From 9cd3bcc7a07fdb8414cd3e9bd3403b9c4613d358 Mon Sep 17 00:00:00 2001
From: Justin Lemkul <jalemkul@vt.edu>
Date: Wed, 19 Jun 2013 09:07:58 -0400
Subject: [PATCH] Minor tweaks to qm_orca.c

Formatting fixes for readability and better screen output.  Also replaced
gmx_call() by gmx_fatal() for more sensible error reporting.

Change-Id: I7669fe2b1c83c6bf8fb5d24760d8acdb0919c46c
---
 src/mdlib/qm_orca.c | 51 +++++++++++++++++++++++----------------------
 1 file changed, 26 insertions(+), 25 deletions(-)

diff --git a/src/mdlib/qm_orca.c b/src/mdlib/qm_orca.c
index 45f789ab49..2816d2d041 100644
--- a/src/mdlib/qm_orca.c
+++ b/src/mdlib/qm_orca.c
@@ -71,9 +71,9 @@
 
 void init_orca(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
 {
-    char
-    *buf;
+    char *buf;
     snew(buf, 200);
+
     /* ORCA settings on the system */
     buf = getenv("BASENAME");
     if (buf)
@@ -83,13 +83,12 @@ void init_orca(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
     }
     else
     {
-        gmx_fatal(FARGS, "no $BASENAME\n");
+        gmx_fatal(FARGS, "$BASENAME not set\n");
     }
 
     /* ORCA directory on the system */
     snew(buf, 200);
     buf = getenv("ORCA_PATH");
-    fprintf(stderr, "%s", buf);
 
     if (buf)
     {
@@ -98,11 +97,11 @@ void init_orca(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
     }
     else
     {
-        gmx_fatal(FARGS, "no $ORCA_PATH, check manual\n");
+        gmx_fatal(FARGS, "$ORCA_PATH not set, check manual\n");
     }
 
-    fprintf(stderr, "%s...\n", qm->orca_dir);
-    fprintf(stderr, "orca initialised...\n");
+    fprintf(stderr, "Setting ORCA path to: %s...\n", qm->orca_dir);
+    fprintf(stderr, "ORCA initialised...\n\n");
     /* since we append the output to the BASENAME.out file,
        we should delete an existent old out-file here. */
     sprintf(buf, "%s.out", qm->orca_basename);
@@ -112,24 +111,24 @@ void init_orca(t_commrec *cr, t_QMrec *qm, t_MMrec *mm)
 
 void write_orca_input(int step, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
 {
-    int
-        i;
-    t_QMMMrec
-       *QMMMrec;
-    FILE
-       *out, *pcFile, *addInputFile, *LJCoeff;
-    char
-       *buf, *orcaInput, *addInputFilename, *LJCoeffFilename,
-    *pcFilename, *exclInName, *exclOutName;
+    int i;
+    t_QMMMrec *QMMMrec;
+    FILE *out, *pcFile, *addInputFile, *LJCoeff;
+    char *buf, *orcaInput, *addInputFilename, *LJCoeffFilename, *pcFilename, *exclInName, *exclOutName;
+
     QMMMrec = fr->qr;
+
     /* write the first part of the input-file */
     snew(orcaInput, 200);
     sprintf(orcaInput, "%s.inp", qm->orca_basename);
     out = fopen(orcaInput, "w");
+
     snew(addInputFilename, 200);
     sprintf(addInputFilename, "%s.ORCAINFO", qm->orca_basename);
     addInputFile = fopen(addInputFilename, "r");
-    fprintf(out, "#input-file generated by gromacs\n");
+
+    fprintf(out, "#input-file generated by GROMACS\n");
+
     if (qm->bTS)
     {
         fprintf(out, "!QMMMOpt TightSCF\n");
@@ -143,6 +142,7 @@ void write_orca_input(int step, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
     {
         fprintf(out, "!EnGrad TightSCF\n");
     }
+
     /* here we include the insertion of the additional orca-input */
     snew(buf, 200);
     if (addInputFile != NULL)
@@ -157,10 +157,11 @@ void write_orca_input(int step, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
     }
     else
     {
-        fprintf(stderr, "No information on the calculation given in <%s>\n", addInputFilename);
-        gmx_call("qm_orca.c");
+        gmx_fatal(FARGS, "No information on the calculation given in %s\n", addInputFilename);
     }
+
     fclose(addInputFile);
+
     if (qm->bTS || qm->bOPT)
     {
         /* freeze the frontier QM atoms and Link atoms. This is
@@ -223,11 +224,11 @@ void write_orca_input(int step, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
             fclose(LJCoeff);
         }
     }
-    /* write charge and multiplicity
-     */
+
+    /* write charge and multiplicity */
     fprintf(out, "*xyz %2d%2d\n", qm->QMcharge, qm->multiplicity);
-    /* write the QM coordinates
-     */
+
+    /* write the QM coordinates */
     for (i = 0; i < qm->nrQMatoms; i++)
     {
         int atomNr;
@@ -254,8 +255,8 @@ void write_orca_input(int step, t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
 #endif
     }
     fprintf(out, "*\n");
-    /* write the MM point charge data
-     */
+
+    /* write the MM point charge data */
     if (QMMMrec->QMMMscheme != eQMMMschemeoniom && mm->nrMMatoms)
     {
         /* name of the point charge file */
-- 
2.22.0