int main(int argc, char **argv)
{
char *filename = "test.pdb";
WHOLEPDB *wpdb;
FILE *fp;
PDB *pdb1, *pdb2, *p;
int natoms;
if((fp=fopen(filename, "r"))==NULL)
{
fprintf(stderr,"Can't open %s\n", filename);
return(1);
}
if(((wpdb=blReadWholePDB(fp))==NULL)||(wpdb->pdb == NULL))
{
fprintf(stderr,"Can't read atoms from %s\n", filename);
return(1);
}
fclose(fp);
pdb1 = wpdb->pdb;
if((pdb2 = blStripHPDBAsCopy(pdb1, &natoms))==NULL)
{
fprintf(stderr,"Stripping hydrogens failed\n");
return(1);
}
if(!blCopyConects(pdb2, pdb1))
{
fprintf(stderr,"Failed to copy CONECT data\n");
return(1);
}
printf(">>> Original CONECT data\n");
wpdb->pdb = pdb1;
blWriteWholePDBTrailer(stdout, wpdb, 1);
/* Reset atom numbers in original list to prove we aren't picking up
the old atoms
*/
for(p=pdb1; p!=NULL; NEXT(p))
p->atnum = 0;
printf(">>> New CONECT data\n");
wpdb->pdb = pdb2;
blWriteWholePDBTrailer(stdout, wpdb, 1);
return(0);
}
END_TEST
/* CONVERT MULTI-CHAIN PDB COMPND TO PDBML */
START_TEST(test_write_pdbml_02)
{
/* get pdb data */
char filename_in[] = "test_alanine_in_04.pdb",
filename_example[] = "test_alanine_out_03.xml",
test_message[] = "Output PDBML does not match example file.";
/* force write PDBML */
FORCEXML;
/* read input file */
strcat(test_input_filename,filename_in);
fp = fopen(test_input_filename,"r");
wpdb = blReadWholePDB(fp);
fclose(fp);
ck_assert_msg(wpdb != NULL, "Failed to read PDB file.");
#ifndef MS_WINDOWS
/* Set temp file name */
mkstemp(test_output_filename);
#endif
/* Fix: Set flag for XML */
gPDBXML = TRUE;
/* write output file */
fp = fopen(test_output_filename,"w");
blWriteWholePDB(fp, wpdb);
fclose(fp);
/* compare output file to example file */
strcat(test_example_filename, filename_example);
files_identical = wholepdb_compare_files(test_example_filename,
test_output_filename);
/* remove output file */
remove(test_output_filename);
/* return test result */
ck_assert_msg(files_identical, test_message);
}
END_TEST
/* Title tests */
/* =========== */
/* single-line title pdb -> pdb */
START_TEST(test_title_01)
{
/* get pdb data */
char filename_in[] = "test_alanine_in_02.pdb",
filename_example[] = "test_alanine_in_02.pdb",
test_message[] = "Output PDB does not match example file.";
/* force write PDB */
FORCEPDB;
/* read input file */
strcat(test_input_filename,filename_in);
fp = fopen(test_input_filename,"r");
wpdb = blReadWholePDB(fp);
fclose(fp);
ck_assert_msg(wpdb != NULL, "Failed to read PDB file.");
#ifndef MS_WINDOWS
/* Set temp file name */
mkstemp(test_output_filename);
#endif
/* write output file */
fp = fopen(test_output_filename,"w");
blWriteWholePDB(fp, wpdb);
fclose(fp);
/* compare output file to example file */
strcat(test_example_filename, filename_example);
files_identical = wholepdb_compare_files(test_example_filename,
test_output_filename);
/* remove output file */
remove(test_output_filename);
/* return test result */
ck_assert_msg(files_identical, test_message);
}
END_TEST
/* TEST SEQRES PARSE (PDBML) */
START_TEST(test_seqres_02)
{
/* get pdb data */
char filename_in[] = "test_seqres_in_01.pdb",
filename_example[] = "test_seqres_out_01.xml",
test_message[] = "Output PDBML does not match example file.";
/* force write PDBML */
FORCEXML;
/* read input file */
strcat(test_input_filename,filename_in);
fp = fopen(test_input_filename,"r");
wpdb = blReadWholePDB(fp);
fclose(fp);
ck_assert_msg(wpdb != NULL, "Failed to read PDB file.");
#ifndef MS_WINDOWS
/* Set temp file name */
mkstemp(test_output_filename);
#endif
/* write output file */
fp = fopen(test_output_filename,"w");
blWriteWholePDB(fp, wpdb);
fclose(fp);
/* compare output file to example file */
strcat(test_example_filename, filename_example);
files_identical = wholepdb_compare_files(test_example_filename,
test_output_filename);
/* remove output file */
remove(test_output_filename);
/* return test result */
ck_assert_msg(files_identical, test_message);
}
END_TEST
/* Parse PDBML - Write PDB */
START_TEST(test_read_pdbml)
{
/* set filename */
char filename_in[] = "test_alanine_in_01.xml";
/* set gPDBXML flag */
gPDBXML = FALSE;
/* read test file */
strcat(test_input_filename,filename_in);
fp = fopen(test_input_filename,"r");
wpdb = blReadWholePDB(fp);
fclose(fp);
/* tests */
ck_assert_msg(wpdb != NULL, "Failed to read PDB file.");
ck_assert_msg(wpdb->pdb != NULL, "No atom data read from file.");
ck_assert_msg(wpdb->natoms > 0, "Atom count not set.");
ck_assert_msg(gPDBXML == TRUE, "PDB read flag not set.");
}
WHOLEPDB *ReadWholePDB(FILE *fpin)
{
DEPRECATED("ReadWholePDB()","blReadWholePDB()");
return(blReadWholePDB(fpin));
}
