int main(int argc, char *argv[])
{ FILE *pdb_fp, *fp;
PROT prot;
db_open();
if (get_env()) {
printf(" This program needs run.prm in working directory.\n");
return USERERR;
}
if (argc < 2) {
printf("surfmcce mcce_pdb_file\n");
return 0;
}
/* load parameters */
if ((fp=fopen(env.new_tpl, "r"))) {
fclose(fp);
load_param(env.new_tpl);
printf("%s loaded.\n",env.new_tpl);
}
if (strlen(env.param)) {
if (load_all_param(env.param)) {
printf(" Can't load parameter files in %s\n",env.param);
return USERERR;
}
}
/* load pdb */
if ((pdb_fp=fopen(argv[1], "r"))) {
prot = load_pdb(pdb_fp);
fclose(pdb_fp);
if (prot.n_res == 0) {
printf(" Fail to load pdb file: %s\n",STEP2_OUT);
return USERERR;
}
}
else {
printf(" Specified PDB file \"%s\" was not found\n",argv[1]);
return USERERR;
}
surfw(prot, 1.4);
print_surfw(prot);
return 0;
}
// takes in assembly, name to call the file, list of residue names and number of residues in the list
void mergeAsmbly(assembly* merged, assembly* A, assembly *B){
//Tells the user what's going on
printf("Entered Merge Assembly function...\n");
char file_name[50];
strcpy(file_name,"temp.pdb");
outputMolPDB_NoRenameResid(&(*A).m[0][0], file_name); //Glycan should be all in one molecule from now on. outputAsmbl now adds TER cards and needs to to work
//outputAsmblPDB(A, file_name); // overwrites temp file and put A in there
appendAsmblPDB(B, file_name); // adds B onto the bottom of A. Written by Oliver so no TER cards need to be added for it to work.
load_pdb(file_name,merged); // loads in this pdb file into one assembly
int ri=0;
for (ri=0;ri<(*merged).m[0][0].nr;ri++){
if ((*merged).m[0][0].r[ri].na>1){
set_smallest_rings_from_residue_atom_nodes(&(*merged).m[0][0].r[ri]);
}
}
return;
}