From: Dawid Jagiela Date: Wed, 5 Nov 2014 22:44:32 +0000 (+0100) Subject: Merge branch 'prerelease-3.2.1' into devel X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=0574a4aadafa8a9357deb13d698ac66931fc06ff;hp=-c;p=unres.git Merge branch 'prerelease-3.2.1' into devel Conflicts: .gitignore CMakeLists.txt source/cluster/wham/src/COMMON.SCCOR source/maxlik/src_CSA/CMakeLists.txt source/unres/src_CSA_DiL/CMakeLists.txt source/unres/src_MD-M/CMakeLists.txt source/unres/src_MD-M/Makefile source/unres/src_MD-M/energy_p_new_barrier.F source/unres/src_MD-M/ssMD.F source/unres/src_MD/CMakeLists.txt source/unres/src_MIN/CMakeLists.txt source/wham/src/DIMENSIONS.FREE source/xdrfpdb/src/CMakeLists.txt --- 0574a4aadafa8a9357deb13d698ac66931fc06ff diff --combined CMakeLists.txt index e9df596,8d0a5d0..905ac92 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@@ -6,8 -6,8 +6,8 @@@ cmake_minimum_required(VERSION 2.8 project(UNRESPACK Fortran C) set(UNRES_MAJOR 3) - set(UNRES_MINOR 1) - set(UNRES_PATCH 0) + set(UNRES_MINOR 2) + set(UNRES_PATCH 1) set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH}) #====================================== @@@ -63,6 -63,13 +63,13 @@@ MACRO (CINFO_FORMAT FN VN VD file(APPEND ${FN} " write(iout,*)'${STR}'\n") endif(SUMA GREATER 50) ENDMACRO (CINFO_FORMAT) + + # Some MPI wrappers pass double include paths + # This macro fixes broken by semicolon occurence in path + MACRO (FIX_DBL_INCLUDE RESULT) + string(REPLACE ";" " -I" ${RESULT} "${${RESULT}}") + ENDMACRO (FIX_DBL_INCLUDE) + #====================================== # CTest stuff #======================================A @@@ -70,8 -77,6 +77,6 @@@ include(CTest) enable_testing() - # Set makefile verbose on - set( CMAKE_VERBOSE_MAKEFILE 1 ) #====================================== # Fortran compilers stuff @@@ -88,10 -93,23 +93,23 @@@ SET(CMAKE_Fortran_COMPILE_OBJECT ">>>>>> prerelease-3.2.1 call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij + endif cd write (iout,*) "eij",eij + endif else C Calculate the distance between the two points and its difference from the C target distance. - dd=dist(ii,jj) - rdis=dd-dhpb(i) + dd=dist(ii,jj) + rdis=dd-dhpb(i) C Get the force constant corresponding to this distance. - waga=forcon(i) + waga=forcon(i) C Calculate the contribution to energy. - ehpb=ehpb+waga*rdis*rdis + ehpb=ehpb+waga*rdis*rdis C C Evaluate gradient. C - fac=waga*rdis/dd + fac=waga*rdis/dd cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd, cd & ' waga=',waga,' fac=',fac - do j=1,3 - ggg(j)=fac*(c(j,jj)-c(j,ii)) - enddo + do j=1,3 + ggg(j)=fac*(c(j,jj)-c(j,ii)) + enddo cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3) C If this is a SC-SC distance, we need to calculate the contributions to the C Cartesian gradient in the SC vectors (ghpbx). - if (iii.lt.ii) then + if (iii.lt.ii) then do j=1,3 ghpbx(j,iii)=ghpbx(j,iii)-ggg(j) ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) enddo - endif + endif cgrad do j=iii,jjj-1 cgrad do k=1,3 cgrad ghpbc(k,j)=ghpbc(k,j)+ggg(k) cgrad enddo cgrad enddo - do k=1,3 - ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) - ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) - enddo + do k=1,3 + ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k) + ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) + enddo endif enddo ehpb=0.5D0*ehpb @@@ -4147,7 -4109,7 +4153,7 @@@ 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) @@@ -4156,7 -4118,7 +4162,7 @@@ 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 @@@ -4238,7 -4200,7 +4244,7 @@@ estr=0.0d0 estr1=0.0d0 do i=ibondp_start,ibondp_end - if (itype(i-1).eq.21 .or. itype(i).eq.21) then + if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax) do j=1,3 gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) @@@ -4262,8 -4224,8 +4268,8 @@@ 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) - if (iti.ne.10 .and. iti.ne.21) then + iti=iabs(itype(i)) + if (iti.ne.10 .and. iti.ne.ntyp1) then nbi=nbondterm(iti) if (nbi.eq.1) then diff=vbld(i+nres)-vbldsc0(1,iti) @@@ -4336,24 -4298,11 +4342,24 @@@ c time12=1.0d etheta=0.0D0 c write (*,'(a,i2)') 'EBEND ICG=',icg do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if (itype(i-1).eq.ntyp1) cycle 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) - if (i.gt.3 .and. itype(i-2).ne.21) then + 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.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@@ -4366,7 -4315,7 +4372,7 @@@ y(1)=0.0D0 y(2)=0.0D0 endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@@ -4386,27 -4335,15 +4392,27 @@@ C dependent on the adjacent virtual-bon 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) @@@ -4574,27 -4511,24 +4580,27 @@@ logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end - if (itype(i-1).eq.21) cycle + if (itype(i-1).eq.ntyp1) cycle + if (iabs(itype(i+1)).eq.20) iblock=2 + if (iabs(itype(i+1)).ne.20) iblock=1 dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) + ityp2=ithetyp((itype(i-1))) do k=1,nntheterm coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-2).ne.21) then + if (i.gt.3 .and. itype(i-2).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 #else phii=phi(i) #endif - ityp1=ithetyp(itype(i-2)) + ityp1=ithetyp((itype(i-2))) +C propagation of chirality for glycine type do k=1,nsingle cosph1(k)=dcos(k*phii) sinph1(k)=dsin(k*phii) @@@ -4607,7 -4541,7 +4613,7 @@@ sinph1(k)=0.0d0 enddo endif - if (i.lt.nres .and. itype(i).ne.21) then + if (i.lt.nres .and. itype(i).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@@ -4615,7 -4549,7 +4621,7 @@@ #else phii1=phi(i+1) #endif - ityp3=ithetyp(itype(i)) + ityp3=ithetyp((itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@@ -4628,7 -4562,7 +4634,7 @@@ sinph2(k)=0.0d0 enddo endif - ethetai=aa0thet(ityp1,ityp2,ityp3) + ethetai=aa0thet(ityp1,ityp2,ityp3,iblock) do k=1,ndouble do l=1,k-1 ccl=cosph1(l)*cosph2(k-l) @@@ -4650,12 -4584,11 +4656,12 @@@ enddo endif do k=1,ntheterm - ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k) - dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3) + ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k) + dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock) & *coskt(k) if (lprn) - & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3), + & write (iout,*) "k",k," + & aathet",aathet(k,ityp1,ityp2,ityp3,iblock), & " ethetai",ethetai enddo if (lprn) then @@@ -4674,24 -4607,24 +4680,24 @@@ endif do m=1,ntheterm2 do k=1,nsingle - aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k) - & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k) - & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k) - & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k) + aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k) + & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k) + & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k) + & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*aux*coskt(m) dephii=dephii+k*sinkt(m)*( - & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)- - & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)) + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)- + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)) dephii1=dephii1+k*sinkt(m)*( - & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)- - & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k)) + & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)- + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)) if (lprn) & write (iout,*) "m",m," k",k," bbthet", - & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet", - & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet", - & ddthet(k,m,ityp1,ityp2,ityp3)," eethet", - & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet", + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet", + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet", + & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai