Hi
thanks for your reply. I tried patching as you described it, but I got the
error message:
patch: **** `>' expected at line 18 of patch
Franzi
---
Franziska Hoffgaard
PhD Student
Bioinformatics & Theo. Biology Group
TU Darmstadt
2009/5/26 Berk Hess <g...@hotmail.com>
> Hi,
>
> I just saw that 4.0 uses a new mtx format which can also efficiently store
> sparse matrices.
> Please try if my modified gmxdump for 4.0.5 works?
> Store the data below in a file called fix and then do:
> patch gmxdump.c fix
>
> Berk
>
> 61a62,63
> > #include "sparsematrix.h"
> > #include "mtxio.h"
> 364a367,402
> > static void list_mtx(char *fn)
> > {
> > int nrow,ncol,i,j,k;
> > real *full=NULL,value;
> > gmx_sparsematrix_t * sparse=NULL;
> >
> > gmx_mtxio_read(fn,&nrow,&ncol,&full,&sparse);
> >
> > if (full == NULL) {
> > snew(full,nrow*ncol);
> > for(i=0;i<nrow*ncol;i++) {
> > full[i] = 0;
> > }
> >
> > for(i=0;i<sparse->nrow;i++) {
> > for(j=0;j<sparse->ndata[i];j++) {
> > k = sparse->data[i][j].col;
> > value = sparse->data[i][j].value;
> > full[i*ncol+k] = value;
> > full[k*ncol+i] = value;
> > }
> > }
> > gmx_sparsematrix_destroy(sparse);
> > }
> >
> > printf("%d %d\n",nrow,ncol);
> > for(i=0; i<nrow; i++) {
> > for(j=0; j<ncol; j++) {
> > printf(" %g",full[i*ncol+j]);
> > }
> > printf("\n");
> > }
> >
> > sfree(full);
> > }
> >
> 381a420
> > { efMTX, "-mtx", "hessian", ffOPTRD },
> 409a449,450
> > else if (ftp2bSet(efMTX,NFILE,fnm))
> > list_mtx(ftp2fn(efMTX,NFILE,fnm));
>
>
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