From c178c4bf1edc0f3aa85bc1c3e652b6611a8899e4 Mon Sep 17 00:00:00 2001 From: Adam Kazimierz Sieradzan Date: Tue, 30 Oct 2012 07:16:58 -0400 Subject: [PATCH] Wstawnieni SCCOR dla clustrowania. Nie wiadomo czy jest czytana waga Conflicts: bin/cluster/unres_clustMD-mult_MPICH-GAB.exe bin/wham_multparm-D-sccor-oldparm source/cluster/wham/src-M/COMMON.SCCOR source/cluster/wham/src-M/chainbuild.o source/cluster/wham/src-M/convert.o source/cluster/wham/src-M/energy_p_new.F source/cluster/wham/src-M/energy_p_new.o source/cluster/wham/src-M/geomout.o source/cluster/wham/src-M/initialize_p.o source/cluster/wham/src-M/int_from_cart1.o source/cluster/wham/src-M/main_clust.o source/cluster/wham/src-M/parmread.o source/cluster/wham/src-M/permut.o source/cluster/wham/src-M/read_coords.o source/cluster/wham/src-M/read_ref_str.o source/cluster/wham/src-M/readpdb.o source/cluster/wham/src-M/readrtns.o source/cluster/wham/src-M/setup_var.o source/cluster/wham/src-M/wrtclust.o source/cluster/wham/src-M/xdrf/libxdrf.a --- source/cluster/wham/src-M/COMMON.LOCAL | 4 +- source/cluster/wham/src-M/COMMON.SCCOR | 25 +++++-- source/cluster/wham/src-M/COMMON.VAR | 5 +- source/cluster/wham/src-M/DIMENSIONS | 2 +- source/cluster/wham/src-M/energy_p_new.F | 48 +++++++++---- source/cluster/wham/src-M/initialize_p.F | 5 ++ source/cluster/wham/src-M/int_from_cart1.f | 3 + source/cluster/wham/src-M/parmread.F | 101 ++++++++++++++++++++++++---- source/cluster/wham/src-M/xdrf/libxdrf.a | Bin 0 -> 22106 bytes source/wham/src-M/cinfo.f | 6 +- source/wham/src-M/energy_p_new.F | 4 +- 11 files changed, 160 insertions(+), 43 deletions(-) create mode 100644 source/cluster/wham/src-M/xdrf/libxdrf.a diff --git a/source/cluster/wham/src-M/COMMON.LOCAL b/source/cluster/wham/src-M/COMMON.LOCAL index 1d0f3aa..a248d99 100644 --- a/source/cluster/wham/src-M/COMMON.LOCAL +++ b/source/cluster/wham/src-M/COMMON.LOCAL @@ -2,7 +2,7 @@ & sigc0,dsc,dsc_inv,bsc,censc,gaussc,dsc0,vbl,vblinv,vblinv2, & vbl_cis,vbl0,vbld_inv integer nlob,loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end + & iphi_start,iphi_end,itau_start,itau_end 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), @@ -31,6 +31,6 @@ C Parameters of the side-chain probability distribution C Virtual-bond lenghts common /peptbond/ vbl,vblinv,vblinv2,vbl_cis,vbl0 common /indices/ loc_start,loc_end,ithet_start,ithet_end, - & iphi_start,iphi_end + & iphi_start,iphi_end,itau_start,itau_end C Inverses of the actual virtual bond lengths common /invlen/ vbld_inv(maxres2) diff --git a/source/cluster/wham/src-M/COMMON.SCCOR b/source/cluster/wham/src-M/COMMON.SCCOR index d3f512a..c38cccb 100644 --- a/source/cluster/wham/src-M/COMMON.SCCOR +++ b/source/cluster/wham/src-M/COMMON.SCCOR @@ -1,6 +1,19 @@ -C Parameters of the SCCOR term - double precision v1sccor,v2sccor - integer nterm_sccor - common/torsionsc/v1sccor(maxterm_sccor,20,20), - & v2sccor(maxterm_sccor,20,20), - & nterm_sccor +cc Parameters of the SCCOR term + double precision v1sccor,v2sccor,vlor1sccor, + & vlor2sccor,vlor3sccor,gloc_sc, + & dcostau,dsintau,dtauangle,dcosomicron, + & domicron,v0sccor + integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor + common /sccor/ v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), + & v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp), + & v0sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), + & vlor1sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), + & vlor2sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), + & vlor3sccor(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp), + & gloc_sc(3,0:maxres2,10), + & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2), + & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2), + & domicron(3,3,3,maxres2), + & nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp), + & nsccortyp, + & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp) diff --git a/source/cluster/wham/src-M/COMMON.VAR b/source/cluster/wham/src-M/COMMON.VAR index ad412d0..326d6ec 100644 --- a/source/cluster/wham/src-M/COMMON.VAR +++ b/source/cluster/wham/src-M/COMMON.VAR @@ -2,14 +2,15 @@ C Store the geometric variables in the following COMMON block. integer ntheta,nphi,nside,nvar,ialph,ivar double precision theta,phi,alph,omeg,vbld,vbld_ref, & theta_ref,phi_ref,alph_ref,omeg_ref, - & costtab,sinttab,cost2tab,sint2tab, + & costtab,sinttab,cost2tab,sint2tab,tauangle,omicron, & xxtab,yytab,zztab common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres), & vbld(2*maxres), & costtab(maxres), sinttab(maxres), cost2tab(maxres), & sint2tab(maxres),xxtab(maxres),yytab(maxres), & zztab(maxres), - & ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar + & ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar, + & omicron(2,maxres),tauangle(3,maxres) C Angles from experimental structure common /varref/ vbld_ref(maxres), & theta_ref(maxres),phi_ref(maxres), diff --git a/source/cluster/wham/src-M/DIMENSIONS b/source/cluster/wham/src-M/DIMENSIONS index e7a002b..1bcdf79 100644 --- a/source/cluster/wham/src-M/DIMENSIONS +++ b/source/cluster/wham/src-M/DIMENSIONS @@ -36,7 +36,7 @@ C Max. number of types of dihedral angles & multiplicity of torsional barriers parameter (maxtor=4,maxterm=10,maxlor=3,maxtermd_1=8,maxtermd_2=8) c Max number of torsional terms in