Output PDB file now has the trailer string present in the original file

src/fileIO.c

@@ -170,7 +170,7 @@ struct pdb_values* readPDB(char* protein) {
      * The structure filled is of type struct pdb_values. It is
      * allocated and a pointer to this structure is returned at the end
      */
-    int i = 0, j = 0;
+    int i = 0, j = 0, strSize = 0;
     int rc = 0, nbRes = 0, numCA = 0;
     int curRes = 0, curAtom = 0, firstLine = 1;
     size_t len = 2000;
@@ -289,6 +289,13 @@ struct pdb_values* readPDB(char* protein) {
         buf2[8] = '\0';
         pdb_prot->residues[curRes].z[curAtom] = atof(buf2);
 
+        /* Copy the trailer string coming after the coordinates
+         * This includes Occupancy, temperature and other values
+         */
+        strcpy(pdb_prot->residues[curRes].trailerString[curAtom],buf+54);
+        strSize = strlen(pdb_prot->residues[curRes].trailerString[curAtom]);
+        pdb_prot->residues[curRes].trailerString[curAtom][strSize-1] = '\0';
+
         /* If we encounter the first or fifth CA, we note their coordinates
          * specifically. We need them for the rotation
          */
@@ -346,13 +353,15 @@ void writePDB(struct pdb_values* pdb, char* protName, int nConf){
             for(j=0;j<pdb->residues[i].nbAtom;j++){
                 fprintf(fw,FORMAT_LINE_PDB_HET,pdb->residues[i].idAtom[j],
                 pdb->residues[i].atomType[j],pdb->residues[i].resName,pdb->residues[i].chain,
-                pdb->residues[i].idRes,pdb->residues[i].x[j],pdb->residues[i].y[j],pdb->residues[i].z[j]);
+                pdb->residues[i].idRes,pdb->residues[i].x[j],pdb->residues[i].y[j],pdb->residues[i].z[j],
+                pdb->residues[i].trailerString[j]);
             }
         }else{
             for(j=0;j<pdb->residues[i].nbAtom;j++){
                 fprintf(fw,FORMAT_LINE_PDB_ATM,pdb->residues[i].idAtom[j],
                 pdb->residues[i].atomType[j],pdb->residues[i].resName,pdb->residues[i].chain,
-                pdb->residues[i].idRes,pdb->residues[i].x[j],pdb->residues[i].y[j],pdb->residues[i].z[j]);
+                pdb->residues[i].idRes,pdb->residues[i].x[j],pdb->residues[i].y[j],pdb->residues[i].z[j],
+                pdb->residues[i].trailerString[j]);
             }
         }
     }

src/struct.h

@@ -19,8 +19,8 @@
 #define NB_HEADER_LINE_ZDOCK 5     /* Number of header lines at the top of a ZDOCK docking file */
 
 /* This is the format of a line in a PDB file */
-#define FORMAT_LINE_PDB_ATM "ATOM  %5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f\n"
-#define FORMAT_LINE_PDB_HET "HETATM%5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f\n"
+#define FORMAT_LINE_PDB_ATM "ATOM  %5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f%s\n"
+#define FORMAT_LINE_PDB_HET "HETATM%5d  %3s %3s %c%5s   %8.3f%8.3f%8.3f%s\n"
 
 int     verbose;            /* 1 if we are in verbose mode */
 int     constructPDB;       /* 1 if we should build the PDB */
@@ -93,6 +93,7 @@ struct residue {
     float   y[NB_MAX_ATOM_PER_RES];                  /* Array containing the y for each of its atom */
     float   z[NB_MAX_ATOM_PER_RES];                  /* Array containing the z for each of its atom */
     char    atomType[NB_MAX_ATOM_PER_RES][10];       /* Array containing the type of atom */
+    char    trailerString[NB_MAX_ATOM_PER_RES][50];  /* Array containing the trailer string for the line */
     int     idAtom[NB_MAX_ATOM_PER_RES];             /* ID of the atom */
     int     isHET;
     int     nbAtom;                                  /* Number of atom for this residue */