From: Adam Sieradzan Date: Wed, 18 Mar 2015 13:11:32 +0000 (+0100) Subject: Merge branch 'multichain' into lipid X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=4ca1e88a5f4f23619f7eaa7edcc35d5c4aca9b8c;hp=fbad69b401dd3265da402f76b365aa80f6a99135;p=unres.git Merge branch 'multichain' into lipid Conflicts: source/unres/src_MD-M/energy_p_new_barrier.F source/unres/src_MD-M/unres.F --- diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION index 3f1b981..5515058 100644 --- a/source/unres/src_MD-M/COMMON.TORSION +++ b/source/unres/src_MD-M/COMMON.TORSION @@ -27,7 +27,7 @@ C surface double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde, &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee integer nloctyp - common/fourier/ b1(2,maxres),b2(2,maxres), + common/fourier/ b1(2,maxres),b2(2,maxres),b(13,0:maxtor), & bnew1(3,2,-maxtor:maxtor),bnew2(3,2,-maxtor:maxtor), & cc(2,2,-maxtor:maxtor), & dd(2,2,-maxtor:maxtor),eeold(2,2,-maxtor:maxtor), diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index e6f630d..931f56f 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -2700,12 +2700,26 @@ c write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2) c write(iout,*) 'b1=',b1(1,i-2) c write (iout,*) 'theta=', theta(i-1) enddo +#else + b1(1,i-2)=b(3,iti) + b1(2,i-2)=b(5,iti) + b2(1,i-2)=b(2,iti) + b2(2,i-2)=b(4,iti) + b1tilde(1,i-2)=b1(1,i-2) + b1tilde(2,i-2)=-b1(2,i-2) + b2tilde(1,i-2)=b2(1,i-2) + b2tilde(2,i-2)=-b2(2,i-2) + EE(1,2,i-2)=eeold(1,2,iti) + EE(2,1,i-2)=eeold(2,1,iti) + EE(2,2,i-2)=eeold(2,2,iti) + EE(1,1,i-2)=eeold(1,1,iti) + enddo +#endif #ifdef PARMAT do i=ivec_start+2,ivec_end+2 #else do i=3,nres+1 #endif -#endif if (i .lt. nres+1) then sin1=dsin(phi(i)) cos1=dcos(phi(i)) @@ -5129,6 +5143,7 @@ cgrad enddo ghpbc(k,iii)=ghpbc(k,iii)-ggg(k) enddo endif + endif enddo ehpb=0.5D0*ehpb return diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index 1244d5d..9ba2044 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -31,7 +31,7 @@ C character*1 toronelet(-2:2) /"p","a","G","A","P"/ logical lprint,LaTeX dimension blower(3,3,maxlob) - dimension b(13) +C dimension b(13) character*3 lancuch,ucase C C For printing parameters after they are read set the following in the UNRES @@ -916,7 +916,7 @@ C do i=0,nloctyp-1 read (ifourier,*,end=115,err=115) - read (ifourier,*,end=115,err=115) (b(ii),ii=1,13) + read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13) #ifdef NEWCORR read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3) read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3) @@ -926,7 +926,7 @@ C #endif if (lprint) then write (iout,*) 'Type',i - write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13) + write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13) endif c B1(1,i) = b(3) c B1(2,i) = b(5) @@ -947,64 +947,64 @@ c B2(2,-i) =-b(4) c b2(1,i)=0.0d0 c