enddo enddo if (lprn) @@@ -4699,29 -4632,28 +4705,29 @@@ do m=1,ntheterm3 do k=2,ndouble do l=1,k-1 - aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l) + aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*coskt(m)*aux dephii=dephii+l*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)- - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)- + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) dephii1=dephii1+(k-l)*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)- - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)- + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) if (lprn) then write (iout,*) "m",m," k",k," l",l," ffthet", - & ffthet(l,k,m,ityp1,ityp2,ityp3), - & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet", - & ggthet(l,k,m,ityp1,ityp2,ityp3), - & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet", + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock), + & " ethetai",ethetai write (iout,*) cosph1ph2(l,k)*sinkt(m), & cosph1ph2(k,l)*sinkt(m), & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m) @@@ -4730,12 -4662,9 +4736,12 @@@ enddo enddo 10 continue - if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') +c lprn1=.true. + if (lprn1) + & write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') & i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai +c lprn1=.false. etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 @@@ -4770,9 -4699,9 +4776,9 @@@ C ALPHA and OMEGA c write (iout,'(a)') 'ESC' do i=loc_start,loc_end it=itype(i) - if (it.eq.21) cycle + if (it.eq.ntyp1) 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 @@@ -4929,11 -4858,11 +4935,11 @@@ C Compute the contribution to SC energ 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 @@@ -5015,7 -4944,7 +5021,7 @@@ C Compute the contribution to SC energ 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 @@@ -5069,7 -4998,7 +5075,7 @@@ delta=0.02d0*pi escloc=0.0D0 do i=loc_start,loc_end - if (itype(i).eq.21) cycle + if (itype(i).eq.ntyp1) cycle costtab(i+1) =dcos(theta(i+1)) sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1)) cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1))) @@@ -5078,7 -5007,7 +5084,7 @@@ cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) - it=itype(i) + it=iabs(itype(i)) if (it.eq.10) goto 1 c C Compute the axes of tghe local cartesian coordinates system; store in @@@ -5096,7 -5025,7 +5102,7 @@@ C & dc_norm(3,i+nres y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo do j = 1,3 - z_prime(j) = -uz(j,i-1) + z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@@ -5128,7 -5057,7 +5134,7 @@@ C Compute the energy of the ith side cbain C c write (2,*) "xx",xx," yy",yy," zz",zz - it=itype(i) + it=iabs(itype(i)) do j = 1,65 x(j) = sc_parmin(j,it) enddo @@@ -5136,7 -5065,7 +5142,7 @@@ Cc diagnostics - remove later xx1 = dcos(alph(2)) yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsin(alph(2))*dsin(omeg(2)) + zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2)) write(2,'(3f8.1,3f9.3,1x,3f9.3)') & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, & xx1,yy1,zz1 @@@ -5178,9 -5107,7 +5184,9 @@@ c & sumene4 c & dscp1,dscp2,sumene c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1)) escloc = escloc + sumene -c write (2,*) "i",i," escloc",sumene,escloc +c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i) +c & ,zz,xx,yy +c#define DEBUG #ifdef DEBUG C C This section to check the numerical derivatives of the energy of ith side @@@ -5224,7 -5151,6 +5230,7 @@@ C End of diagnostics section C C Compute the gradient of esc C +c zz=zz*dsign(1.0,dfloat(itype(i))) pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2 pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2 pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2 @@@ -5249,7 -5175,7 +5255,7 @@@ & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6) & +(pom1+pom2)*pom_dx #ifdef DEBUG - write(2,*), "de_dxx = ", de_dxx,de_dxx_num + write(2,*), "de_dxx = ", de_dxx,de_dxx_num,itype(i) #endif C sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz @@@ -5264,7 -5190,7 +5270,7 @@@ & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6) & +(pom1-pom2)*pom_dy #ifdef DEBUG - write(2,*), "de_dyy = ", de_dyy,de_dyy_num + write(2,*), "de_dyy = ", de_dyy,de_dyy_num,itype(i) #endif C de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy @@@ -5276,16 -5202,15 +5282,16 @@@ & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6) & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6) #ifdef DEBUG - write(2,*), "de_dzz = ", de_dzz,de_dzz_num + write(2,*), "de_dzz = ", de_dzz,de_dzz_num,itype(i) #endif C de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6) & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6) & +pom1*pom_dt1+pom2*pom_dt2 #ifdef DEBUG - write(2,*), "de_dt = ", de_dt,de_dt_num + write(2,*), "de_dt = ", de_dt,de_dt_num,itype(i) #endif +c#undef DEBUG c C cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres)) @@@ -5310,16 -5235,13 +5316,16 @@@ c & (dC_norm(j,i-1),j=1,3)," vbld dZZ_Ci1(k)=0.0d0 dZZ_Ci(k)=0.0d0 do j=1,3 - dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres) - dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres) + dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) + dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) enddo dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres)) - dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres)) + dZZ_XYZ(k)=vbld_inv(i+nres)* + & (z_prime(k)-zz*dC_norm(k,i+nres)) c dt_dCi(k) = -dt_dCi(k)/sinttab(i+1) dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1) @@@ -5504,8 -5426,8 +5510,8 @@@ c lprn=.true etors=0.0D0 do i=iphi_start,iphi_end etors_ii=0.0D0 - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle + if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) @@@ -5601,22 -5523,17 +5607,22 @@@ C Set lprn=.true. for debuggin c lprn=.true. etors=0.0D0 do i=iphi_start,iphi_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21) cycle - etors_ii=0.0D0 + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1) 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 @@@ -5631,7 -5548,7 +5637,7 @@@ C [v2 cos(phi/2)+v3 sin(phi/2) 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) @@@ -5644,14 -5561,13 +5650,14 @@@ 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 @@@ -5701,10 -5617,9 +5707,10 @@@ C Set lprn=.true. for debuggin lprn=.false. c lprn=.true. etors_d=0.0D0 +c write(iout,*) "a tu??" do i=iphid_start,iphid_end - if (itype(i-2).eq.21 .or. itype(i-1).eq.21 - & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle + if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 + & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) itori2=itortyp(itype(i)) @@@ -5712,15 -5627,12 +5718,15 @@@ 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) @@@ -5730,12 -5642,12 +5736,12 @@@ 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) @@@ -5780,53 -5692,29 +5786,53 @@@ c amino-acid residues C Set lprn=.true. for debugging lprn=.false. c lprn=.true. -c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor +c write (iout,*) "EBACK_SC_COR",itau_start,itau_end 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)) +c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1) 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) + 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 gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo +c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp + 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,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6) + & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1, + & (v1sccor(j,intertyp,isccori,isccori1),j=1,6) + & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci + enddo !intertyp enddo + return end c---------------------------------------------------------------------------- @@@ -8040,12 -7928,12 +8046,12 @@@ C o o C C \ /l\ /j\ / C C \ / \ / \ / C - C o| o | | o |o C + C o| o | | o |o C C \ j|/k\| \ |/k\|l C C \ / \ \ / \ C C o o C - C i i C - C C + C i i C + C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l C AL 7/4/01 s1 would occur in the sixth-order moment, @@@ -8216,10 -8104,10 +8222,10 @@@ c-------------------------------------- double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - C C + C C C Parallel Antiparallel C C C - C o o C + C o o C C /l\ / \ /j\ C C / \ / \ / \ C C /| o |o o| o |\ C @@@ -8333,7 -8221,7 +8339,7 @@@ c-------------------------------------- & auxvec1(2),auxmat1(2,2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC - C C + C C C Parallel Antiparallel C C C C o o C @@@ -8341,10 -8229,10 +8347,10 @@@ C /l\ / \ /j C / \ / \ / \ C C /| o |o o| o |\ C C \ j|/k\| \ |/k\|l C - C \ / \ \ / \ C + C \ / \ \ / \ C C o \ o \ C C i i C - C C + C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective diff --combined source/unres/src_MD-M/readrtns_CSA.F index 71e3468,e89d8ce..f538a00 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@@ -295,11 -295,11 +295,11 @@@ cd endi do i=1,nrep iremd_m_total=iremd_m_total+remd_m(i) enddo - write (iout,*) 'Total number of replicas ',iremd_m_total + write (iout,*) 'Total number of replicas ',iremd_m_total + endif endif - endif if(me.eq.king.or..not.out1file) - & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup " + & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup " return end c-------------------------------------------------------------------------- @@@ -345,6 -345,7 +345,7 @@@ rest = index(controlcard,"REST").gt.0 tbf = index(controlcard,"TBF").gt.0 usampl = index(controlcard,"USAMPL").gt.0 + mdpdb = index(controlcard,"MDPDB").gt.0 call reada(controlcard,"T_BATH",t_bath,300.0d0) call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1) @@@ -550,54 -551,54 +551,54 @@@ C Body C C Read weights of the subsequent energy terms. - call card_concat(weightcard) - call reada(weightcard,'WLONG',wlong,1.0D0) - call reada(weightcard,'WSC',wsc,wlong) - call reada(weightcard,'WSCP',wscp,wlong) - call reada(weightcard,'WELEC',welec,1.0D0) - call reada(weightcard,'WVDWPP',wvdwpp,welec) - call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) - call reada(weightcard,'WCORR4',wcorr4,0.0D0) - call reada(weightcard,'WCORR5',wcorr5,0.0D0) - call reada(weightcard,'WCORR6',wcorr6,0.0D0) - call reada(weightcard,'WTURN3',wturn3,1.0D0) - call reada(weightcard,'WTURN4',wturn4,1.0D0) - call reada(weightcard,'WTURN6',wturn6,1.0D0) - call reada(weightcard,'WSCCOR',wsccor,1.0D0) - call reada(weightcard,'WSTRAIN',wstrain,1.0D0) - call reada(weightcard,'WBOND',wbond,1.0D0) - call reada(weightcard,'WTOR',wtor,1.0D0) - call reada(weightcard,'WTORD',wtor_d,1.0D0) - call reada(weightcard,'WANG',wang,1.0D0) - call reada(weightcard,'WSCLOC',wscloc,1.0D0) - call reada(weightcard,'SCAL14',scal14,0.4D0) - call reada(weightcard,'SCALSCP',scalscp,1.0d0) - call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) - call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) - call reada(weightcard,'TEMP0',temp0,300.0d0) - if (index(weightcard,'SOFT').gt.0) ipot=6 + call card_concat(weightcard) + call reada(weightcard,'WLONG',wlong,1.0D0) + call reada(weightcard,'WSC',wsc,wlong) + call reada(weightcard,'WSCP',wscp,wlong) + call reada(weightcard,'WELEC',welec,1.0D0) + call reada(weightcard,'WVDWPP',wvdwpp,welec) + call reada(weightcard,'WEL_LOC',wel_loc,1.0D0) + call reada(weightcard,'WCORR4',wcorr4,0.0D0) + call reada(weightcard,'WCORR5',wcorr5,0.0D0) + call reada(weightcard,'WCORR6',wcorr6,0.0D0) + call reada(weightcard,'WTURN3',wturn3,1.0D0) + call reada(weightcard,'WTURN4',wturn4,1.0D0) + call reada(weightcard,'WTURN6',wturn6,1.0D0) + call reada(weightcard,'WSCCOR',wsccor,1.0D0) + call reada(weightcard,'WSTRAIN',wstrain,1.0D0) + call reada(weightcard,'WBOND',wbond,1.0D0) + call reada(weightcard,'WTOR',wtor,1.0D0) + call reada(weightcard,'WTORD',wtor_d,1.0D0) + call reada(weightcard,'WANG',wang,1.0D0) + call reada(weightcard,'WSCLOC',wscloc,1.0D0) + call reada(weightcard,'SCAL14',scal14,0.4D0) + call reada(weightcard,'SCALSCP',scalscp,1.0d0) + call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0) + call reada(weightcard,'DELT_CORR',delt_corr,0.5d0) + call reada(weightcard,'TEMP0',temp0,300.0d0) + if (index(weightcard,'SOFT').gt.0) ipot=6 C 12/1/95 Added weight for the multi-body term WCORR - call reada(weightcard,'WCORRH',wcorr,1.0D0) - if (wcorr4.gt.0.0d0) wcorr=wcorr4 - weights(1)=wsc - weights(2)=wscp - weights(3)=welec - weights(4)=wcorr - weights(5)=wcorr5 - weights(6)=wcorr6 - weights(7)=wel_loc - weights(8)=wturn3 - weights(9)=wturn4 - weights(10)=wturn6 - weights(11)=wang - weights(12)=wscloc - weights(13)=wtor - weights(14)=wtor_d - weights(15)=wstrain - weights(16)=wvdwpp - weights(17)=wbond - weights(18)=scal14 - weights(21)=wsccor + call reada(weightcard,'WCORRH',wcorr,1.0D0) + if (wcorr4.gt.0.0d0) wcorr=wcorr4 + weights(1)=wsc + weights(2)=wscp + weights(3)=welec + weights(4)=wcorr + weights(5)=wcorr5 + weights(6)=wcorr6 + weights(7)=wel_loc + weights(8)=wturn3 + weights(9)=wturn4 + weights(10)=wturn6 + weights(11)=wang + weights(12)=wscloc + weights(13)=wtor + weights(14)=wtor_d + weights(15)=wstrain + weights(16)=wvdwpp + weights(17)=wbond + weights(18)=scal14 + weights(21)=wsccor if(me.eq.king.or..not.out1file) & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor, & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3, @@@ -638,7 -639,7 +639,7 @@@ & 'General scaling factor of SC-p interactions:',scalscp endif r0_corr=cutoff_corr-delt_corr - do i=1,20 + do i=1,ntyp aad(i,1)=scalscp*aad(i,1) aad(i,2)=scalscp*aad(i,2) bad(i,1)=scalscp*bad(i,1) @@@ -741,7 -742,7 +742,7 @@@ c print *,'Finished reading pdb maxsi=1000 do i=2,nres-1 iti=itype(i) - if (iti.ne.10 .and. itype(i).ne.21) then + if (iti.ne.10 .and. itype(i).ne.ntyp1) then nsi=0 fail=.true. do while (fail.and.nsi.le.maxsi) @@@ -773,8 -774,8 +774,8 @@@ C Assign initial virtual bond length 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 @@@ -783,15 -784,15 +784,15 @@@ c print *,nre c print '(20i4)',(itype(i),i=1,nres) do i=1,nres #ifdef PROCOR - if (itype(i).eq.21 .or. itype(i+1).eq.21) then + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then #else - if (itype(i).eq.21) then + if (itype(i).eq.ntyp1) then #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 @@@ -848,8 -849,8 +849,8 @@@ C 8/13/98 Set limits to generating the #endif nct=nres cd print *,'NNT=',NNT,' NCT=',NCT - if (itype(1).eq.21) nnt=2 - if (itype(nres).eq.21) nct=nct-1 + if (itype(1).eq.ntyp1) nnt=2 + if (itype(nres).eq.ntyp1) nct=nct-1 if (pdbref) then if(me.eq.king.or..not.out1file) & write (iout,'(a,i3)') 'nsup=',nsup @@@ -966,7 -967,7 +967,7 @@@ C initial geometry enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc(j,i+nres)=c(j,i+nres)-c(j,i) dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres) @@@ -998,7 -999,6 +999,7 @@@ 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) @@@ -1088,8 -1088,7 +1089,7 @@@ C Generate distance constraints, if th i2=jhpb(i)-nres it1=itype(i1) it2=itype(i2) - if (me.eq.king.or..not.out1file) - & write (iout,'(2a,i3,3a,i3,a,3f10.3)') + write (iout,'(2a,i3,3a,i3,a,3f10.3)') & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i), & ebr,forcon(i) enddo @@@ -1165,7 -1164,7 +1165,7 @@@ C Read information about disulfide brid include 'COMMON.SETUP' C Read bridging