SCCOR integer maxterm_sccor - parameter (maxterm_sccor=3) + parameter (maxterm_sccor=6) C Max. number of residue types and parameters in expressions for C virtual-bond angle bending potentials integer maxthetyp,maxthetyp1,maxtheterm,maxtheterm2,maxtheterm3, diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 8ad24c3..d6ea982 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -4483,26 +4483,48 @@ C Set lprn=.true. for debugging c lprn=.true. c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor esccor=0.0D0 - do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle + do i=itau_start,itau_end + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1) cycle esccor_ii=0.0D0 - itori=itype(i-2) - itori1=itype(i-1) + isccori=isccortyp(itype(i-2)) + isccori1=isccortyp(itype(i-1)) phii=phi(i) + do intertyp=1,3 !intertyp +cc Added 09 May 2012 (Adasko) +cc Intertyp means interaction type of backbone mainchain correlation: +c 1 = SC...Ca...Ca...Ca +c 2 = Ca...Ca...Ca...SC +c 3 = SC...Ca...Ca...SCi gloci=0.0D0 - do j=1,nterm_sccor - v1ij=v1sccor(j,itori,itori1) - v2ij=v2sccor(j,itori,itori1) - cosphi=dcos(j*phii) - sinphi=dsin(j*phii) - esccor=esccor+v1ij*cosphi+v2ij*sinphi - gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) - enddo + if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. + & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-1).eq.ntyp1))) + & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10) + & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1) + & .or.(itype(i).eq.ntyp1))) + & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. + & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + & (itype(i-3).eq.ntyp1)))) cycle + if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle + if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1)) + & cycle + do j=1,nterm_sccor(isccori,isccori1) + v1ij=v1sccor(j,intertyp,isccori,isccori1) + v2ij=v2sccor(j,intertyp,isccori,isccori1) + cosphi=dcos(j*tauangle(intertyp,i)) + sinphi=dsin(j*tauangle(intertyp,i)) + esccor=esccor+v1ij*cosphi+v2ij*sinphi +c gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) + enddo +c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp +c gloc_sc(intertyp,i-3)=gloc_sc(intertyp,i-3)+wsccor*gloci 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, - & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6) + & (v1sccor(j,1,itori,itori1),j=1,6), + & (v2sccor(j,1,itori,itori1),j=1,6) gsccor_loc(i-3)=gloci + enddo !intertyp enddo return end diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F index e1905f8..c17f282 100644 --- a/source/cluster/wham/src-M/initialize_p.F +++ b/source/cluster/wham/src-M/initialize_p.F @@ -475,6 +475,9 @@ C Partition local interactions call int_bounds(nct-nnt-2,iphi_start,iphi_end) iphi_start=iphi_start+nnt+2 iphi_end=iphi_end+nnt+2 + call int_bounds(nres-3,itau_start,itau_end) + itau_start=itau_start+3 + itau_end=itau_end+3 if (lprint) then write (iout,*) 'Processor:',MyID, & ' loc_start',loc_start,' loc_end',loc_end, @@ -498,6 +501,8 @@ C Partition local interactions ithet_end=nres iphi_start=nnt+3 iphi_end=nct + itau_start=4 + itau_end=nres #endif return end diff --git a/source/cluster/wham/src-M/int_from_cart1.f b/source/cluster/wham/src-M/int_from_cart1.f index 4f768e1..7d266de 100644 --- a/source/cluster/wham/src-M/int_from_cart1.f +++ b/source/cluster/wham/src-M/int_from_cart1.f @@ -24,6 +24,9 @@ enddo be=0.0D0 if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1) + if (i.gt.2) tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres) + if (i.gt.2) tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1) + if (i.gt.2) tauangle(2,i+1)=beta(i-2,i-1,i,i+nres) omeg(i)=beta(nres+i,i,maxres2,i+1) theta(i+1)=alpha(i-1,i,i+1) alph(i)=alpha(nres+i,i,maxres2) diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F index d29bb1f..877d72b 100644 --- a/source/cluster/wham/src-M/parmread.F +++ b/source/cluster/wham/src-M/parmread.F @@ -466,27 +466,100 @@ C endif #endif C -C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local -C correlation energies. -C - read (isccor,*) nterm_sccor - do i=1,20 - do j=1,20 - read (isccor,'(a)') - do k=1,nterm_sccor - read (isccor,*) - & kk,v1sccor(k,i,j),v2sccor(k,i,j) +C Read of Side-chain backbone correlation parameters +C Modified 11 May 2012 by Adasko +CCC + read (isccor,*) nsccortyp + read (isccor,*) (isccortyp(i),i=1,ntyp) + do i=-ntyp,-1 + isccortyp(i)=-isccortyp(-i) + enddo + iscprol=isccortyp(20) +c write (iout,*) 'ntortyp',ntortyp + maxinter=3 +cc maxinter is maximum interaction sites + do l=1,maxinter + do i=1,nsccortyp + do j=1,nsccortyp + read (isccor,*) + &nterm_sccor(i,j),nlor_sccor(i,j) + v0ijsccor=0.0d0 + v0ijsccor1=0.0d0 + v0ijsccor2=0.0d0 + v0ijsccor3=0.0d0 + si=-1.0d0 + nterm_sccor(-i,j)=nterm_sccor(i,j) + nterm_sccor(-i,-j)=nterm_sccor(i,j) + nterm_sccor(i,-j)=nterm_sccor(i,j) + do k=1,nterm_sccor(i,j) + read (isccor,*) kk,v1sccor(k,l,i,j) + & ,v2sccor(k,l,i,j) + if (j.eq.iscprol) then + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0 + & +v2sccor(k,l,i,j)*dsqrt(0.75d0) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0 + & +v1sccor(k,l,i,j)*dsqrt(0.75d0) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + else + if (i.eq.isccortyp(10)) then + v1sccor(k,l,i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + