Merge release-5-0 into master

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_anaeig.c

diff --git a/src/gromacs/gmxana/gmx_anaeig.c b/src/gromacs/gmxana/gmx_anaeig.c
index 2c46a8f7efdc94c88c144b7dba5ec26d7148bc9d..5b7e568afd07c4eb9f2f4b36252b93476b3de52a 100644 (file)
--- a/src/gromacs/gmxana/gmx_anaeig.c
+++ b/src/gromacs/gmxana/gmx_anaeig.c
@@ -260,18 +260,12 @@ static void write_xvgr_graphs(const char *file, int ngraphs, int nsetspergraph,
             {
                 if (bSplit && i > 0 && fabs(x[i]) < 1e-5)
                 {
-                    if (output_env_get_print_xvgr_codes(oenv))
-                    {
-                        fprintf(out, "&\n");
-                    }
+                    fprintf(out, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
                 }
                 fprintf(out, "%10.4f %10.5f\n",
                         x[i]*scale_x, y ? y[g][i] : sy[g][s][i]);
             }
-            if (output_env_get_print_xvgr_codes(oenv))
-            {
-                fprintf(out, "&\n");
-            }
+            fprintf(out, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
         }
     }
     gmx_ffclose(out);
@@ -473,8 +467,10 @@ static void overlap(const char *outfile, int natoms,
 
     out = xvgropen(outfile, "Subspace overlap",
                    "Eigenvectors of trajectory 2", "Overlap", oenv);
-    fprintf(out, "@ subtitle \"using %d eigenvectors of trajectory 1\"\n",
-            noutvec);
+    if (output_env_get_print_xvgr_codes(oenv))
+    {
+        fprintf(out, "@ subtitle \"using %d eigenvectors of trajectory 1\"\n", noutvec);
+    }
     overlap = 0;
     for (x = 0; x < nvec2; x++)
     {
@@ -673,7 +669,7 @@ static void project(const char *trajfile, t_topology *top, int ePBC, matrix topb
         {
             if (bSplit && i > 0 && fabs(inprod[noutvec][i]) < 1e-5)
             {
-                fprintf(xvgrout, "&\n");
+                fprintf(xvgrout, "%s\n", output_env_get_print_xvgr_codes(oenv) ? "&" : "");
             }
             fprintf(xvgrout, "%10.5f %10.5f\n", inprod[0][i], inprod[noutvec-1][i]);
         }
@@ -686,7 +682,7 @@ static void project(const char *trajfile, t_topology *top, int ePBC, matrix topb
         rvec       *x;
         real       *b = NULL;
         matrix      box;
-        char       *resnm, *atnm, pdbform[STRLEN];
+        char       *resnm, *atnm;
         gmx_bool    bPDB, b4D;
         FILE       *out;
 
@@ -747,9 +743,6 @@ static void project(const char *trajfile, t_topology *top, int ePBC, matrix topb
         }
         if ( ( b4D || bSplit ) && bPDB)
         {
-            strcpy(pdbform, get_pdbformat());
-            strcat(pdbform, "%8.4f%8.4f\n");
-
             out = gmx_ffopen(threedplotfile, "w");
             fprintf(out, "HEADER    %s\n", str);
             if (b4D)
@@ -764,8 +757,8 @@ static void project(const char *trajfile, t_topology *top, int ePBC, matrix topb
                     fprintf(out, "TER\n");
                     j = 0;
                 }
-                fprintf(out, pdbform, "ATOM", i+1, "C", "PRJ", ' ', j+1,
-                        10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], 1.0, 10*b[i]);
+                gmx_fprintf_pdb_atomline(out, epdbATOM, i+1, "C", ' ', "PRJ", ' ', j+1, ' ',
+                                         10*x[i][XX], 10*x[i][YY], 10*x[i][ZZ], 1.0, 10*b[i], "");
                 if (j > 0)
                 {
                     fprintf(out, "CONECT%5d%5d\n", i, i+1);