,i)=1.0d0 +c ee(2,2,i)=1.0d0 +c ee(2,1,i)=0.0d0 +c ee(1,2,i)=0.0d0 +c ee(2,1,i)=ee(1,2,i) enddo if (lprint) then do i=1,nloctyp