From: Adam Liwo Date: Sat, 28 Nov 2015 14:56:58 +0000 (+0100) Subject: Removed unnecessart code from WHAM ssMD X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=d96a47c690dabd9c300b08916cd2811a37c3e5eb Removed unnecessart code from WHAM ssMD --- diff --git a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe index 9d96d80..f36b6c8 100755 Binary files a/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe and b/bin/unres/MD/unres-mult-symetr_ifort_MPICH_GAB.exe differ diff --git a/source/unres/src_MD-M/cinfo.f b/source/unres/src_MD-M/cinfo.f index a933126..ca3f544 100644 --- a/source/unres/src_MD-M/cinfo.f +++ b/source/unres/src_MD-M/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 40360 16 +C 0 40360 17 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.40360 build 16' - write(iout,*)'compiled Fri Nov 27 21:15:33 2015' + write(iout,*)'Version 0.40360 build 17' + write(iout,*)'compiled Sat Nov 28 10:48:32 2015' write(iout,*)'compiled by adam@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-91-generic ' diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F index ebb59da..22d7d0f 100644 --- a/source/unres/src_MD-M/readrtns_CSA.F +++ b/source/unres/src_MD-M/readrtns_CSA.F @@ -2006,6 +2006,16 @@ C Get parameter filenames and open the parameter files. open (ielep,file=elename,status='old',readonly,shared) call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old',readonly,shared) + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old',readonly,shared) +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared) +#endif +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared) +#endif #elif (defined CRAY) || (defined AIX) open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', & action='read') @@ -2040,8 +2050,18 @@ c print *,"Processor",myrank," opened file IFOURIER" c print *,"Processor",myrank," opened file IELEP" call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old',action='read') + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old',action='read') c print *,"Processor",myrank," opened file ISIDEP" c print *,"Processor",myrank," opened parameter files" +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') +#endif +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old',action='read') +#endif #elif (defined G77) open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old') open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown') @@ -2065,6 +2085,16 @@ C Get parameter filenames and open the parameter files. open (ielep,file=elename,status='old') call getenv_loc('SIDEPAR',sidename) open (isidep,file=sidename,status='old') + call getenv_loc('LIPTRANPAR',liptranname) + open (iliptranpar,file=liptranname,status='old') +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old') +#endif +#ifndef CRYST_SC + call getenv_loc('ROTPARPDB',rotname_pdb) + open (irotam_pdb,file=rotname_pdb,status='old') +#endif #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old', & readonly) diff --git a/source/wham/src-M/Makefile_MPICH_ifort b/source/wham/src-M/Makefile_MPICH_ifort index e24003b..0f5bb30 100644 --- a/source/wham/src-M/Makefile_MPICH_ifort +++ b/source/wham/src-M/Makefile_MPICH_ifort @@ -47,6 +47,7 @@ objects = \ timing.o \ read_dist_constr.o \ permut.o \ + ssMD.o \ wham_calc1.o objects_compar = \ diff --git a/source/wham/src-M/cinfo.f b/source/wham/src-M/cinfo.f index cdf079d..42b2742 100644 --- a/source/wham/src-M/cinfo.f +++ b/source/wham/src-M/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 704 +C 0 0 707 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 704' - write(iout,*)'compiled Sat Oct 31 12:18:25 2015' + write(iout,*)'Version 0.0 build 707' + write(iout,*)'compiled Sat Nov 28 15:56:16 2015' write(iout,*)'compiled by adam@piasek4' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 3.2.0-91-generic ' @@ -52,6 +52,7 @@ C 0 0 704 write(iout,*)' timing.o \\' write(iout,*)' read_dist_constr.o \\' write(iout,*)' permut.o \\' + write(iout,*)' ssMD.o \\' write(iout,*)' wham_calc1.o' write(iout,*)'objects_compar = \\' write(iout,*)' readrtns_compar.o \\' diff --git a/source/wham/src-M/read_ref_str.F b/source/wham/src-M/read_ref_str.F index ac1af61..346530a 100644 --- a/source/wham/src-M/read_ref_str.F +++ b/source/wham/src-M/read_ref_str.F @@ -27,7 +27,7 @@ C double precision x(maxvar) integer itype_pdb(maxres) logical seq_comp - integer i,j,k,nres_pdb,iaux + integer i,j,k,nres_pdb,iaux,nnt_old,nct_old double precision ddsc,dist integer ilen,kkk external ilen diff --git a/source/wham/src-M/ssMD.F b/source/wham/src-M/ssMD.F index bbf3206..303f54b 100644 --- a/source/wham/src-M/ssMD.F +++ b/source/wham/src-M/ssMD.F @@ -762,28 +762,30 @@ c & "SSBOND_FORM",totT,t_bath,newihpb(i),newjhpb(i) c---------------------------------------------------------------------------- -#ifdef WHAM - subroutine read_ssHist - implicit none - +c AL 11/26/15 Commented out as per info from AS. +c#ifdef WHAM +c subroutine read_ssHist +c implicit none +c c Includes - include 'DIMENSIONS' - include "DIMENSIONS.FREE" - include 'COMMON.FREE' - -c Local variables - integer i,j - character*80 controlcard - - do i=1,dyn_nssHist - call card_concat(controlcard,.true.) - read(controlcard,*) - & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0)) - enddo - - return - end -#endif +c include 'DIMENSIONS' +c include "DIMENSIONS.FREE" +c include 'COMMON.FREE' +c integer dyn_nsshist,dyn_sshist(10,0:10) +c +cc Local variables +c integer i,j +c character*80 controlcard +c +c do i=1,dyn_nssHist +c call card_concat(controlcard,.true.) +c read(controlcard,*) +c & dyn_ssHist(i,0),(dyn_ssHist(i,j),j=1,2*dyn_ssHist(i,0)) +c enddo +c +c return +c end +c#endif c----------------------------------------------------------------------------