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May 12, 2015 07:05
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diff xdrfile-1.1.4/src/xdrfile.c src/xdrfile.c | |
1,4d0 | |
< /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- | |
< * | |
< * $Id$ | |
< * | |
635c631 | |
< fprintf(stderr,"major breakdown in encodeints - num %u doesn't " | |
--- | |
> fprintf(stderr,"(xdrfile error) major breakdown in encodeints - num %u doesn't " | |
795a792 | |
> const float* ptrstart = ptr; | |
801c798,799 | |
< if(xfp==NULL || ptr==NULL) | |
--- | |
> if(xfp==NULL || ptr==NULL) { | |
> fprintf(stderr, "(xdrfile error) Null pointer issue\n"); | |
802a801 | |
> } | |
804c803,804 | |
< if(tmp==0) | |
--- | |
> if(tmp==0) { | |
> fprintf(stderr, "(xdrfile error) Size could not be read\n"); | |
805a806 | |
> } | |
808c809 | |
< fprintf(stderr, "Requested to decompress %d coords, file contains %d\n", | |
--- | |
> fprintf(stderr, "(xdrfile error) Requested to decompress %d coords, file contains %d\n", | |
818c819 | |
< fprintf(stderr,"Cannot allocate memory for decompressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); | |
825c826 | |
< fprintf(stderr,"Cannot allocate memory for decompressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); | |
863c864,865 | |
< if (xdrfile_read_int(&smallidx,1,xfp) == 0) | |
--- | |
> if (xdrfile_read_int(&smallidx,1,xfp) == 0) { | |
> fprintf(stderr,"(xdrfile error) Undocumented error 1"); | |
864a867 | |
> } | |
877,879c880,881 | |
< if (xdrfile_read_int(buf2,1,xfp) == 0) | |
< return 0; | |
< if (xdrfile_read_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp) == 0) | |
--- | |
> if (xdrfile_read_int(buf2,1,xfp) == 0) { | |
> fprintf(stderr, "(xdrfile error) Undocumented error 2"); | |
880a883,887 | |
> } | |
> if (xdrfile_read_opaque((char *)&(buf2[3]),(unsigned int)buf2[0],xfp) == 0) { | |
> fprintf(stderr, "(xdrfile error) Undocumented error 3"); | |
> return 0; | |
> } | |
920a928,932 | |
> if ((lfp-ptrstart)+run > size3) | |
> { | |
> fprintf(stderr, "(xdrfile error) Buffer overrun during decompression.\n"); | |
> return 0; | |
> } | |
979c991,996 | |
< sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx] ; | |
--- | |
> sizesmall[0] = sizesmall[1] = sizesmall[2] = magicints[smallidx]; | |
> if (sizesmall[0]==0 || sizesmall[1]==0 || sizesmall[2]==0) | |
> { | |
> fprintf(stderr, "(xdrfile error) Undefined error.\n"); | |
> return 0; | |
> } | |
1014c1031 | |
< fprintf(stderr,"Cannot allocate memory for compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); | |
1021c1038 | |
< fprintf(stderr,"Cannot allocate memory for compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); | |
1059c1076 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
1074c1091 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
1111c1128 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
1305c1322 | |
< fprintf(stderr, "Requested to decompress %d coords, file contains %d\n", | |
--- | |
> fprintf(stderr, "(xdrfile error) Requested to decompress %d coords, file contains %d\n", | |
1315c1332 | |
< fprintf(stderr,"Cannot allocate memory for decompression coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompression coordinates.\n"); | |
1322c1339 | |
< fprintf(stderr,"Cannot allocate memory for decompressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for decompressing coordinates.\n"); | |
1504c1521 | |
< fprintf(stderr,"Cannot allocate memory for compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); | |
1510c1527 | |
< fprintf(stderr,"Cannot allocate memory for compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Cannot allocate memory for compressing coordinates.\n"); | |
1548c1565 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
1562c1579 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
1598c1615 | |
< fprintf(stderr,"Internal overflow compressing coordinates.\n"); | |
--- | |
> fprintf(stderr, "(xdrfile error) Internal overflow compressing coordinates.\n"); | |
diff xdrfile-1.1.4/src/xdrfile_trr.c src/xdrfile_trr.c | |
1,4d0 | |
< /* -*- mode: c; tab-width: 4; indent-tabs-mode: t; c-basic-offset: 4 -*- | |
< * | |
< * $Id$ | |
< * | |
101,103c97,106 | |
< if (xdrfile_read_int(&magic,1,xd) != 1) | |
< return exdrINT; | |
< | |
--- | |
> if (xdrfile_read_int(&magic,1,xd) != 1) { | |
> /* modification by RTM to return the right EOF code | |
> this is what's happening in the XTC code */ | |
> if (bRead) | |
> return exdrENDOFFILE; | |
> else | |
> return exdrINT; | |
> } | |
> if (magic != GROMACS_MAGIC) | |
> return exdrMAGIC; | |
449a453 | |
> | |
486a491,519 | |
> int read_trr_nframes(char *fn, unsigned long *nframes) { | |
> XDRFILE *xd; | |
> int result, step; | |
> float time, lambda; | |
> int natoms; | |
> matrix box; | |
> rvec *x; | |
> *nframes = 0; | |
> | |
> read_trr_natoms(fn, &natoms); | |
> x = malloc(natoms * sizeof(*x)); | |
> | |
> xd = xdrfile_open(fn, "r"); | |
> if (NULL == xd) | |
> return exdrFILENOTFOUND; | |
> | |
> do { | |
> result = read_trr(xd, natoms, &step, &time, &lambda, | |
> box, x, NULL, NULL); | |
> if (exdrENDOFFILE != result) { | |
> (*nframes)++; | |
> } | |
> } while (result == exdrOK); | |
> | |
> xdrfile_close(xd); | |
> free(x); | |
> return exdrOK; | |
> } | |
> | |
diff xdrfile-1.1.4/src/xdrfile_xtc.c src/xdrfile_xtc.c | |
104a105,133 | |
> int read_xtc_nframes(char* fn, unsigned long *nframes) { | |
> XDRFILE *xd; | |
> int result, step; | |
> float time; | |
> int natoms; | |
> matrix box; | |
> rvec *x; | |
> float prec; | |
> *nframes = 0; | |
> | |
> read_xtc_natoms(fn, &natoms); | |
> x = malloc(natoms * sizeof(*x)); | |
> | |
> xd = xdrfile_open(fn, "r"); | |
> if (NULL == xd) | |
> return exdrFILENOTFOUND; | |
> | |
> do { | |
> result = read_xtc(xd, natoms, &step, &time, box, x, &prec); | |
> if (exdrENDOFFILE != result) { | |
> (*nframes)++; | |
> } | |
> } while (result == exdrOK); | |
> | |
> xdrfile_close(xd); | |
> free(x); | |
> return exdrOK; | |
> } | |
> | |
117c146 | |
< | |
--- | |
> |
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