else + if (j.eq.isccortyp(10)) then + v1sccor(k,l,-i,j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j) + else + v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j) + v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j) + v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j) + v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j) + v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j) + endif + endif + endif + v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j) + v0ijsccor1=v0ijsccor+si*v1sccor(k,l,-i,j) + v0ijsccor2=v0ijsccor+si*v1sccor(k,l,i,-j) + v0ijsccor3=v0ijsccor+si*v1sccor(k,l,-i,-j) + si=-si + enddo + do k=1,nlor_sccor(i,j) + read (isccor,*) kk,vlor1sccor(k,i,j), + & vlor2sccor(k,i,j),vlor3sccor(k,i,j) + v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ + &(1+vlor3sccor(k,i,j)**2) enddo + v0sccor(l,i,j)=v0ijsccor + v0sccor(l,-i,j)=v0ijsccor1 + v0sccor(l,i,-j)=v0ijsccor2 + v0sccor(l,-i,-j)=v0ijsccor3 + enddo enddo enddo close (isccor) if (lprint) then write (iout,'(/a/)') 'Torsional constants of SCCORR:' - do i=1,20 - do j=1,20 + do i=1,nsccortyp + do j=1,nsccortyp write (iout,*) 'ityp',i,' jtyp',j - do k=1,nterm_sccor - write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j) + write (iout,*) 'Fourier constants' + do k=1,nterm_sccor(i,j) + write (iout,'(2(1pe15.5))') + & v1sccor(k,l,i,j),v2sccor(k,l,i,j) + enddo + write (iout,*) 'Lorenz constants' + do k=1,nlor_sccor(i,j) + write (iout,'(3(1pe15.5))') + & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j) enddo enddo enddo diff --git a/source/cluster/wham/src-M/xdrf/libxdrf.a b/source/cluster/wham/src-M/xdrf/libxdrf.a new file mode 100644 index 0000000000000000000000000000000000000000..38114bcc8dda6696d4c2deb3cfeb5a2504bc442c GIT binary patch literal 22106 zcmdUX4|G&Tn(ys&2bz%04H7XkI?}qWCJ5J!jXmqi>v9_sqOmcbIwWVbx(UP53W^M8ri=A3ClES{?qVL{$3yzPeRO z zHxQUS1qs|O%F#5fP}4lW{LgvjEYq|(%U0I6HnufHm$$Sn)F|xy-q#R`wzN9ore#ql z(AeBkCxR`@>+X#;aCmZkW2B{}wVvme5uOrhZfR@aFb{F8WqHFg4pG2iyP~yjd0Vu# zY1utaTn)$CmbA1AnX%>;NfL`JsT0~M1Ow^yEwRPTj(Uv)q>Ecxnipz~(Uu5AXeeMK z`C4<+Vk&rPi>Rvp8k!aelvkEb!fzSX5q_suR0IN(%F4^&!7a*J9SUEc4>DqTJcEE~^wCtJN3AOAS{PxuJoFeAEs~c&jTxsb!0ZOsh z{NR3zH3tucS$*(G7@^)Uiw2K}*{Wcl75}KRhNWxR=N3Cy!+w7=+qN^C%fwH7y4D`} zEye69^jnjtm>Op9g<0B2AB=ZUy4Hkv%RlzbV zzOAy`xWkxh)Xx2ml~|Z-UlUHW_(JvqEu6T=AF_SH_}P)|-!|A$cHBrF@yC1p278qy zjRR*wqxOf`o)Ft%vNwzapIqNrG1iDDJ@LMgs}IIM@w4N}UT^$^k%{IaPsiu&SFjVt zfg{GK{f6h15&v>zdw~&8`B|^Ywj%$5W1R)w_;wGwCd3wKA?6E)Iu5swVIRNXN5RZu z2smPP`X=7Bz?g3=Fz)Vto(lXTRZmAcniuc#cwVhKvm!g*H@^Mkscv4H_(%SoX0X$t z(KkE`+8QXanE-?54=3gaJ8Kem`HUBVX{j67QGH{MXP3Td7t2ZZ`mOj@pH+1-*4xn) z%Qo42sd4yWJ^H5OEV{lkzSRR7Bz^K~|EHw&N^K?