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Add a header of residue number to res output file #1

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DarkAdin Apr 28, 2026
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DarkAdin Apr 28, 2026
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22 changes: 19 additions & 3 deletions src/main.c
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Original file line number Diff line number Diff line change
Expand Up @@ -27,7 +27,13 @@
#define MAX(a,b) (((a)>(b))?(a):(b))

/*
* Rev 5 - February 2021
* Patch 1 - April 2026
* - Added a header to the _res output file with the residue number for
* better parsing.
* - Also include the total energy (sum of all energies) in that file
* for a direct and easy comparison of per-residue total energies.
*
* Rev 5 - February 2021
* - Fixed bugs in PDB atom typing and protein typing based on dictionary
* - Fixed bugs in PDB procesing (multichain systems)
* - Major code refactoring
Expand Down Expand Up @@ -673,6 +679,11 @@ main (argc, argv)
fflush (stderr);
}

for (j = 0; j < nres; j++) {
fprintf(f_res_step, "RES%d_Vdw;RES%d_qq;RES%d_ISM;RES%d_Total;", j+1,j+1,j+1,j+1); // Patch 1
}
fprintf (f_res_step, "\n");

for (i = sframe; i < eframe; i = i + iframe)
{
if (verbose_flag)
Expand Down Expand Up @@ -872,6 +883,7 @@ main (argc, argv)

/* Split desolvation by residue using MMres/MMall ratio */
/* and do the averages also */

for (j = 0; j < nres; j++)
{
res_energies_details[j][2] +=
Expand All @@ -884,8 +896,12 @@ main (argc, argv)
res_averages[j][1] += res_energies_details[j][0];
res_averages[j][2] += res_energies_details[j][1];
res_averages[j][3] += res_energies_details[j][2];
fprintf (f_res_step, "%f;%f;%f;", res_energies_details[j][0],
res_energies_details[j][1], res_energies_details[j][2]);
fprintf (
f_res_step, "%f;%f;%f;%f;", // Patch 1
res_energies_details[j][0], res_energies_details[j][1], res_energies_details[j][2],
// Now include total energy
res_energies_details[j][0]+res_energies_details[j][1]+res_energies_details[j][2]
);
res_energies_details[j][0] = 0.0f;
res_energies_details[j][1] = 0.0f;
res_energies_details[j][2] = 0.0f;
Expand Down