MO import from GAMESS log/dat files seems to be working. Crash on running antechamber...

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@89 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index b4961f5..7d0c12e 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -1935,7 +1935,8 @@ MoleculeSetMOCoefficients(Molecule *mol, Int idx, Double energy, Int ncomps, Dou
        }
        if (idx < 0 || idx >= bset->nmos)
                return -4;  /*  Bad MO index  */
-       bset->moenergies[idx] = energy;
+       if (energy != -1000000)
+               bset->moenergies[idx] = energy;
        if (ncomps < bset->ncomps)
                return -5;  /*  Insufficient number of data provided  */
        memmove(bset->mo + (idx * bset->ncomps), coeffs, sizeof(Double) * bset->ncomps);
@@ -2464,7 +2465,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
        FILE *fp;
        int newmol = 0;
        char buf[1024];
-       int lineNumber, i, natoms = 0;
+       int lineNumber, i, j, k, len, natoms = 0;
        int nframes = 0;
        int n1;
        int ival[8];
@@ -2545,7 +2546,6 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                }
                                /*  Skip until a blank line is found  */
                                while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
-                                       int j;
                                        for (j = 0; buf[j] == ' '; j++);
                                        if (buf[j] == '\n')
                                                break;
@@ -2620,30 +2620,29 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                snprintf(errbuf, errbufsize, "Line %d: low memory during $VEC", lineNumber);
                                return 9;
                        }
-                       i = 0;
+                       i = k = 0;
                        while ((n1 = ReadLine(buf, sizeof buf, fp, &lineNumber)) > 0) {
-                               int len, j, k;
                                len = strlen(buf);
-                               for (j = k = 0; j < 5; j++, k++) {
-                                       if (5 + j * 15 <= len)
-                                               break;
-                                       strncpy(sval, buf + 5 + j * 15, 15);
+                               if (strncmp(buf, " $END", 5) == 0)
+                                       break;
+                               while ((j = 5 + (k % 5) * 15) <= len && buf[j] != 0 && buf[j] != '\n') {
+                                       strncpy(sval, buf + j, 15);
                                        sval[15] = 0;
-                                       if (sval[0] == ' ')
-                                               break;
                                        coeffs[k] = strtod(sval, NULL);
+                                       k++;
+                                       if ((k % 5) == 0)
+                                               break;
                                }
-                               j = MoleculeSetMOCoefficients(mol, i, -100000, k, coeffs);
+                               if (k < mol->bset->ncomps)
+                                       continue;
+                               j = MoleculeSetMOCoefficients(mol, i, -1000000, k, coeffs);
                                if (j != 0) {
-                                       snprintf(errbuf, errbufsize, "Line %d: cannot set coefficients for MO %d", i + 1);
+                                       snprintf(errbuf, errbufsize, "Line %d: cannot set coefficients for MO %d", lineNumber, i + 1);
                                        free(coeffs);
                                        return 10;
                                }
                                i++;
-                       }
-                       if (strncmp(buf, " $END", 5) != 0) {
-                               if ((n1 = ReadLine(buf, sizeof buf, fp, &lineNumber)) < 0)
-                                       break;
+                               k = 0;
                        }
                        if (n1 < 0)
                                break;

diff --git a/wxSources/MyApp.cpp b/wxSources/MyApp.cpp
index 83ff602..5608ac3 100755 (executable)
--- a/wxSources/MyApp.cpp
+++ b/wxSources/MyApp.cpp
@@ -901,7 +901,7 @@ MyApp::CallSubProcess(const char *cmdline, const char *procname)
        ShowProgressPanel(buf);
        
        //  Create log file in the current directory
-       snprintf(buf, sizeof buf, "%s.log");
+       snprintf(buf, sizeof buf, "%s.log", procname);
        fplog = fopen(buf, "w");
        if (fplog == NULL)
                return -1;