b2(2,i)=0.0d0 - CC(1,1,i)= b(7) - CC(2,2,i)=-b(7) - CC(2,1,i)= b(9) - CC(1,2,i)= b(9) - CC(1,1,-i)= b(7) - CC(2,2,-i)=-b(7) - CC(2,1,-i)=-b(9) - CC(1,2,-i)=-b(9) + CC(1,1,i)= b(7,i) + CC(2,2,i)=-b(7,i) + CC(2,1,i)= b(9,i) + CC(1,2,i)= b(9,i) + CC(1,1,-i)= b(7,i) + CC(2,2,-i)=-b(7,i) + CC(2,1,-i)=-b(9,i) + CC(1,2,-i)=-b(9,i) c CC(1,1,i)=0.0d0 c CC(2,2,i)=0.0d0 c CC(2,1,i)=0.0d0 c CC(1,2,i)=0.0d0 - Ctilde(1,1,i)=b(7) - Ctilde(1,2,i)=b(9) - Ctilde(2,1,i)=-b(9) - Ctilde(2,2,i)=b(7) - Ctilde(1,1,-i)=b(7) - Ctilde(1,2,-i)=-b(9) - Ctilde(2,1,-i)=b(9) - Ctilde(2,2,-i)=b(7) + Ctilde(1,1,i)=b(7,i) + Ctilde(1,2,i)=b(9,i) + Ctilde(2,1,i)=-b(9,i) + Ctilde(2,2,i)=b(7,i) + Ctilde(1,1,-i)=b(7,i) + Ctilde(1,2,-i)=-b(9,i) + Ctilde(2,1,-i)=b(9,i) + Ctilde(2,2,-i)=b(7,i) c Ctilde(1,1,i)=0.0d0 c Ctilde(1,2,i)=0.0d0 c Ctilde(2,1,i)=0.0d0 c Ctilde(2,2,i)=0.0d0 - DD(1,1,i)= b(6) - DD(2,2,i)=-b(6) - DD(2,1,i)= b(8) - DD(1,2,i)= b(8) - DD(1,1,-i)= b(6) - DD(2,2,-i)=-b(6) - DD(2,1,-i)=-b(8) - DD(1,2,-i)=-b(8) + DD(1,1,i)= b(6,i) + DD(2,2,i)=-b(6,i) + DD(2,1,i)= b(8,i) + DD(1,2,i)= b(8,i) + DD(1,1,-i)= b(6,i) + DD(2,2,-i)=-b(6,i) + DD(2,1,-i)=-b(8,i) + DD(1,2,-i)=-b(8,i) c DD(1,1,i)=0.0d0 c DD(2,2,i)=0.0d0 c DD(2,1,i)=0.0d0 c DD(1,2,i)=0.0d0 - Dtilde(1,1,i)=b(6) - Dtilde(1,2,i)=b(8) - Dtilde(2,1,i)=-b(8) - Dtilde(2,2,i)=b(6) - Dtilde(1,1,-i)=b(6) - Dtilde(1,2,-i)=-b(8) - Dtilde(2,1,-i)=b(8) - Dtilde(2,2,-i)=b(6) + Dtilde(1,1,i)=b(6,i) + Dtilde(1,2,i)=b(8,i) + Dtilde(2,1,i)=-b(8,i) + Dtilde(2,2,i)=b(6,i) + Dtilde(1,1,-i)=b(6,i) + Dtilde(1,2,-i)=-b(8,i) + Dtilde(2,1,-i)=b(8,i) + Dtilde(2,2,-i)=b(6,i) c Dtilde(1,1,i)=0.0d0 c Dtilde(1,2,i)=0.0d0 c Dtilde(2,1,i)=0.0d0 c Dtilde(2,2,i)=0.0d0 - EEold(1,1,i)= b(10)+b(11) - EEold(2,2,i)=-b(10)+b(11) - EEold(2,1,i)= b(12)-b(13) - EEold(1,2,i)= b(12)+b(13) - EEold(1,1,-i)= b(10)+b(11) - EEold(2,2,-i)=-b(10)+b(11) - EEold(2,1,-i)=-b(12)+b(13) - EEold(1,2,-i)=-b(12)-b(13) + EEold(1,1,i)= b(10,i)+b(11,i) + EEold(2,2,i)=-b(10,i)+b(11,i) + EEold(2,1,i)= b(12,i)-b(13,i) + EEold(1,2,i)= b(12,i)+b(13,i) + EEold(1,1,-i)= b(10,i)+b(11,i) + EEold(2,2,-i)=-b(10,i)+b(11,i) + EEold(2,1,-i)=-b(12,i)+b(13,i) + EEold(1,2,-i)=-b(12,i)-b(13,i) write(iout,*) "TU DOCHODZE" c ee(1,1,i)=1.0d0 c ee(2,2,i)=1.0d0 diff --git a/source/unres/src_MD-M/unres.F b/source/unres/src_MD-M/unres.F index 642b361..0aa6efd 100644 --- a/source/unres/src_MD-M/unres.F +++ b/source/unres/src_MD-M/unres.F @@ -196,7 +196,14 @@ c--------------------------------------------------------------------------- double precision energy(0:n_ene) double precision energy_long(0:n_ene),energy_short(0:n_ene) double precision varia(maxvar) - if (indpdb.eq.0) call chainbuild + if (indpdb.eq.0) call chainbuild + time00=MPI_Wtime() + print *,'dc',c(1,1) + if (indpdb.ne.0) then + dc(1,0)=c(1,1) + dc(2,0)=c(2,1) + dc(3,0)=c(3,1) + endif #ifdef MPI time00=MPI_Wtime() #else