diff --git a/src/main.c b/src/main.c index 9c645c6..e07eaba 100644 --- a/src/main.c +++ b/src/main.c @@ -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 @@ -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) @@ -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] += @@ -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;