residues. read (inp,*) ns,(iss(i),i=1,ns) - c print *,'ns=',ns + print *,'ns=',ns if(me.eq.king.or..not.out1file) & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns) C Check whether the specified bridging residues are cystines. @@@ -1257,7 -1256,7 +1257,7 @@@ enddo enddo do i=nnt,nct - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then do j=1,3 dc(j,i+nres)=c(j,i+nres)-c(j,i) dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres) @@@ -1337,7 -1336,7 +1337,7 @@@ C Set up variable list nvar=ntheta+nphi nside=0 do i=2,nres-1 - if (itype(i).ne.10 .and. itype(i).ne.21) then + if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then nside=nside+1 ialph(i,1)=nvar+nside ialph(nside,2)=i @@@ -1961,22 -1960,12 +1961,22 @@@ C Get parameter filenames and open the open (itordp,file=tordname,status='old',readonly) call getenv_loc('SCCORPAR',sccorname) open (isccor,file=sccorname,status='old',readonly) +#ifndef CRYST_THETA + call getenv_loc('THETPARPDB',thetname_pdb) + print *,"thetname_pdb ",thetname_pdb + open (ithep_pdb,file=thetname_pdb,status='old',action='read') + print *,ithep_pdb," opened" +#endif call getenv_loc('FOURIER',fouriername) open (ifourier,file=fouriername,status='old',readonly) call getenv_loc('ELEPAR',elename) open (ielep,file=elename,status='old',readonly) call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old',readonly) +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') +#endif #endif #ifndef OLDSCP C @@@ -2138,8 -2127,6 +2138,8 @@@ C Write file name & thetname(:ilen(thetname)) write (iout,*) "Rotamer parameter file : ", & rotname(:ilen(rotname)) + write (iout,*) "Thetpdb parameter file : ", + & thetname_pdb(:ilen(thetname_pdb)) write (iout,*) "Threading database : ", & patname(:ilen(patname)) if (lentmp.ne.0) @@@ -2281,11 -2268,11 +2281,11 @@@ c write (iout,*) i,ifrag_(1,i),i c write (iout,*) "j",j," k",k ddjk=dist(j,k) if (constr_dist.eq.1) then - nhpb=nhpb+1 - ihpb(nhpb)=j - jhpb(nhpb)=k + nhpb=nhpb+1 + ihpb(nhpb)=j + jhpb(nhpb)=k dhpb(nhpb)=ddjk - forcon(nhpb)=wfrag_(i) + forcon(nhpb)=wfrag_(i) else if (constr_dist.eq.2) then if (ddjk.le.dist_cut) then nhpb=nhpb+1 @@@ -2463,7 -2450,7 +2463,7 @@@ #endif if (OKRandom) then c r1 = prng_next(me) - r1=ran_number(0.0D0,1.0D0) + r1=ran_number(0.0D0,1.0D0) if(me.eq.king) & write (iout,*) 'ran_num',r1 if (r1.lt.0.0d0) OKRandom=.false. diff --combined source/unres/src_MD/CMakeLists.txt index 1c4a879,ea7776c..0cec201 --- a/source/unres/src_MD/CMakeLists.txt +++ b/source/unres/src_MD/CMakeLists.txt @@@ -59,6 -59,7 +59,7 @@@ set(UNRES_MD_SRC parmread.F pinorm.f printmat.f + prng_32.F q_measure.F randgens.f rattle.F @@@ -81,19 -82,6 +82,6 @@@ ssMD.F ) - if(Fortran_COMPILER_NAME STREQUAL "ifort") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) - elseif(Fortran_COMPILER_NAME STREQUAL "mpif90") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) - elseif(Fortran_COMPILER_NAME STREQUAL "f95") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) - elseif(Fortran_COMPILER_NAME STREQUAL "gfortran") - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng.f ) - else() - set(UNRES_MD_SRC0 ${UNRES_MD_SRC0} prng_32.F ) - endif (Fortran_COMPILER_NAME STREQUAL "ifort") - - set(UNRES_MD_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F @@@ -124,6 -112,7 +112,7 @@@ set(UNRES_MD_PP_SR MP.F MREMD.F parmread.F + prng_32.F q_measure1.F q_measure3.F q_measure.F @@@ -141,11 -130,6 +130,6 @@@ proc_proc.c ) - - if(NOT Fortran_COMPILER_NAME STREQUAL "ifort") - set(UNRES_MD_PP_SRC ${UNRES_MD_PP_SRC} prng_32.F) - endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort") - #================================================ # Set comipiler flags for different sourcefiles #================================================ @@@ -161,11 -145,6 +145,11 @@@ elseif (Fortran_COMPILER_NAME STREQUAL set(FFLAGS2 "-std=legacy -I. ") #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" ) set(FFLAGS3 "-std=legacy -I. " ) +elseif (Fortran_COMPILER_NAME STREQUAL "g77") + set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " ) + set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " ) + set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ") + set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") @@@ -187,14 -166,14 +171,14 @@@ set_property(SOURCE ${UNRES_MD_SRC3} PR #========================================= if(UNRES_MD_FF STREQUAL "GAB" ) # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) #========================================= # Settings for E0LL2Y force field #========================================= elseif(UNRES_MD_FF STREQUAL "E0LL2Y") # set preprocesor flags - set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" ) + set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" ) endif(UNRES_MD_FF STREQUAL "GAB") #========================================= @@@ -217,12 -196,6 +201,12 @@@ elseif (Fortran_COMPILER_NAME STREQUAL elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +elseif (Fortran_COMPILER_NAME STREQUAL "g77") + # Add old gfortran flags + set(CPPFLAGS "${CPPFLAGS} -DG77") +else(Fortran_COMPILER_NAME STREQUAL "ifort") + # Default preprocessor flag + set(CPPFLAGS "${CPPFLAGS} -DPGI") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= @@@ -233,6 -206,13 +217,13 @@@ if (UNRES_WITH_MPI endif(UNRES_WITH_MPI) #========================================= + # Add 64-bit specific preprocessor flags + #========================================= + if (architektura STREQUAL "64") + set(CPPFLAGS "${CPPFLAGS} -DAMD64") + endif (architektura STREQUAL "64") + + #========================================= # Apply preprocesor flags to *.F files #========================================= set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} ) @@@ -243,10 -223,10 +234,10 @@@ #======================================== if(UNRES_WITH_MPI) # binary with mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") + set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe") else(UNRES_WITH_MPI) # binary without mpi - set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") + set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe") endif(UNRES_WITH_MPI) #========================================= @@@ -292,7 -272,7 +283,7 @@@ set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UN #========================================= add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} ) set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN}) - #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) + set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) @@@ -308,10 -288,9 +299,9 @@@ endif(UNRES_WITH_MPI target_link_libraries( UNRES_BIN-MD xdrf ) #========================================= - # INSTALL + # Install Path #========================================= - - install(TARGETS UNRES_BIN-MD RUNTIME DESTINATION unrespack/bin) + install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}) #========================================= # TESTS @@@ -337,23 -316,16 +327,23 @@@ #========================================= # test_single_ala.sh #========================================= +# +# Set parmaeters depending on force field +if(UNRES_MD_FF STREQUAL "GAB") + set(UNRES_BONDPAR "bond.parm") +elseif(UNRES_MD_FF STREQUAL "E0LL2Y") + set(UNRES_BONDPAR "bond_AM1.parm") +endif(UNRES_MD_FF STREQUAL "GAB") FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh "#!