~px1CP-dQc;NDrNU?Nl&g9r+l8G zse@`=nf6uT#0pf_r6zkD)rRT{Y3w8~8r52Lh`md7RukE+Z^|8QjM~NP=a@glZEhSm z#(Inc@0p|a$Iqb75_j~mp5#&Q^@;k+Jjr*x#d|tlZJ*A1st&e|i*NT6r<)^tXX%?R z0jonse4D5E_a^IRM-QZo7f3te_O8kHpoo_p7R^;gD=(G9kIIp79 zr@6Z?(GHEc#kSbB!Gh#_ey}f09?2iIb#!eoACXIvM+(s; zU?c0HZDayz9AhDk8R~e_OC?9yc=z}5A>~}jG_D+{afQZ^LSn^!uZ%$U1(rS4VHwhF zuZMFT7%R{U3%iG@pRd_zRvYvgwq_+Tq*&}2uM6rClVCp4XQ)ra(;j_85-J<^9G`u! zuj*u5wPQ?!ciV6x8Z4+`9~qnhDe7lmrwV4rYkAL21k`piVd+axqpb-Hbwv6+Hg zzQNux;-7e8*QMrn9FG3AlVZ=+M2q}m?@!L8)6`e2_;!pBZ?*mb?anOzoVS`V`(y8F zq^G8>I9{9@}F*v4-bgp?6$6nyMp; zd4;7pX-Aj7_QDGYgfu(LOa!areWO-i>I}Fq_`nilsKq{!8IGPB18RoyI1EJPS{-S< z<7rO)p_TkFi!-;F(@fF6`qj+?O-6N1cI2d`Pv|(6YlQmdDZK z=qAYKrME}S;QaLs|G-uLz)F7b|4!xOR^)SHC`|L`nIcS@8&Y-4=KAie_CsH7XEoJ} zwv&Feooj=YsD8Aw)d*G$1j`13MbthtZ4C&51Hpg@3Oz&Y{aX^v|A@-{1Os?IB|4qm zX$xX7*i3@-J3l{V>iHKE(~w@Y=aim*HHA;=`B#vy7rg^`tDzU2(Tff?>P35v(G=u`T4y{8O)UNSXG1m|xx^`b+jUi)@PFE||1zjwIN)Jxyut=H6V*ndhd z*)?N*kVO}-lvy#x8`s$`n;V30=tC3H&uaer~>!T zc$`}mjLEoqcq;sex6(>WUeMWJ2h#hjE?hqoLcQBr{j}9k7x#6lEA^nCAtoTk$_qz>- zIj}oi^@;v)DduAnLsh+%c#_wMIyNNQeEs7@qRl@Lev((sd63$V%UY#MKc!FDif7j; zeST7yx9vIrj^Pnl&ud0a9?wy-1*fB~g5+I#DIYysX~|hnHIR6~Q@oRH4(5XZLa8D# zw@h^Eo;@BcAlxx@yvsAusSVV4A@EUWM(w{A{X)BMa_`vBu%a=8wf1J7rPu4k=OIp{ zy{A6q>GL7Cg5;*gS&8Sk)R(-7_MULkD@2dCz{^6ny@bRd-H3nX*B^Z-7a9MWC7}te zdEk;9=F~a90=A`3i zM!i7t^l*!^4z1-FxJ&X z4qAzV+i5hnti&ZhL7?G<*L zZz48N>;w|Z_Z9D}iUPgVZu0{z>qj9r7yL9zT|K4>CeWYSs&9Ig7XP)hz}${iMsNE{ zd#sh1oooBqzZJj2&Z0Y&pDsRaRDIQccQ|pAFPxa2Z`f7F#L7Wwv#i7q{8pl^z_c$i zCyooT14i;o^tv}g#czhHUTeRcjb_N_G3|Ji`WQgRYF>&sF9W+pxI;5 zAgLpuL9RhOj1FelBhVUYK!VxV0)!~Pg>`v8PoM^mgia*HSE0$ps_kg7R!&X7Igw7o zn3N6hJPH5315+lz^CcVyoC?&iUMsQQ=_s|qiY?S^CB^+{?WR2=WKT7r0rsrnV1CFR zWum#1L41i88w)Qt&4)HU1hbvK;ks{XCJ zK&5PKTzMQEdMNJ0Qpa2CEhyf@YP0=le%@Tj$>+S$1VS^49=wAj7eaCfyC<}%Q2Cxv z@gAzinUr#gQT*zVl*=h4V1Ue($IyS04C$M8r?RPxej~oaizRPvsAG3D$B3W3NZ+8N zhoA)(k^N|^MOMx4_+0-H8iY9`8mx?sTtjA!PUnkszOa&Yaqy3*TNBM79L!DB`aN4{ z%8`lBBaxU@rpEEkJt*gok%(%_*V?Q3YCpt2FmV`>Z$-Mp39|z&Y<-Y=w&;d~TEL1^ z$lLA3(s?!JoKI1a7+Q`vN-iN)yv{f!1}JI`+Wp_KB1zlV0sS;SN_e*RoPp}W)J3iY zK77!EG_u>yO>p}4&XBX-8FC!OV6q?vCb8BtsFh<+z(zo@?hzP~V7I;^-G6sB=Ywt0YW|=R*L+T5SwADVL&%tE%=y#|^*pL7`Uh zr8YaCrFJI?{7+hHW3_j(MxU_l|D&b$Fe?AoF15pnXZYwFW*^8VP=of+zs8|R|00Ko zY5jR##8@2=ZG5L^;$~-n|I1e*?4!Xek^7x^|4O9EiDz7i+~cHI3|T`s9XMg6u~U4} zStM+=p5ViXX_q{VzG>RQM@;q%@0sM&YJhyc92nf+s1H4kDP-7wM~N#25{KLVV5#ja zrS-eLr}QycKS)lPSt>EStkU!i)4{`Jy~*D3*C$GfjGnJeoL`iL*oQ{)kK;q04~-t| zxKo&Ai)cuJpHDt5T=K1iubO&nrIjdo80;{E&QNF2i^)njl2K+)KZktk%=uZ0sQl-i zJfB3qI7E7|N~1~M6T$@F;6sdNcf;cgh7(Ku1`Z9qV);pjUnKlyjn-p^T@l2PUN~qh z{{bYUKxI^*c%LUWZO}BZfb>c}f5+Upb59>-yRaK5-in15+gJQLJ6U`JT#KAF5Y662 zu;j(i1VXQHFEUuQ-3+XX+OdZc6D@t&TZFNh#@1q@YUvNJqWJ7&y5WQl?? zJvdJLf)?w}1iN;aH9FdAK9&=!9vlm^l;A-3X!