From 37eb1fc3205c07e7b8b79d9d5b97beaef58d7dcd Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 10 Mar 2016 20:52:44 +0900 Subject: [PATCH] correction after cherry-pick and merge in last commit --- source/cluster/wham/src/COMMON.CONTROL | 18 +- source/cluster/wham/src/energy_p_new.F | 3 - source/cluster/wham/src/probabl.F | 4 - source/cluster/wham/src/readrtns.F | 468 -------------------------------- source/wham/src/energy_p_new.F | 3 - 5 files changed, 3 insertions(+), 493 deletions(-) diff --git a/source/cluster/wham/src/COMMON.CONTROL b/source/cluster/wham/src/COMMON.CONTROL index c195fff..9549576 100644 --- a/source/cluster/wham/src/COMMON.CONTROL +++ b/source/cluster/wham/src/COMMON.CONTROL @@ -2,22 +2,10 @@ integer iscode,indpdb,outpdb,outmol2,iopt,nstart,nend,constr_dist logical refstr,pdbref,punch_dist,print_dist,caonly,lside, & lprint_cart,lprint_int,from_cart,efree,from_bx,from_cx, -<<<<<<< HEAD - & with_dihed_constr - common /cntrl/ betaT,iscode,indpdb,refstr,pdbref,outpdb,outmol2, - & punch_dist,print_dist,caonly,lside,lprint_cart,lprint_int, - & from_cart,from_bx,from_cx,efree,iopt,nstart,nend,constr_dist, - & with_dihed_constr -======= - & with_dihed_constr,out1file,print_homology_restraints, - & print_contact_map,print_homology_models + & with_dihed_constr, + & print_contact_map common /cntrl/ betaT,iscode,indpdb,refstr,pdbref,outpdb,outmol2, & punch_dist,print_dist,caonly,lside,lprint_cart,lprint_int, & from_cart,from_bx,from_cx,efree,iopt,nstart,nend,constr_dist, - & with_dihed_constr, constr_homology,homol_nset,out1file, + & with_dihed_constr, & print_contact_map - common /cntrlr/ waga_homology(10), - & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,iset, - & print_homology_restraints,print_homology_models - ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index 20c43f5..af14761 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -4509,12 +4509,9 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi -<<<<<<< HEAD -======= #ifdef DEBUG esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi #endif ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F index fa10f58..bdca32a 100644 --- a/source/cluster/wham/src/probabl.F +++ b/source/cluster/wham/src/probabl.F @@ -209,11 +209,7 @@ cc if (wcorr6.eq.0) ecorr6=0.0d0 entfac(i)=entfac_(i) enddo #endif -<<<<<<< HEAD c#define DEBUG -======= - ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit #ifdef DEBUG write (iout,*) "The FDIMLESS array before sorting" do i=1,ncon diff --git a/source/cluster/wham/src/readrtns.F b/source/cluster/wham/src/readrtns.F index 2ae3b92..43d0dc3 100644 --- a/source/cluster/wham/src/readrtns.F +++ b/source/cluster/wham/src/readrtns.F @@ -66,22 +66,6 @@ C call readi(controlcard,'CONSTR_DIST',constr_dist,0) write (iout,*) "with_dihed_constr ",with_dihed_constr, & " CONSTR_DIST",constr_dist -<<<<<<< HEAD -======= - - call readi(controlcard,'CONSTR_HOMOL',constr_homology,0) - write (iout,*) "with_homology_constr ",with_dihed_constr, - & " CONSTR_HOMOLOGY",constr_homology - print_homology_restraints= - & index(controlcard,"PRINT_HOMOLOGY_RESTRAINTS").gt.0 - print_contact_map=index(controlcard,"PRINT_CONTACT_MAP").gt.0 - print_homology_models= - & index(controlcard,"PRINT_HOMOLOGY_MODELS").gt.0 - -#ifdef AIX - call flush_(iout) -#else ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit call flush(iout) if (min_var) iopt=1 return @@ -326,50 +310,6 @@ C Convert sequence to numeric code if (nend.gt.nct .or. nend.eq.0) nend=nct write (iout,*) "nstart",nstart," nend",nend nres0=nres -<<<<<<< HEAD -======= - -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 -#ifdef DEBUG - write (iout,*) "Calling init_dfa_vars" -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -#endif - call init_dfa_vars -#ifdef DEBUG - write (iout,*) 'init_dfa_vars finished!' -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -#endif - call read_dfa_info -#ifdef DEBUG - write (iout,*) 'read_dfa_info finished!' -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -#endif - endif - - if (constr_homology.gt.0) then - call read_constr_homology(print_homology_restraints) - endif - ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit c if (pdbref) then c read(inp,'(a)') pdbfile c write (iout,'(2a)') 'PDB data will be read from file ',pdbfile @@ -876,411 +816,3 @@ c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i) call flush(iout) return end -<<<<<<< HEAD -======= - -c====------------------------------------------------------------------- - subroutine read_constr_homology(lprn) - - include 'DIMENSIONS' -#ifdef MPI - include 'mpif.h' -#endif - include 'COMMON.SETUP' - include 'COMMON.CONTROL' - include 'COMMON.CHAIN' - include 'COMMON.IOUNITS' - include 'COMMON.GEO' - include 'COMMON.INTERACT' - include 'COMMON.HOMRESTR' -c -c For new homol impl -c - include 'COMMON.VAR' -c include 'include_unres/COMMON.VAR' -c - -c double precision odl_temp,sigma_odl_temp,waga_theta,waga_d, -c & dist_cut -c common /przechowalnia/ odl_temp(maxres,maxres,max_template), -c & sigma_odl_temp(maxres,maxres,max_template) - character*2 kic2 - character*24 model_ki_dist, model_ki_angle - character*500 controlcard - integer ki, i, j, k, l - logical lprn - logical unres_pdb -c -c FP - Nov. 2014 Temporary specifications for new vars -c - double precision rescore_tmp,x12,y12,z12 - double precision, dimension (max_template,maxres) :: rescore - character*24 tpl_k_rescore -c ----------------------------------------------------------------- -c Reading multiple PDB ref structures and calculation of retraints -c not using pre-computed ones stored in files model_ki_{dist,angle} -c FP (Nov., 2014) -c ----------------------------------------------------------------- -c -c -c Alternative: reading from input -#ifdef DEBUG - write (iout,*) "BEGIN READ HOMOLOGY INFO" -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -#endif - call card_concat(controlcard) - call reada(controlcard,"HOMOL_DIST",waga_dist,1.0d0) - call reada(controlcard,"HOMOL_ANGLE",waga_angle,1.0d0) - call reada(controlcard,"HOMOL_THETA",waga_theta,1.0d0) ! new - call reada(controlcard,"HOMOL_SCD",waga_d,1.0d0) ! new - call reada(controlcard,'DIST_CUT',dist_cut,5.0d0) ! for diff ways of calc sigma - - call readi(controlcard,"HOMOL_NSET",homol_nset,1) - if (homol_nset.gt.1)then - call readi(controlcard,"ISET",iset,1) - call card_concat(controlcard) - read(controlcard,*) (waga_homology(i),i=1,homol_nset) - else - iset=1 - waga_homology(1)=1.0 - endif -c -#ifdef DEBUG - write(iout,*) "read_constr_homology iset",iset - write(iout,*) "waga_homology(",iset,")",waga_homology(iset) -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif -#endif -cd write (iout,*) "nnt",nnt," nct",nct -cd call flush(iout) - - - lim_odl=0 - lim_dih=0 -c -c New -c - lim_theta=0 - lim_xx=0 -c -c Reading HM global scores (prob not required) -c -c open (4,file="HMscore") -c do k=1,constr_homology -c read (4,*,end=521) hmscore_tmp -c hmscore(k)=hmscore_tmp ! Another transformation can be used -c write(*,*) "Model", k, ":", hmscore(k) -c enddo -c521 continue - -c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d - - write (iout,*) "CONSTR_HOMOLOGY",constr_homology - do k=1,constr_homology - - read(inp,'(a)') pdbfile -c write (iout,*) "k ",k," pdbfile ",pdbfile -c Next stament causes error upon compilation (?) -c if(me.eq.king.or. .not. out1file) -c write (iout,'(2a)') 'PDB data will be read from file ', -c & pdbfile(:ilen(pdbfile)) - open(ipdbin,file=pdbfile,status='old',err=33) - goto 34 - 33 write (iout,'(a)') 'Error opening PDB file.' - stop - 34 continue -c print *,'Begin reading pdb data' -c -c Files containing res sim or local scores (former containing sigmas) -c - - write(kic2,'(bz,i2.2)') k - - tpl_k_rescore="template"//kic2//".sco" -c tpl_k_sigma_odl="template"//kic2//".sigma_odl" -c tpl_k_sigma_dih="template"//kic2//".sigma_dih" -c tpl_k_sigma_theta="template"//kic2//".sigma_theta" -c tpl_k_sigma_d="template"//kic2//".sigma_d" - - unres_pdb=.false. - call readpdb - do i=1,2*nres - do j=1,3 - crefjlee(j,i)=c(j,i) - enddo - enddo -#ifdef DEBUG - do i=1,nres - write (iout,'(i5,3f8.3,5x,3f8.3)') i,(crefjlee(j,i),j=1,3), - & (crefjlee(j,i+nres),j=1,3) - enddo - write (iout,*) "READ HOMOLOGY INFO" - write (iout,*) "read_constr_homology x: after reading pdb file" - write (iout,*) "waga_homology(",iset,")",waga_homology(iset) - write (iout,*) "waga_dist",waga_dist - write (iout,*) "waga_angle",waga_angle - write (iout,*) "waga_theta",waga_theta - write (iout,*) "waga_d",waga_d - write (iout,*) "dist_cut",dist_cut -#endif -#ifdef AIX - call flush_(iout) -#else - call flush(iout) -#endif - -c -c Distance restraints -c -c ... --> odl(k,ii) -C Copy the coordinates from reference coordinates (?) - do i=1,2*nres - do j=1,3 - c(j,i)=cref(j,i) -c write (iout,*) "c(",j,i,") =",c(j,i) - enddo - enddo -c -c From read_dist_constr (commented out 25/11/2014 <-> res sim) -c -c write(iout,*) "tpl_k_rescore - ",tpl_k_rescore - open (ientin,file=tpl_k_rescore,status='old') - do irec=1,maxdim ! loop for reading res sim - if (irec.eq.1) then - rescore(k,irec)=0.0d0 - goto 1301 - endif - read (ientin,*,end=1401) rescore_tmp -c rescore(k,irec)=rescore_tmp+1.0d0 ! to avoid 0 values - rescore(k,irec)=0.5d0*(rescore_tmp+0.5d0) ! alt transf to reduce scores -c write(iout,*) "rescore(",k,irec,") =",rescore(k,irec) - 1301 continue - enddo - 1401 continue - close (ientin) -c open (ientin,file=tpl_k_sigma_odl,status='old') -c do irec=1,maxdim ! loop for reading sigma_odl -c read (ientin,*,end=1401) i, j, -c & sigma_odl_temp(i+nnt-1,j+nnt-1,k) ! new variable (?) -c sigma_odl_temp(j+nnt-1,i+nnt-1,k)= ! which purpose? -c & sigma_odl_temp(i+nnt-1,j+nnt-1,k) -c enddo -c 1401 continue -c close (ientin) - if (waga_dist.ne.0.0d0) then - ii=0 - do i = nnt,nct-2 ! right? without parallel. - do j=i+2,nct ! right? -c do i = 1,nres ! alternative for bounds as used to set initial values in orig. read_constr_homology -c do j=i+2,nres ! ibid -c do i = nnt,nct-2 ! alternative for bounds as used to assign dist restraints in orig. read_constr_homology (s. above) -c do j=i+2,nct ! ibid - ii=ii+1 -c write (iout,*) "k",k -c write (iout,*) "i",i," j",j," constr_homology", -c & constr_homology - ires_homo(ii)=i - jres_homo(ii)=j -c -c Attempt to replace dist(i,j) by its definition in ... -c - x12=c(1,i)-c(1,j) - y12=c(2,i)-c(2,j) - z12=c(3,i)-c(3,j) - distal=dsqrt(x12*x12+y12*y12+z12*z12) - odl(k,ii)=distal -c -c odl(k,ii)=dist(i,j) -c write (iout,*) "dist(",i,j,") =",dist(i,j) -c write (iout,*) "distal = ",distal -c write (iout,*) "odl(",k,ii,") =",odl(k,ii) -c write(iout,*) "rescore(",k,i,") =",rescore(k,i), -c & "rescore(",k,j,") =",rescore(k,j) -c -c Calculation of sigma from res sim -c -c if (odl(k,ii).le.6.0d0) then -c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j) -c