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[alexxy/gromacs.git] / src / gromacs / mdlib / qm_orca.cpp
diff --git a/src/gromacs/mdlib/qm_orca.cpp b/src/gromacs/mdlib/qm_orca.cpp
index 7495484544a1db0ffc6f32ff422a350ba696b090..075d8d68340f8e5f296ddb22f31a0fbde91430be 100644 (file)
--- a/src/gromacs/mdlib/qm_orca.cpp
+++ b/src/gromacs/mdlib/qm_orca.cpp
@@ -63,14 +63,16 @@
 
 /* ORCA interface routines */
 
-void init_orca(t_QMrec *qm)
+void init_orca(t_QMrec* qm)
 {
-    char *buf;
+    char* buf;
     snew(buf, 200);
 
     if (!GMX_QMMM_ORCA)
     {
-        gmx_fatal(FARGS, "Cannot call ORCA unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=ORCA, and ensure that linking will work correctly.");
+        gmx_fatal(FARGS,
+                  "Cannot call ORCA unless linked against it. Use cmake -DGMX_QMMM_PROGRAM=ORCA, "
+                  "and ensure that linking will work correctly.");
     }
 
     /* ORCA settings on the system */
@@ -108,12 +110,12 @@ void init_orca(t_QMrec *qm)
 }
 
 
-static void write_orca_input(const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
+static void write_orca_input(const t_forcerec* fr, t_QMrec* qm, t_MMrec* mm)
 {
     int        i;
-    t_QMMMrec *QMMMrec;
-    FILE      *out, *pcFile, *addInputFile;
-    char      *buf, *orcaInput, *addInputFilename, *pcFilename;
+    t_QMMMrec* QMMMrec;
+    FILE *     out, *pcFile, *addInputFile;
+    char *     buf, *orcaInput, *addInputFilename, *pcFilename;
 
     QMMMrec = fr->qr;
 
@@ -164,11 +166,8 @@ static void write_orca_input(const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
         {
             atomNr = qm->atomicnumberQM[i];
         }
-        fprintf(out, "%3d %10.7f  %10.7f  %10.7f\n",
-                atomNr,
-                qm->xQM[i][XX]/0.1,
-                qm->xQM[i][YY]/0.1,
-                qm->xQM[i][ZZ]/0.1);
+        fprintf(out, "%3d %10.7f  %10.7f  %10.7f\n", atomNr, qm->xQM[i][XX] / 0.1,
+                qm->xQM[i][YY] / 0.1, qm->xQM[i][ZZ] / 0.1);
     }
     fprintf(out, "*\n");
 
@@ -183,11 +182,8 @@ static void write_orca_input(const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
         fprintf(pcFile, "%d\n", mm->nrMMatoms);
         for (i = 0; i < mm->nrMMatoms; i++)
         {
-            fprintf(pcFile, "%8.4f %10.7f  %10.7f  %10.7f\n",
-                    mm->MMcharges[i],
-                    mm->xMM[i][XX]/0.1,
-                    mm->xMM[i][YY]/0.1,
-                    mm->xMM[i][ZZ]/0.1);
+            fprintf(pcFile, "%8.4f %10.7f  %10.7f  %10.7f\n", mm->MMcharges[i],
+                    mm->xMM[i][XX] / 0.1, mm->xMM[i][YY] / 0.1, mm->xMM[i][ZZ] / 0.1);
         }
         fprintf(pcFile, "\n");
         fclose(pcFile);
@@ -195,22 +191,16 @@ static void write_orca_input(const t_forcerec *fr, t_QMrec *qm, t_MMrec *mm)
     fprintf(out, "\n");
 
     fclose(out);
-}  /* write_orca_input */
+} /* write_orca_input */
 
-static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_forcerec *fr,
-                             t_QMrec *qm, t_MMrec *mm)
+static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_forcerec* fr, t_QMrec* qm, t_MMrec* mm)
 {
-    int
-        i, j;
-    char
-        buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
-    real
-        QMener;
-    FILE
-       *pcgrad, *engrad;
-    int k;
-    t_QMMMrec
-       *QMMMrec;
+    int        i, j;
+    char       buf[300], orca_pcgradFilename[300], orca_engradFilename[300];
+    real       QMener;
+    FILE *     pcgrad, *engrad;
+    int        k;
+    t_QMMMrec* QMMMrec;
     QMMMrec = fr->qr;
 
     /* the energy and gradients for the QM part are stored in the engrad file
@@ -254,36 +244,36 @@ static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_forcerec *fr,
      * (atom1 x \n atom1 y \n atom1 z \n atom2 x ...
      */
 