@(Pvmi@lKM%#|ywifOoOe10Q#er4 zUZC5uqiZqqe<#ekl~c=J;5Y-N!%rOhU&L2^zs&+>Rb5L-vEqO6q$bFdtN@UVM?+Rs zWo#1N(O7nMrPa|D%}VdLB8PE%^EPqflB}IR9wC4$eOEUQIkBYj$GSVnw`oyuP3a*$h3U%Wqx#1VXWo92NvCW{`OcV2AMo zy6S6x$8%R|v13qOU;8UW^-WnbS44d??~LX1#f7tTs$rj|if7hE3uYQoiIWh*$0&5p zNvC6`2o9Hh2SKEfA?F&nZ3uQg;>16WO?Zh0iy@SD16-<%zxgJay6)zf_$opnF-Q6<^~3|Yet;;=Ks_F4(7JWZCg z*vTy#(l|e;IbtVmG(h^H$=(gKV|>*)B=J33pydx7gFL_v%UAW>PmQulLT@u+M7PYwY)l1s*H%CD#Eq zp{=?f294zyJAFag+otYjN1-WuN2*yMQ!K1R{TxkACyjCEGeTZOvNw4G4RHI&RPQ7tWSWnl4&9vph#uiquJfBkFnxTg6HQDyWgD8nO&>glU5qolc zhldyET!oqGE{r`kQ(*=!F{CNZT^w}GjQ1y5=e}O?pF7!e?&Lp_`!7rW6S8q{L{&bl zTUz)1me#=H)`q&jsc%`aEYP$p(AKc59tRwzjmE29~u1=$(K7LAaN1s9Or66|K1QCr*nSS_3VO0sf{z)3Ul~ zLmSBgt$5>L28pU`y(e&A8-jOb;xtYinx&N#K^b;c#Gi3sh`qm1>Y4 zf(~l5;q`(6U5HPPwzRIfxg`>4tV0aiub8N{YIPHxLi~weKhjAM&dW4f)6sS0H}C}T z6yceKry9>3JPml(;Q1+@m+{bQW)_~m#X|#82c8ldgK!{~gEi-Ou{+Zspa25?w-B&x zEcgfkw?V+mLcq@;;O~Th5CmK!1Uv!(3x$9J2zW^dD1w015Rguf)NX@-v=H#Kq5|!# z5D6oWYA%= zTL%mDbV5gNJo%9KDCxg}^iTL^7UXU|fVPSQr?L-AXD!WtOJ9v4iy*(z>$1^Ke?de6z;gtjSBBF3hG?kFQ9(1FXk7LE*g4Xk zJxAKEbELh0jx-t<$qlE=CFe-1%#fy)w%xxpTDKT}wAJyK$WUuTb6sh)VP#Y+t*?vL zX{C$X+O*Qv7K#vgd1>X~Xt|6^zZ5T`4bUJ`p{A5i)k-5ROP4k*gM?)*(S}kCgIBjj z>mq*xG7{dfWMN}#-BKFU|3Vi)e(G8@ov5x_M1C#@ClMFs>LeOQtv^YsNV~ zjdvu6+BiAhXW(Cnhj3A~2sy6TC0F8ZStUpyp6>ikL%{e<%oP_WVIN zVq|yKN&8E`9*M){ugs8N+F$zjX2?G$Lw>1`^jC}gWvY@0FB19r&AyUGx{{NArxNA~ z;wK^Us~Cl4K8ZgiFt`056Zz-Jf{F~%ZZiK92)IaiQtwR;#nXZ@m6tAkWq#TI@jlDY zwhQdY75IVsx#RW!y7i~HTX!P%Pjs^E8tM2XCrG#x?eBkdf;yz{0NXD*#NWD@yX6aZ zLp-AMX(!S{5&(FI)Ph6h9aa;fA8KKmgFV2zoUGc@!l!j0;ZdQe%t`jnLJB`2L0GQ6 zE))1tK`)0LG9S^~0_W>7U{eL&And}|T)<`tyj;#vA|GJrpH1E%cMD>~zegy@*EfQ~ zJ7hGL{oJQ55`3wgvxI3;c+K%r@#98+kv!CJE%OGXe!xAkZscVCAti9y(NO)Jb~b7V{T3m2xDt3ZYSn|?HbgIgrKOX5nf(Hn zalU^6_PW5Sosx??p7tJm;v>g1F+FK1;Ii!qQtq7+^ew_blKyN4dV2GM_-_#OvjsDH zb7eUGwBHyGzcK?}ngO2-oaEANB{{yfhyU#i^w(#=Z_9ws%YZKePI7B$zYQn*!7_n2 z3*2c>IM2wyr(MvG6BT&5!%kxYuM{}n3n1->8TkBN2K?uO&vII*!AX67lYySz&8BjF zQ#7m{PBx9+og1#c_GQ4|$bi2q_#YAc`ThbjJ{I^!e#$7;@xZ^xz$Y8yFX_3@MV}9R zI6W^G^dGzEugpMSF6eW`gdp4h%nbC`3;KyJ`Z*cszboi(bkWniGMxU)1$~o?{(%hi zaY5hdqEBR?@BbJkLPugv^~>o)8SFpkP;YTlv`wS)yOu^Ao(+WBwAO}5L(_c?oIr%> z1d!+A0q|PdQs2;~H7zflQZ{Xhwm8;EfoWPxb3L)7$W$D%-P0728R*;%8J0Cg7uL5d zYbdRlHg$?t8lF9wes~D`qwwr$^n-mJ-vwo*Q@ zS{Pf%Kc?bp418<_m_Dp>(Eg99fKr&F1D{|i4EjID8py4Dm4zy$FSMKz%Wt^`I67Zy zLDz*8LjRXDBKb76bm1X)mE-Yr6>kzanmMO$#`r<*LC523Wujj$@Vmr(<>tRg;KZj0 z4=yCRTcY3;Y!Q4O$iQc{LO(&_^WPL)<@3KX@c9>ozC_`(MZqa3%he#3oH@YMwMMhR zsa&+TlI6Nj!Alik552;!