X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fparmread.F;h=23fe7df075e21e07edc24b20f6d6efeb35ae8b72;hb=e4035e50115ab9c0e65b0445aed96096a5cb86d5;hp=ae4d7100649e77a67a91f6cbbbd1a447c41b7bbc;hpb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;p=unres.git diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F index ae4d710..23fe7df 100644 --- a/source/unres/src_MD-M/parmread.F +++ b/source/unres/src_MD-M/parmread.F @@ -58,7 +58,7 @@ C Assign virtual-bond length vblinv2=vblinv*vblinv c c Read the virtual-bond parameters, masses, and moments of inertia -c and Stokes' radii of the peptide group and side chains +c and Stokes radii of the peptide group and side chains c #ifdef CRYST_BOND read (ibond,*) vbldp0,vbldpdum,akp,mp,ip,pstok @@ -99,13 +99,30 @@ c & vbldsc0(j,i),aksc(j,i),abond0(j,i) enddo enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif C reading lipid parameters - read(iliptranpar,*) pepliptran + read(iliptranpar,*,end=120,err=120) pepliptran do i=1,ntyp - read(iliptranpar,*) liptranene(i) + read(iliptranpar,*,end=120,err=120) liptranene(i) enddo close(iliptranpar) + if (lprint) then + write (iout,*) "Lipid transfer parameters" + write (iout,'(a5,f10.5)') "pept",pepliptran + do i=1,ntyp + write (iout,'(a5,f10.5)') restyp(i),liptranene(i) + enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif + endif #ifdef CRYST_THETA C C Read the parameters of the probability distribution/energy expression @@ -182,6 +199,7 @@ C write (iout,'(a3,i4,2x,5(1pe14.5))') restyp(i),i,theta0(i), & sig0(i),(gthet(j,i),j=1,3) enddo + call flush(iout) else write (iout,'(a)') & 'Parameters of the virtual-bond valence angles:' @@ -210,6 +228,11 @@ C write (iout,'(a3,1h&,2x,5(f8.3,1h&))') restyp(i),theta0(i), & 100*sig0(i),gthet(1,i)*0.1D0,gthet(2,i),gthet(3,i)*10.0D0 enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif endif #else @@ -395,9 +418,13 @@ C enddo enddo enddo - call flush(iout) +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif - write (2,*) "Start reading THETA_PDB",ithep_pdb + write (iout,*) "Start reading THETA_PDB",ithep_pdb do i=1,ntyp c write (2,*) 'i=',i read (ithep_pdb,*,err=111,end=111) @@ -442,7 +469,7 @@ c write (2,*) 'i=',i gthet(j,i)=gthet(j,-i) enddo enddo - write (2,*) "End reading THETA_PDB" + write (iout,*) "End reading THETA_PDB" close (ithep_pdb) #endif close(ithep) @@ -530,6 +557,11 @@ C BSC is amplitude of Gaussian endif endif enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif #else C @@ -550,7 +582,7 @@ C C Read the parameters of the probability distribution/energy expression C of the side chains. C - write (2,*) "Start reading ROTAM_PDB" + write (iout,*) "Start reading ROTAM_PDB" do i=1,ntyp read (irotam_pdb,'(3x,i3,f8.3)',end=112,err=112) nlob(i),dsc(i) if (i.eq.10) then @@ -589,7 +621,12 @@ C endif enddo close (irotam_pdb) - write (2,*) "End reading ROTAM_PDB" +c write (iout,*) "End reading ROTAM_PDB" +c#ifdef AIX +c call flush_(iout) +c#else +c call flush(iout) +c#endif #endif close(irotam) @@ -617,6 +654,11 @@ C write (iout,'(6x,6f10.5)') (v2(k,i,j),k=1,nterm_old) enddo enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif #else C @@ -659,8 +701,16 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo enddo close (itorp) +c write (iout,*) "End reading torsional parameters" +c#ifdef AIX +c call flush_(iout) +c#else +c call flush(iout) +c#endif if (lprint) then write (iout,'(/a/)') 'Torsional constants:' + do iblock=1,2 + write (iout,*) "IBLOCK",iblock do i=1,ntortyp do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j @@ -676,6 +726,12 @@ c &v2(k,-i,-j,iblock),v2(k,i,j,iblock) enddo