-    for (i = 0; i < 3*qm->nrQMatoms; i++)
+    for (i = 0; i < 3 * qm->nrQMatoms; i++)
     {
-        k = i/3;
+        k = i / 3;
         if (fgets(buf, 300, engrad) == nullptr)
         {
             gmx_fatal(FARGS, "Unexpected end of ORCA output");
         }
 #if GMX_DOUBLE
-        if (i%3 == 0)
+        if (i % 3 == 0)
         {
             sscanf(buf, "%lf\n", &QMgrad[k][XX]);
         }
-        else if (i%3 == 1)
+        else if (i % 3 == 1)
         {
             sscanf(buf, "%lf\n", &QMgrad[k][YY]);
         }
-        else if (i%3 == 2)
+        else if (i % 3 == 2)
         {
             sscanf(buf, "%lf\n", &QMgrad[k][ZZ]);
         }
 #else
-        if (i%3 == 0)
+        if (i % 3 == 0)
         {
             sscanf(buf, "%f\n", &QMgrad[k][XX]);
         }
-        else if (i%3 == 1)
+        else if (i % 3 == 1)
         {
             sscanf(buf, "%f\n", &QMgrad[k][YY]);
         }
-        else if (i%3 == 2)
+        else if (i % 3 == 2)
         {
             sscanf(buf, "%f\n", &QMgrad[k][ZZ]);
         }
@@ -311,37 +301,26 @@ static real read_orca_output(rvec QMgrad[], rvec MMgrad[], const t_forcerec *fr,
             {
                 gmx_fatal(FARGS, "Unexpected end of ORCA output");
             }
-    #if GMX_DOUBLE
-            sscanf(buf, "%lf%lf%lf\n",
-                   &MMgrad[i][XX],
-                   &MMgrad[i][YY],
-                   &MMgrad[i][ZZ]);
-    #else
-            sscanf(buf, "%f%f%f\n",
-                   &MMgrad[i][XX],
-                   &MMgrad[i][YY],
-                   &MMgrad[i][ZZ]);
-    #endif
+#if GMX_DOUBLE
+            sscanf(buf, "%lf%lf%lf\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
+#else
+            sscanf(buf, "%f%f%f\n", &MMgrad[i][XX], &MMgrad[i][YY], &MMgrad[i][ZZ]);
+#endif
         }
         fclose(pcgrad);
     }
-    return(QMener);
+    return (QMener);
 }
 
-static void do_orca(char *orca_dir, char *basename)
+static void do_orca(char* orca_dir, char* basename)
 {
 
     /* make the call to the orca binary through system()
      * The location of the binary is set through the
      * environment.
      */
-    char
-        buf[100];
-    sprintf(buf, "%s/%s %s.inp >> %s.out",
-            orca_dir,
-            "orca",
-            basename,
-            basename);
+    char buf[100];
+    sprintf(buf, "%s/%s %s.inp >> %s.out", orca_dir, "orca", basename, basename);
     fprintf(stderr, "Calling '%s'\n", buf);
     if (system(buf) != 0)
     {
@@ -349,20 +328,14 @@ static void do_orca(char *orca_dir, char *basename)
     }
 }
 
-real call_orca(const t_forcerec *fr,
-               t_QMrec *qm, t_MMrec *mm, rvec f[], rvec fshift[])
+real call_orca(const t_forcerec* fr, t_QMrec* qm, t_MMrec* mm, rvec f[], rvec fshift[])
 {
     /* normal orca jobs */
-    static int
-        step = 0;
-    int
-        i, j;
-    real
-        QMener;
-    rvec
-       *QMgrad, *MMgrad;
-    char
-       *exe;
+    static int step = 0;
+    int        i, j;
+    real       QMener;
+    rvec *     QMgrad, *MMgrad;
+    char*      exe;
 
     snew(exe, 30);
     sprintf(exe, "%s", "orca");
@@ -378,22 +351,22 @@ real call_orca(const t_forcerec *fr,
     {
         for (j = 0; j < DIM; j++)
         {
-            f[i][j]      = HARTREE_BOHR2MD*QMgrad[i][j];
-            fshift[i][j] = HARTREE_BOHR2MD*QMgrad[i][j];
+            f[i][j]      = HARTREE_BOHR2MD * QMgrad[i][j];
+            fshift[i][j] = HARTREE_BOHR2MD * QMgrad[i][j];
         }
     }
     for (i = 0; i < mm->nrMMatoms; i++)
     {
         for (j = 0; j < DIM; j++)
         {
-            f[i+qm->nrQMatoms][j]      = HARTREE_BOHR2MD*MMgrad[i][j];
-            fshift[i+qm->nrQMatoms][j] = HARTREE_BOHR2MD*MMgrad[i][j];
+            f[i + qm->nrQMatoms][j]      = HARTREE_BOHR2MD * MMgrad[i][j];
+            fshift[i + qm->nrQMatoms][j] = HARTREE_BOHR2MD * MMgrad[i][j];
         }
     }
-    QMener = QMener*HARTREE2KJ*AVOGADRO;
+    QMener = QMener * HARTREE2KJ * AVOGADRO;
     step++;
     free(exe);
-    return(QMener);
+    return (QMener);
 } /* call_orca */
 
 /* end of orca sub routines */
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