/bin/sh export POT=GB export PREFIX=ala10 #----------------------------------------------------------------------------- - UNRES_BIN=./${UNRES_BIN} + UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond.parm +export BONDPAR=$DD/${UNRES_BONDPAR} export THETPAR=$DD/thetaml.5parm export ROTPAR=$DD/scgauss.parm export TORPAR=$DD/torsion_631Gdp.parm diff --combined source/unres/src_MD/COMMON.SCCOR index 154de36,8de6d3c..7952bd1 --- a/source/unres/src_MD/COMMON.SCCOR +++ b/source/unres/src_MD/COMMON.SCCOR @@@ -2,17 -2,16 +2,17 @@@ cc Parameters of the SCCOR ter double precision v1sccor,v2sccor,vlor1sccor, & vlor2sccor,vlor3sccor,gloc_sc, & dcostau,dsintau,dtauangle,dcosomicron, - & domicron + & domicron,v0sccor integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor - common/sccor/v1sccor(maxterm_sccor,3,20,20), - & v2sccor(maxterm_sccor,3,20,20), + 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), + & nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp), + & nsccortyp, + & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp), & vlor1sccor(maxterm_sccor,20,20), & vlor2sccor(maxterm_sccor,20,20), & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10), - & v0sccor(ntyp,ntyp), & 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),isccortyp(ntyp),nsccortyp, - & nlor_sccor(ntyp,ntyp) + & domicron(3,3,3,maxres2) diff --combined source/unres/src_MD/energy_p_new_barrier.F index bf547f4,4f753e4..2e0ac37 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@@ -1449,7 -1449,7 +1449,7 @@@ 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) @@@ -4569,18 -4569,6 +4569,18 @@@ c write (*,'(a,i2)') 'EBEND ICG=',i 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) then #ifdef OSF phii=phi(i) @@@ -4614,27 -4602,15 +4614,27 @@@ C dependent on the adjacent virtual-bon 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) + 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) @@@ -4832,9 -4808,6 +4832,9 @@@ enddo endif if (i.lt.nres) then + + if (iabs(itype(i+1)).eq.20) iblock=2 + if (iabs(itype(i+1)).ne.20) iblock=1 #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@@ -4855,7 -4828,7 +4855,7 @@@ sinph2(k)=0.0d0 enddo endif - ethetai=aa0thet(ityp1,ityp2,ityp3) + ethetai=aa0thet(ityp1,ityp2,ityp3,iblock) do k=1,ndouble do l=1,k-1 ccl=cosph1(l)*cosph2(k-l) @@@ -4877,12 -4850,11 +4877,12 @@@ enddo endif do k=1,ntheterm - ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k) - dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3) + ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k) + dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock) & *coskt(k) if (lprn) - & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3), + & write (iout,*) "k",k, + & "aathet",aathet(k,ityp1,ityp2,ityp3,iblock), & " ethetai",ethetai enddo if (lprn) then @@@ -4901,24 -4873,24 +4901,24 @@@ endif do m=1,ntheterm2 do k=1,nsingle - aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k) - & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k) - & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k) - & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k) + aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k) + & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k) + & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k) + & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*aux*coskt(m) dephii=dephii+k*sinkt(m)*( - & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)- - & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)) + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)- + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)) dephii1=dephii1+k*sinkt(m)*( - & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)- - & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k)) + & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)- + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)) if (lprn) & write (iout,*) "m",m," k",k," bbthet", - & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet", - & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet", - & ddthet(k,m,ityp1,ityp2,ityp3)," eethet", - & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet", + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet", + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet", + & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai enddo enddo if (lprn) @@@ -4926,33 -4898,28 +4926,33 @@@ do m=1,ntheterm3 do k=2,ndouble do l=1,k-1 - aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l) + aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l) + ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*coskt(m)*aux dephii=dephii+l*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)- - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)- + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) + dephii1=dephii1+(k-l)*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)- - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + &-ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)- + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) + if (lprn) then write (iout,*) "m",m," k",k," l",l," ffthet", - & ffthet(l,k,m,ityp1,ityp2,ityp3), - & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet", - & ggthet(l,k,m,ityp1,ityp2,ityp3), - & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet", + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock), + & " ethetai",ethetai + write (iout,*) cosph1ph2(l,k)*sinkt(m), & cosph1ph2(k,l)*sinkt(m), & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m) @@@ -4961,9 -4928,11 +4961,11 @@@ enddo enddo 10 continue - if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') - & i,theta(i)*rad2deg,phii*rad2deg, + c lprn1=.true. + if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') + & 'ebe', i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai + c lprn1=.false. etheta=etheta+ethetai if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 @@@ -5304,7 -5273,7 +5306,7 @@@ cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) - it=itype(i) + it=iabs(itype(i)) if (it.eq.10) goto 1 c C Compute the axes of tghe local cartesian coordinates system; store in @@@ -5322,7 -5291,7 +5324,7 @@@ C & dc_norm(3,i+nres y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo do j = 1,3 - z_prime(j) = -uz(j,i-1) + z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@@ -5354,7 -5323,7 +5356,7 @@@ C Compute the energy of the ith side cbain C c write (2,*) "xx",xx," yy",yy," zz",zz - it=itype(i) + it=iabs(itype(i)) do j = 1,65 x(j) = sc_parmin(j,it) enddo @@@ -5362,7 -5331,7 +5364,7 @@@ Cc diagnostics - remove later xx1 = dcos(alph(2)) yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsin(alph(2))*dsin(omeg(2)) + zz1 = -dsign(1.0, dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2)) write(2,'(3f8.1,3f9.3,1x,3f9.3)') & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, & xx1,yy1,zz1 @@@ -5532,10 -5501,8 +5534,10 @@@ c & (dC_norm(j,i-1),j=1,3)," vbld dZZ_Ci1(k)=0.0d0 dZZ_Ci(k)=0.0d0 do j=1,3 - dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres) - dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres) + dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) + dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) enddo dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) @@@ -5821,8 -5788,6 +5823,8 @@@ c lprn=.true etors=0.0D0 do i=iphi_start,iphi_end etors_ii=0.0D0 +c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 +c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) phii=phi(i) @@@ -5916,8 -5881,6 +5918,8 @@@ C Set lprn=.true. for debuggin c lprn=.true. etors_d=0.0D0 do i=iphid_start,iphid_end +c if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 +c & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) itori2=itortyp(itype(i)) @@@ -5990,11 -5953,10 +5992,11 @@@ c amino-acid residues C Set lprn=.true. for debugging lprn=.false. c lprn=.true. -c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor +c write (iout,*) "EBACK_SC_COR",itau_start,itau_end esccor=0.0D0 do i=itau_start,itau_end esccor_ii=0.0D0 + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle isccori=isccortyp(itype(i-2)) isccori1=isccortyp(itype(i-1)) phii=phi(i) @@@ -6013,16 -5975,14 +6015,16 @@@ c 2 = Ca...Ca...Ca...S c 3 = SC...Ca...Ca...SCi gloci=0.0D0 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. - & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. - & (itype(i-1).eq.21))) + & (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.21))) + & .