Other functional forms possible depending on odl(k,ii), eg. -c - if (odl(k,ii).le.dist_cut) then - sigma_odl(k,ii)=rescore(k,i)+rescore(k,j) ! other exprs possible -c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j) - else -#ifdef OLDSIGMA - sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error - & dexp(0.5d0*(odl(k,ii)/dist_cut)**2) -#else - sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* ! sigma ~ rescore ~ error - & dexp(0.5d0*(odl(k,ii)/dist_cut)**2-0.5d0) -#endif -c Following expr replaced by a positive exp argument -c sigma_odl(k,ii)=(rescore(k,i)+rescore(k,j))* -c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2) - -c sigma_odl(k,ii)=hmscore(k)*rescore(k,i)*rescore(k,j)* -c & dexp(-0.5d0*(odl(k,ii)/dist_cut)**2) - endif -c - sigma_odl(k,ii)=1.0d0/(sigma_odl(k,ii)*sigma_odl(k,ii)) ! rescore ~ error -c sigma_odl(k,ii)=sigma_odl(k,ii)*sigma_odl(k,ii) -c -c sigma_odl(k,ii)=sigma_odl_temp(i,j,k)* ! new var read from file (?) -c & sigma_odl_temp(i,j,k) ! not inverse because of use of res. similarity - enddo -c read (ientin,*) sigma_odl(k,ii) ! 1st variant - enddo -c lim_odl=ii -c if (constr_homology.gt.0) call homology_partition - endif -c -c Theta, dihedral and SC retraints -c - if (waga_angle.gt.0.0d0) then -c open (ientin,file=tpl_k_sigma_dih,status='old') -c do irec=1,maxres-3 ! loop for reading sigma_dih -c read (ientin,*,end=1402) i,j,ki,l,sigma_dih(k,i+nnt-1) ! j,ki,l what for? -c if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! right? -c sigma_dih(k,i+nnt-1)=sigma_dih(k,i+nnt-1)* ! not inverse because of use of res. similarity -c & sigma_dih(k,i+nnt-1) -c enddo -c1402 continue -c close (ientin) - do i = nnt+3,nct ! right? without parallel. -c do i=1,nres ! alternative for bounds acc to readpdb? -c do i=1,nres-3 ! alternative for bounds as used to set initial values in orig. read_constr_homology -c do i=idihconstr_start_homo,idihconstr_end_homo ! with FG parallel. - dih(k,i)=phiref(i) ! right? -c read (ientin,*) sigma_dih(k,i) ! original variant -c write (iout,*) "dih(",k,i,") =",dih(k,i) -c write(iout,*) "rescore(",k,i,") =",rescore(k,i), -c & "rescore(",k,i-1,") =",rescore(k,i-1), -c & "rescore(",k,i-2,") =",rescore(k,i-2), -c & "rescore(",k,i-3,") =",rescore(k,i-3) - - sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2)+rescore(k,i-3) ! right expression ? -c -c write (iout,*) "Raw sigmas for dihedral angle restraints" -c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i) -c sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)* -c rescore(k,i-2)*rescore(k,i-3) ! right expression ? -c Instead of res sim other local measure of b/b str reliability possible - sigma_dih(k,i)=1.0d0/(sigma_dih(k,i)*sigma_dih(k,i)) -c sigma_dih(k,i)=sigma_dih(k,i)*sigma_dih(k,i) - if (i-nnt-2.gt.lim_dih) lim_dih=i-nnt-2 ! right? -c if (i+nnt-1.gt.lim_dih) lim_dih=i+nnt-1 ! original when readin i from file - enddo - endif - - if (waga_theta.gt.0.0d0) then -c open (ientin,file=tpl_k_sigma_theta,status='old') -c do irec=1,maxres-2 ! loop for reading sigma_theta, right bounds? -c read (ientin,*,end=1403) i,j,ki,sigma_theta(k,i+nnt-1) ! j,ki what for? -c sigma_theta(k,i+nnt-1)=sigma_theta(k,i+nnt-1)* ! not inverse because of use of res. similarity -c & sigma_theta(k,i+nnt-1) -c enddo -c1403 continue -c close (ientin) - - do i = nnt+2,nct ! right? without parallel. -c do i = i=1,nres ! alternative for bounds acc to readpdb? -c do i=ithet_start,ithet_end ! with FG parallel. - thetatpl(k,i)=thetaref(i) -c write (iout,*) "thetatpl(",k,i,") =",thetatpl(k,i) -c write(iout,*) "rescore(",k,i,") =",rescore(k,i), -c & "rescore(",k,i-1,") =",rescore(k,i-1), -c & "rescore(",k,i-2,") =",rescore(k,i-2) -c read (ientin,*) sigma_theta(k,i) ! 