>X@3a-li zSm3h0XdWi#5ldHheT^45=}GpNZjwSzTOBEPmVy(##A_6s$}4Spw}MYr=o=JVrN39f zRr{|IIO$1WDM;6$(5v=&RKZpI{6xWNik13rRB%<#O$ttWO8Tt|uIkw%aJQbXEA*>KFk19S!Ea3^Sz$5i6RB)n~_2RtA>+FqH{U-~0xBit1A65TZ z3a;vZyMn8Bu2*o*D`v1LxtNQ;!!BsnNbm3C} zT(QNG^&;&&Tfu2*CFyTfa9V;${7wa@HI>98R3JFwAHXB=dlg*ezd8fnso<*IrxaY3 zd$*WiNN$lL_xl;}`!e7x1OB57_)jz7TNV5=MW1&w;IhG!{wn=XMFqL*>$rle>2oJeN zgrQoXm zDS=aY)%o$bLSL@vb4J0{aW7{qh~TKc)N%Wp3a;vTnS!hJb+v-4dd?KMTTerwSM|I} z!BsuyDLBcchurrw;Hwl|onPV#uG;xg1y}X|p8|L5{|^eis{cPLxT^o}6kN6QD+;dK z^ECxm^*^lOD*cBFuIm4}z}@EB43EHxyj$r?+Il z@5+EL%YgqN1Kybduei|Bm&&E;Ge_WLA9b96K%rOd{IG(ne153lD*aCsTph=LrQj<4 z9tFP~I!SvTR&b)1lCps%h<! zR`^hzJT2&-R_N9K^-Bd;``2!POZ@|a&pw5I8ZfE<>n{2(LI0^juj=U)=cZ&g(sP%f z_Y0itqw0Bqf~$I7CUB`|m*8`yLO&Il)U#B<$)583;YJrOh9m7xfs>v@FZI0FMK6{^ z+5;|nS&!>n^xfb^ZnHv9^QO*GO?%CSi|JB(--V0eMLX`oC7;g(PWGIRN7_LX=grb? z0Uc!3k2$qJtdF8VIPXOasK2>e=w&kSHvpBr8DU4njI2Krwp__Ye3?HTZQ z6}(EJuc65g&Rwo%1y}h$tl-~9KB@oX0+;seBBpRZR_Ln{m-N3}Ej@17L3a;uOS8!GTgo3MbUlh1o?n?^2 zsmR@_;KW~^@4bk@_jMuksM z!Bsv}Gw_+A(1#U1vlU$BGdBaD?3=xV-1>a^dnm_bnGL-&>$B7|2O|%!&zppP0Eoa8U>0Rt{v-uKOP;qqQj{Hfh}|A$?9#gwT5?#}-|?0zlkp7gDzAN-ES zn+^EZ(n{p!Sojkwt7^}R>@`(^=*i+9{6U$)cI_Cc;jfOKr>s>cR!_lK<;6z4*F&_4 zsP3^?pS~%llm2Ci{zU=|j>kR;v925Oms=j><^AGRcgN?^iTLzrZC7+c=Sc92ehYsB z!ZUC*b}V(lj*$V5Rqc#@%5!yt&PtfmJgN5~{6F{}Ih9VXdED=k(;7_n^9T{b5mv@S z&P(k)c#d~RhrBlWU-hCV6r&{y)rYu3;i}S4wFv!8_|g+iPDc6pBIOrNx*sPq59i$Z zuL6-D&!3yW1bIomv^Rp>N%^$?R~^xkll~MX%oD`V7)hXl!_d-vN~BpXxdB=Z*%5!@I&Zrc$~@2HTgb-eyxcd>@korsqUrH+f7v=<@S zZuz9waPk+4J3_Gp7F-7G-VbC5kY4}scLm+G;4shp4xv!erNeOV+7U^ncMj>D6X_x% mKzljDWt`TZ+{wW?GW5SkDLuf62Ic?}<@Z|@rV`R4`Tk#s=^y3* literal 0 HcmV?d00001 diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f index 962971a..0672985 100644 --- a/source/wham/src-M/cinfo.f +++ b/source/wham/src-M/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 699 +C 0 0 700 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 699' - write(iout,*)'compiled Mon Oct 29 08:33:30 2012' + write(iout,*)'Version 0.0 build 700' + write(iout,*)'compiled Tue Oct 30 05:53:04 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 ' diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F index 054ac88..b5e9340 100644 --- a/source/wham/src-M/energy_p_new.F +++ b/source/wham/src-M/energy_p_new.F @@ -4568,13 +4568,13 @@ c 3 = SC...Ca...Ca...SCi enddo c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp, c & nterm_sccor(isccori,isccori1),isccori,isccori1 - gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci +c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci 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, & (v1sccor(j,1,itori,itori1),j=1,6) & ,(v2sccor(j,1,itori,itori1),j=1,6) - gsccor_loc(i-3)=gloci +c gsccor_loc(i-3)=gloci enddo !intertyp enddo return -- 1.7.9.5