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.21)))) cycle - if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle - if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) + & (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) @@@ -6037,9 -5997,9 +6039,9 @@@ c write (iout,*) "WTF",intertyp, c &gloc_sc(intertyp,i-3,icg) 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,intertyp,itori,itori1),j=1,6) - & ,(v2sccor(j,intertyp,itori,itori1),j=1,6) + & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1, + & (v1sccor(j,intertyp,isccori,isccori1),j=1,6) + & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci enddo !intertyp enddo diff --combined source/unres/src_MIN/CMakeLists.txt index dcc86b1,ed0bb6e..5d8442f --- a/source/unres/src_MIN/CMakeLists.txt +++ b/source/unres/src_MIN/CMakeLists.txt @@@ -33,7 -33,6 +33,7 @@@ set(UNRES_MIN_SRC printmat.f randgens.f readrtns_min.F + refsys.f rescode.f refsys.f rmdd.f @@@ -209,47 -208,17 +209,17 @@@ set(UNRES_MIN_SRCS ${UNRES_MIN_SRC0} ${ #========================================= # Build the binary #========================================= - add_executable(UNRES_BIN-MIN ${UNRES_MIN_SRCS} ) - set_target_properties(UNRES_BIN-MIN PROPERTIES OUTPUT_NAME ${UNRES_BIN}) + add_executable(UNRES_MIN_BIN ${UNRES_MIN_SRCS} ) + set_target_properties(UNRES_MIN_BIN PROPERTIES OUTPUT_NAME ${UNRES_BIN}) if (Fortran_COMPILER_NAME STREQUAL "ifort") - target_link_libraries (UNRES_BIN-MIN ${CMAKE_THREAD_LIBS_INIT}) + target_link_libraries (UNRES_MIN_BIN ${CMAKE_THREAD_LIBS_INIT}) endif (Fortran_COMPILER_NAME STREQUAL "ifort") + set_property(TARGET UNRES_MIN_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) - #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) #========================================= - # INSTALL + # Install Path #========================================= + install(TARGETS UNRES_MIN_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) - install(TARGETS UNRES_BIN-MIN RUNTIME DESTINATION unrespack/bin) - - #========================================= - # TESTS - #========================================= - - #-- Copy all the data files from the test directory into the source directory - #SET(UNRES_TEST_FILES - # ala10.inp - # ) - - #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) - # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}") - # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}") - # ADD_CUSTOM_COMMAND ( - # TARGET ${UNRES_BIN} - # POST_BUILD - # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest} - # ) - #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES}) - - #========================================= - # Generate data test files - #========================================= - - #if(NOT UNRES_WITH_MPI) - - # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh ) - - #endif(NOT UNRES_WITH_MPI) - diff --combined source/wham/src-M/CMakeLists.txt index d5bd2c4,afa0f19..312fb87 --- a/source/wham/src-M/CMakeLists.txt +++ b/source/wham/src-M/CMakeLists.txt @@@ -96,9 -96,11 +96,11 @@@ set(UNRES_WHAM_M_PP_SR # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) + set(FFLAGS0 "-g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") - set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres -I${MPIF_INCLUDE_DIRECTORIES}" ) + set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) + else () + set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") @@@ -118,7 -120,6 +120,7 @@@ if(UNRES_MD_FF STREQUAL "GAB" # set preprocesor flags set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" ) + #========================================= # Settings for E0LL2Y force field #========================================= @@@ -152,9 -153,6 +154,9 @@@ elseif (Fortran_COMPILER_NAME STREQUAL elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +else (Fortran_COMPILER_NAME STREQUAL "ifort") + # Default preprocessor flags + set(CPPFLAGS "${CPPFLAGS} -DPGI") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= @@@ -178,7 -176,7 +180,7 @@@ set_property(SOURCE ${UNRES_WHAM_M_PP_S #======================================== # Setting binary name #======================================== - set(UNRES_WHAM_M_BIN "wham_${Fortran_COMPILER_NAME}.exe") + set(UNRES_WHAM_M_BIN "wham_M_${Fortran_COMPILER_NAME}.exe") #========================================= # cinfo.f workaround for CMake @@@ -222,8 -220,7 +224,7 @@@ set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SR #========================================= add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} ) set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN}) - - #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) + set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= @@@ -234,6 -231,13 +235,13 @@@ target_link_libraries( UNRES_WHAM_M_BI # link libxdrf.a target_link_libraries( UNRES_WHAM_M_BIN xdrf ) + + #========================================= + # Install Path + #========================================= + install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) + + #========================================= # TESTS #========================================= diff --combined source/wham/src/CMakeLists.txt index e1c1c1c,e7f990e..d441588 --- a/source/wham/src/CMakeLists.txt +++ b/source/wham/src/CMakeLists.txt @@@ -94,9 -94,11 +94,11 @@@ set(UNRES_WHAM_PP_SR # Set comipiler flags for different sourcefiles #================================================ if (Fortran_COMPILER_NAME STREQUAL "ifort") - set(FFLAGS0 "-mcmodel=medium -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) + set(FFLAGS0 "-mcmodel=large -g -CB -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) + else () + set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" ) endif (Fortran_COMPILER_NAME STREQUAL "ifort") @@@ -152,9 -154,6 +154,9 @@@ elseif (Fortran_COMPILER_NAME STREQUAL elseif (Fortran_COMPILER_NAME STREQUAL "gfortran") # Add old gfortran flags set(CPPFLAGS "${CPPFLAGS} -DG77") +else (Fortran_COMPILER_NAME STREQUAL "ifort") + # Default preprocessor flags + set(CPPFLAGS "${CPPFLAGS} -DPGI") endif (Fortran_COMPILER_NAME STREQUAL "ifort") #========================================= @@@ -222,8 -221,7 +224,7 @@@ set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} #========================================= add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} ) set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN}) - - #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD ) + set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB}) #========================================= @@@ -235,6 -233,12 +236,12 @@@ target_link_libraries( UNRES_WHAM_BIN $ target_link_libraries( UNRES_WHAM_BIN xdrf ) #========================================= + # Install Path + #========================================= + install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}) + + + #========================================= # TESTS #========================================= diff --combined source/wham/src/energy_p_new.F index a53e6e9,13fe796..7244671 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@@ -229,7 -229,7 +229,7 @@@ & +wturn3*fact(2)*gel_loc_turn3(i) & +wturn6*fact(5)*gel_loc_turn6(i) & +wel_loc*fact(2)*gel_loc_loc(i) - & +wsccor*fact(1)*gsccor_loc(i) +c & +wsccor*fact(1)*gsccor_loc(i) enddo endif return @@@ -369,9 -369,8 +369,9 @@@ cd print *,'Entering ELJ nnt=',nnt, evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + if (itypi.eq.ntyp1) cycle + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@@ -384,8 -383,7 +384,8 @@@ 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.