1st variant - sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2) ! right expression ? - sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i)) - -c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)* -c rescore(k,i-2) ! right expression ? -c sigma_theta(k,i)=sigma_theta(k,i)*sigma_theta(k,i) - if (i-nnt-1.gt.lim_theta) lim_theta=i-nnt-1 ! right? - enddo - endif - - if (waga_d.gt.0.0d0) then -c open (ientin,file=tpl_k_sigma_d,status='old') -c do irec=1,maxres-1 ! loop for reading sigma_theta, right bounds? -c read (ientin,*,end=1404) i,j,sigma_d(k,i+nnt-1) ! j,ki what for? -c sigma_d(k,i+nnt-1)=sigma_d(k,i+nnt-1)* ! not inverse because of use of res. similarity -c & sigma_d(k,i+nnt-1) -c enddo -c1404 continue - close (ientin) - - do i = nnt,nct ! right? without parallel. -c do i=2,nres-1 ! alternative for bounds acc to readpdb? -c do i=loc_start,loc_end ! with FG parallel. - if (itype(i).eq.10) goto 1 ! right? - xxtpl(k,i)=xxref(i) - yytpl(k,i)=yyref(i) - zztpl(k,i)=zzref(i) -c write (iout,*) "xxtpl(",k,i,") =",xxtpl(k,i) -c write (iout,*) "yytpl(",k,i,") =",yytpl(k,i) -c write (iout,*) "zztpl(",k,i,") =",zztpl(k,i) -c write(iout,*) "rescore(",k,i,") =",rescore(k,i) - sigma_d(k,i)=rescore(k,i) ! right expression ? - sigma_d(k,i)=1.0d0/(sigma_d(k,i)*sigma_d(k,i)) - -c sigma_d(k,i)=hmscore(k)*rescore(k,i) ! right expression ? -c sigma_d(k,i)=sigma_d(k,i)*sigma_d(k,i) -c read (ientin,*) sigma_d(k,i) ! 1st variant - if (i-nnt+1.gt.lim_xx) lim_xx=i-nnt+1 ! right? - 1 continue - enddo - endif - close(ientin) - enddo - if (waga_dist.ne.0.0d0) lim_odl=ii - if (constr_homology.gt.0) call homology_partition - if (constr_homology.gt.0) call init_int_table -cd write (iout,*) "homology_partition: lim_theta= ",lim_theta, -cd & "lim_xx=",lim_xx -c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end -c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end -c -c Print restraints -c - if (.not.lprn) return -cd write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d - if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then - write (iout,*) "Distance restraints from templates" - do ii=1,lim_odl - write(iout,'(3i5,10(2f16.2,4x))') ii,ires_homo(ii),jres_homo(ii), - & (odl(ki,ii),1.0d0/dsqrt(sigma_odl(ki,ii)),ki=1,constr_homology) - enddo - write (iout,*) "Dihedral angle restraints from templates" - do i=nnt+3,lim_dih - write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*dih(ki,i), - & rad2deg/dsqrt(sigma_dih(ki,i)),ki=1,constr_homology) - enddo - write (iout,*) "Virtual-bond angle restraints from templates" - do i=nnt+2,lim_theta - write (iout,'(i5,10(2f8.2,4x))') i,(rad2deg*thetatpl(ki,i), - & rad2deg/dsqrt(sigma_theta(ki,i)),ki=1,constr_homology) - enddo - write (iout,*) "SC restraints from templates" - do i=nnt,lim_xx - write(iout,'(i5,10(4f8.2,4x))') i, - & (xxtpl(ki,i),yytpl(ki,i),zztpl(ki,i), - & 1.0d0/dsqrt(sigma_d(ki,i)),ki=1,constr_homology) - enddo - endif -c ----------------------------------------------------------------- - return - end - - ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 2dc4aa7..dc42b11 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -4601,12 +4601,9 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi -<<<<<<< HEAD -======= #ifdef DEBUG esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi #endif ->>>>>>> 3d6f9e7... Adam's changes to wham and cluster following previous commit gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci -- 1.7.9.5