enddo enddo + enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif C @@ -773,6 +829,11 @@ C Martix of D parameters for two dimesional fourier series enddo enddo enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif #endif C Read of Side-chain backbone correlation parameters @@ -780,6 +841,12 @@ C Modified 11 May 2012 by Adasko CCC C read (isccor,*,end=119,err=119) nsccortyp +c write (iout,*) "Reading sccor parameters",nsccortyp +c#ifdef AIX +c call flush_(iout) +c#else +c call flush(iout) +c#endif #ifdef SCCORPDB read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp) do i=-ntyp,-1 @@ -882,15 +949,23 @@ cc maxinter is maximum interaction sites v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/ &(1+vlor3sccor(k,i,j)**2) enddo - v0sccor(i,j,iblock)=v0ijsccor + v0sccor(l,i,j)=v0ijsccor enddo enddo enddo close (isccor) #endif +c write (iout,*) "sccor parameters read" +c#ifdef AIX +c call flush_(iout) +c#else +c call flush(iout) +c#endif if (lprint) then - write (iout,'(/a/)') 'Torsional constants:' + write (iout,'(/a/)') 'SC-torsional constants:' + do l=1,maxinter + write (iout,*) "Torsional type",l do i=1,nsccortyp do j=1,nsccortyp write (iout,*) 'ityp',i,' jtyp',j @@ -905,6 +980,12 @@ cc maxinter is maximum interaction sites enddo enddo enddo + enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif C @@ -1047,6 +1128,11 @@ c lprint=.true. write (iout,'(2f10.5)') EEold(j,1,i),EEold(j,2,i) enddo enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif c lprint=.false. @@ -1077,6 +1163,11 @@ c lprint=.true. c lprint=.false. enddo enddo +#ifdef AIX + if (lprint) call flush_(iout) +#else + if (lprint) call flush(iout) +#endif C C Read side-chain interaction parameters. C @@ -1251,6 +1342,11 @@ c augm(i,j)=0.5D0**(2*expon)*aa(i,j) endif enddo enddo +#ifdef AIX + if (lprint) call flush_(iout) +#else + if (lprint) call flush(iout) +#endif #ifdef OLDSCP C C Define the SC-p interaction constants (hard-coded; old style) @@ -1297,6 +1393,11 @@ c lprint=.true. write (iout,'(4f8.3,4e12.4)') eps_scp(i,1),rscp(i,1), & eps_scp(i,2),rscp(i,2),aad(i,1),bad(i,1),aad(i,2),bad(i,2) enddo +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif endif c lprint=.false. #endif @@ -1357,25 +1458,82 @@ C buff_shield=1.0d0 C endif return 111 write (iout,*) "Error reading bending energy parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 112 write (iout,*) "Error reading rotamer energy parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 113 write (iout,*) "Error reading torsional energy parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 114 write (iout,*) "Error reading double torsional energy parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 115 write (iout,*) & "Error reading cumulant (multibody energy) parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 116 write (iout,*) "Error reading electrostatic energy parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 1161 write (iout,*) "Error reading electrostatic energy parameters.Lip" +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 117 write (iout,*) "Error reading side chain interaction parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 118 write (iout,*) "Error reading SCp interaction parameters." +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif goto 999 119 write (iout,*) "Error reading SCCOR parameters" +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif + goto 999 + 120 write (iout,*) "Error reading lipid parameters" +#ifdef AIX + call flush_(iout) +#else + call flush(iout) +#endif 999 continue #ifdef MPI call MPI_Finalize(Ierror)