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@@ -542,9 -540,8 +542,9 @@@ c print *,'Entering ELJK nnt=',nnt, evdw=0.0D0 evdw_t=0.0d0 do i=iatsc_s,iatsc_e - itypi=itype(i) - itypi1=itype(i+1) + itypi=iabs(itype(i)) + if (itypi.eq.ntyp1) cycle + itypi1=iabs(itype(i+1)) xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) @@@ -553,8 -550,7 +553,8 @@@ 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.ntyp1) cycle xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi zj=c(3,nres+j)-zi @@@ -655,8 -651,8 +655,8 @@@ c els c endif 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) @@@ -670,7 -666,7 +670,7 @@@ 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=vbld_inv(j+nres) chi1=chi(itypi,itypj) chi2=chi(itypj,itypi) @@@ -792,8 -788,8 +792,8 @@@ c print *,'Entering EGB nnt=',nnt, c if (icall.gt.0) lprn=.true. 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) @@@ -822,7 -818,7 +822,7 @@@ c if (energy_dec) write (i c & 'evdw',i,j,evdwij,' ss' ELSE ind=ind+1 - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) chi1=chi(itypi,itypj) @@@ -954,8 -950,8 +954,8 @@@ c print *,'Entering EGB nnt=',nnt, c if (icall.gt.0) lprn=.true. 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) @@@ -969,7 -965,7 +969,7 @@@ 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=vbld_inv(j+nres) sig0ij=sigma(itypi,itypj) r0ij=r0(itypi,itypj) @@@ -2808,7 -2804,7 +2808,7 @@@ c & " iscp",(iscpstart(i,j),iscpe do iint=1,nscp_gr(i) do j=iscpstart(i,iint),iscpend(i,iint) - 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 @@@ -2922,8 -2918,7 +2922,8 @@@ C 24/11/03 AL: SS bridges handled separ C distance and angle dependent SS bond potential. if (.not.dyn_ss .and. i.le.nss) then C 15/02/13 CC dynamic SSbond - additional check - 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 endif @@@ -3024,7 -3019,7 +3024,7 @@@ 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) @@@ -3032,7 -3027,7 +3032,7 @@@ dyi=dc_norm(2,nres+i) dzi=dc_norm(3,nres+i) dsci_inv=dsc_inv(itypi) - itypj=itype(j) + itypj=iabs(itype(j)) dscj_inv=dsc_inv(itypj) xj=c(1,nres+j)-xi yj=c(2,nres+j)-yi @@@ -3124,7 -3119,7 +3124,7 @@@ c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included c do i=nnt,nct - iti=itype(i) + iti=iabs(itype(i)) if (iti.ne.10) then nbi=nbondterm(iti) if (nbi.eq.1) then @@@ -3206,18 -3201,6 +3206,18 @@@ c write (iout,*) ithet_start,ithet 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 c if (i.gt.ithet_start .and. c & (itel(i-1).eq.0 .or. itel(i-2).eq.0)) goto 1215 c if (i.gt.3 .and. (i.le.4 .or. itel(i-3).ne.0)) then @@@ -3273,12 -3256,8 +3273,12 @@@ C dependent on the adjacent virtual-bon 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) + 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 c write (iout,*) "thet_pred_mean",thet_pred_mean @@@ -3286,16 -3265,8 +3286,16 @@@ thet_pred_mean=thet_pred_mean*ss+a0thet(it) c write (iout,*) "thet_pred_mean",thet_pred_mean 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) @@@ -3466,13 -3437,11 +3466,13 @@@ etheta=0.0D0 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) do i=ithet_start,ithet_end + if (iabs(itype(i+1)).eq.20) iblock=2 + if (iabs(itype(i+1)).ne.20) iblock=1 dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 theti2=0.5d0*theta(i) - ityp2=ithetyp(itype(i-1)) + ityp2=ithetyp((itype(i-1))) do k=1,nntheterm coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) @@@ -3484,7 -3453,7 +3484,7 @@@ #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) @@@ -3505,7 -3474,7 +3505,7 @@@ #else phii1=phi(i+1) #endif - ityp3=ithetyp(itype(i)) + ityp3=ithetyp((itype(i))) do k=1,nsingle cosph2(k)=dcos(k*phii1) sinph2(k)=dsin(k*phii1) @@@ -3521,7 -3490,7 +3521,7 @@@ c write (iout,*) "i",i," ityp1",itype(i-2),ityp1, c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3 c call flush(iout) - ethetai=aa0thet(ityp1,ityp2,ityp3) + ethetai=aa0thet(ityp1,ityp2,ityp3,iblock) do k=1,ndouble do l=1,k-1 ccl=cosph1(l)*cosph2(k-l) @@@ -3543,12 -3512,11 +3543,12 @@@ enddo endif do k=1,ntheterm - ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3)*sinkt(k) - dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3) + ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k) + dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock) & *coskt(k) if (lprn) - & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3), + & write (iout,*) "k",k," aathet",aathet(k,ityp1,ityp2,ityp3, + & iblock), & " ethetai",ethetai enddo if (lprn) then @@@ -3567,24 -3535,24 +3567,24 @@@ endif do m=1,ntheterm2 do k=1,nsingle - aux=bbthet(k,m,ityp1,ityp2,ityp3)*cosph1(k) - & +ccthet(k,m,ityp1,ityp2,ityp3)*sinph1(k) - & +ddthet(k,m,ityp1,ityp2,ityp3)*cosph2(k) - & +eethet(k,m,ityp1,ityp2,ityp3)*sinph2(k) + aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k) + & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k) + & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k) + & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*aux*coskt(m) dephii=dephii+k*sinkt(m)*( - & ccthet(k,m,ityp1,ityp2,ityp3)*cosph1(k)- - & bbthet(k,m,ityp1,ityp2,ityp3)*sinph1(k)) + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)- + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)) dephii1=dephii1+k*sinkt(m)*( - & eethet(k,m,ityp1,ityp2,ityp3)*cosph2(k)- - & ddthet(k,m,ityp1,ityp2,ityp3)*sinph2(k)) + & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)- + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)) if (lprn) & write (iout,*) "m",m," k",k," bbthet", - & bbthet(k,m,ityp1,ityp2,ityp3)," ccthet", - & ccthet(k,m,ityp1,ityp2,ityp3)," ddthet", - & ddthet(k,m,ityp1,ityp2,ityp3)," eethet", - & eethet(k,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet", + & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet", + & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet", + & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai enddo enddo if (lprn) @@@ -3592,29 -3560,28 +3592,29 @@@ do m=1,ntheterm3 do k=2,ndouble do l=1,k-1 - aux=ffthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l) + aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l) ethetai=ethetai+sinkt(m)*aux dethetai=dethetai+0.5d0*m*coskt(m)*aux dephii=dephii+l*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)- - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)+ - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)- + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+ + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) dephii1=dephii1+(k-l)*sinkt(m)*( - & -ffthet(l,k,m,ityp1,ityp2,ityp3)*sinph1ph2(l,k)+ - & ffthet(k,l,m,ityp1,ityp2,ityp3)*sinph1ph2(k,l)+ - & ggthet(l,k,m,ityp1,ityp2,ityp3)*cosph1ph2(l,k)- - & ggthet(k,l,m,ityp1,ityp2,ityp3)*cosph1ph2(k,l)) + & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+ + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+ + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)- + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)) if (lprn) then write (iout,*) "m",m," k",k," l",l," ffthet", - & ffthet(l,k,m,ityp1,ityp2,ityp3), - & ffthet(k,l,m,ityp1,ityp2,ityp3)," ggthet", - & ggthet(l,k,m,ityp1,ityp2,ityp3), - & ggthet(k,l,m,ityp1,ityp2,ityp3)," ethetai",ethetai + & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet", + & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock), + & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ethetai", + & ethetai write (iout,*) cosph1ph2(l,k)*sinkt(m), & cosph1ph2(k,l)*sinkt(m), & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m) @@@ -3623,10 -3590,13 +3623,13 @@@ enddo enddo 10 continue - if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') - & i,theta(i)*rad2deg,phii*rad2deg, + c lprn1=.true. + if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') + & 'ebe',i,theta(i)*rad2deg,phii*rad2deg, & phii1*rad2deg,ethetai + c lprn1=.false. etheta=etheta+ethetai + if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1 gloc(nphi+i-2,icg)=wang*dethetai @@@ -3661,7 -3631,7 +3664,7 @@@ c write (iout,'(a)') 'ESC do i=loc_start,loc_end it=itype(i) 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 @@@ -3816,7 -3786,7 +3819,7 @@@ C Compute the contribution to SC energ do iii=-1,1 do j=1,nlobit - expfac=dexp(bsc(j,it)-0.5D0*contr(j,iii)+emin) + expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin) cd print *,'j=',j,' expfac=',expfac escloc_i=escloc_i+expfac do k=1,3 @@@ -3897,7 -3867,7 +3900,7 @@@ C Compute the contribution to SC energ 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 @@@ -3960,7 -3930,7 +3963,7 @@@ cosfac=dsqrt(cosfac2) sinfac2=0.5d0/(1.0d0-costtab(i+1)) sinfac=dsqrt(sinfac2) - it=itype(i) + it=iabs(itype(i)) if (it.eq.10) goto 1 c C Compute the axes of tghe local cartesian coordinates system; store in @@@ -3978,7 -3948,7 +3981,7 @@@ C & dc_norm(3,i+nres y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac enddo do j = 1,3 - z_prime(j) = -uz(j,i-1) + z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i))) enddo c write (2,*) "i",i c write (2,*) "x_prime",(x_prime(j),j=1,3) @@@ -4010,7 -3980,7 +4013,7 @@@ C Compute the energy of the ith side cbain C c write (2,*) "xx",xx," yy",yy," zz",zz - it=itype(i) + it=iabs(itype(i)) do j = 1,65 x(j) = sc_parmin(j,it) enddo @@@ -4018,7 -3988,7 +4021,7 @@@ Cc diagnostics - remove later xx1 = dcos(alph(2)) yy1 = dsin(alph(2))*dcos(omeg(2)) - zz1 = -dsin(alph(2))*dsin(omeg(2)) + zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2)) write(2,'(3f8.1,3f9.3,1x,3f9.3)') & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz, & xx1,yy1,zz1 @@@ -4190,11 -4160,8 +4193,11 @@@ c & (dC_norm(j,i-1),j=1,3)," vbld dZZ_Ci1(k)=0.0d0 dZZ_Ci(k)=0.0d0 do j=1,3 - dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)*dC_norm(j,i+nres) - dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)*dC_norm(j,i+nres) + dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) + dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1) + & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres) + enddo dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres)) @@@ -4430,19 -4397,14 +4433,19 @@@ c lprn=.true etors=0.0D0 do i=iphi_start,iphi_end if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 + 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 @@@ -4455,7 -4417,7 +4458,7 @@@ C [v2 cos(phi/2)+v3 sin(phi/2) 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) @@@ -4466,11 -4428,11 +4469,11 @@@ 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 (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,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) 1215 continue @@@ -4535,20 -4497,12 +4538,20 @@@ 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) +c c do j=1,ntermd_1(itori,itori1,itori2,iblock) +c v1cij=v1c(1,j,itori,itori1,itori2,iblock) +c v1sij=v1s(1,j,itori,itori1,itori2,iblock) +c v2cij=v1c(2,j,itori,itori1,itori2,iblock) +c v2sij=v1s(2,j,itori,itori1,itori2,iblock) + 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) @@@ -4558,12 -4512,12 +4561,12 @@@ 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) @@@ -4614,8 -4568,8 +4617,8 @@@ c write (iout,*) "EBACK_SC_COR",it esccor=0.0D0 do i=itau_start,itau_end esccor_ii=0.0D0 - isccori=isccortyp(itype(i-2)) - isccori1=isccortyp(itype(i-1)) + isccori=isccortyp((itype(i-2))) + isccori1=isccortyp((itype(i-1))) phii=phi(i) cccc Added 9 May 2012 cc Tauangle is torsional engle depending on the value of first digit @@@ -4632,14 -4586,14 +4635,14 @@@ c 2 = Ca...Ca...Ca...S c 3 = SC...Ca...Ca...SCi gloci=0.0D0 if (((intertyp.eq.3).and.((itype(i-2).eq.10).or. - & (itype(i-1).eq.10).or.(itype(i-2).eq.21).or. - & (itype(i-1).eq.21))) + & (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.21))) + & .or.(itype(i-2).eq.ntyp1))) & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or. - & (itype(i-1).eq.21)))) cycle - if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle - if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21)) + & (itype(i-1).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) @@@ -4657,7 -4611,7 +4660,7 @@@ c &gloc_sc(intertyp,i-3,icg & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, & (v1sccor(j,intertyp,itori,itori1),j=1,6) & ,(v2sccor(j,intertyp,itori,itori1),j=1,6) - gsccor_loc(i-3)=gsccor_loc(i-3)+gloci +c gsccor_loc(i-3)=gsccor_loc(i-3)+gloci enddo !intertyp enddo c do i=1,nres @@@ -4770,9 -4724,9 +4773,9 @@@ c-------------------------------------- integer dimen1,dimen2,atom,indx double precision buffer(dimen1,dimen2) double precision zapas - common /contacts_hb/ zapas(3,20,maxres,7), - & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres), - & num_cont_hb(maxres),jcont_hb(20,maxres) + common /contacts_hb/ zapas(3,ntyp,maxres,7), + & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres), + & num_cont_hb(maxres),jcont_hb(ntyp,maxres) num_kont=num_cont_hb(atom) do i=1,num_kont do k=1,7 @@@ -4795,10 -4749,9 +4798,10 @@@ c-------------------------------------- integer dimen1,dimen2,atom,indx double precision buffer(dimen1,dimen2) double precision zapas - common /contacts_hb/ zapas(3,20,maxres,7), - & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres), - & num_cont_hb(maxres),jcont_hb(20,maxres) + common /contacts_hb/ zapas(3,ntyp,maxres,7), + & facont_hb(ntyp,maxres),ees0p(ntyp,maxres), + & ees0m(ntyp,maxres), + & num_cont_hb(maxres),jcont_hb(ntyp,maxres) num_kont=buffer(1,indx+26) num_kont_old=num_cont_hb(atom) num_cont_hb(atom)=num_kont+num_kont_old diff --combined source/xdrfpdb/src/CMakeLists.txt index ac5142d,b4195e5..ba946f4 --- a/source/xdrfpdb/src/CMakeLists.txt +++ b/source/xdrfpdb/src/CMakeLists.txt @@@ -71,31 -71,36 +71,36 @@@ set_property(SOURCE ${UNRES_XDRF_PP_SRC #========================================= -# Build the binaries +# Build the binaries (used by "make") #========================================= add_executable(xdrf2pdb ${UNRES_XDRF_XDRF2PDB_SRC} ) + set_property(TARGET xdrf2pdb PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) target_link_libraries( xdrf2pdb xdrf ) add_executable(xdrf2pdb-m ${UNRES_XDRF_XDRF2PDB-M_SRC} ) + set_property(TARGET xdrf2pdb-m PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) target_link_libraries( xdrf2pdb-m xdrf ) add_executable(xdrf2x ${UNRES_XDRF_XDRF2X_SRC} ) + set_property(TARGET xdrf2x PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) target_link_libraries( xdrf2x xdrf ) add_executable(xdrf2ang ${UNRES_XDRF_XDRF2XANG_SRC} ) + set_property(TARGET xdrf2ang PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin ) target_link_libraries( xdrf2ang xdrf ) #========================================= - # INSTALL (used by "make install") + # Install Path #========================================= - install(TARGETS xdrf2pdb RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2pdb-m RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2x RUNTIME DESTINATION unrespack/bin) - install(TARGETS xdrf2ang RUNTIME DESTINATION unrespack/bin) -install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}) -install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2pdb DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2pdb-m DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2x DESTINATION ${CMAKE_INSTALL_PREFIX}) ++install(TARGETS xdrf2ang DESTINATION ${CMAKE_INSTALL_PREFIX}) + #========================================= - # TESTS (used by "ctest") + # TESTS #=========================================