Loading GAMESS dat file now can be interrupted by ESC.

git-svn-id: svn+ssh://svn.sourceforge.jp/svnroot/molby/trunk@95 a2be9bc6-48de-4e38-9406-05402d4bc13c

diff --git a/MolLib/Molecule.c b/MolLib/Molecule.c
index 7d0c12e..37f2830 100755 (executable)
--- a/MolLib/Molecule.c
+++ b/MolLib/Molecule.c
@@ -481,6 +481,22 @@ guessElement(Atom *ap)
        return atomicNumber;
 }
 
+static int
+sReadLineWithInterrupt(char *buf, int size, FILE *stream, int *lineNumber)
+{
+       static int lastLineNumber = 0;
+       if (lineNumber != NULL) {
+               if (*lineNumber == 0)
+                       lastLineNumber = 0;
+               else if (*lineNumber >= lastLineNumber + 1000) {
+                       if (MyAppCallback_checkInterrupt() != 0)
+                               return -1;  /*  User interrupt  */
+                       lastLineNumber = *lineNumber;
+               }
+       }
+       return ReadLine(buf, size, stream, lineNumber);
+}
+
 int
 MoleculeLoadFile(Molecule *mp, const char *fname, const char *ftype, char *errbuf, int errbufsize)
 {
@@ -2473,7 +2489,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
        char sval[16];
        Vector *vbuf = NULL;
        IntGroup *ig;
-       int optimizing = 0;
+       int optimizing = 0, status = 0;
 
        if (errbuf == NULL) {
                errbuf = buf;
@@ -2500,7 +2516,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
        }
        
        lineNumber = 0;
-       while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
+       while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
        redo:
                n1 = 0;
                if (strncmp(buf, " $DATA", 6) == 0) {
@@ -2511,7 +2527,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                        i = 0;
                        ReadLine(buf, sizeof buf, fp, &lineNumber);  /*  Title  */
                        ReadLine(buf, sizeof buf, fp, &lineNumber);  /*  Symmetry  */
-                       while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
+                       while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
                                if (strncmp(buf, " $END", 5) == 0)
                                        break;
                                if (sscanf(buf, "%12s %lf %lf %lf %lf", sval, &dval[0], &dval[1], &dval[2], &dval[3]) < 5) {
@@ -2545,7 +2561,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                        vbuf[i].z = dval[3];
                                }
                                /*  Skip until a blank line is found  */
-                               while (ReadLine(buf, sizeof buf, fp, &lineNumber) > 0) {
+                               while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
                                        for (j = 0; buf[j] == ' '; j++);
                                        if (buf[j] == '\n')
                                                break;
@@ -2567,6 +2583,8 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                        if (vbuf == NULL)
                                vbuf = (Vector *)calloc(sizeof(Vector), natoms);
                        nframes = MoleculeGetNumberOfFrames(mol);
+                       if (status < 0)
+                               break;
                        continue;
                } else if (strstr(buf, "DATA FROM NSERCH") != NULL || (strstr(buf, "RESULTS FROM SUCCESSFUL") != NULL && (n1 = 1))) {
                        /*  Skip until the separator line is read (three or four lines)  */
@@ -2621,7 +2639,7 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                return 9;
                        }
                        i = k = 0;
-                       while ((n1 = ReadLine(buf, sizeof buf, fp, &lineNumber)) > 0) {
+                       while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
                                len = strlen(buf);
                                if (strncmp(buf, " $END", 5) == 0)
                                        break;
@@ -2644,12 +2662,12 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                i++;
                                k = 0;
                        }
-                       if (n1 < 0)
+                       if (status < 0)
                                break;
                        continue;
                } else if ((strstr(buf, "ELECTRIC POTENTIAL") != NULL || strstr(buf, "ELECTROSTATIC POTENTIAL") != NULL) && strstr(buf, "ELPOTT") != NULL) {
                        i = 0;
-                       while ((n1 = ReadLine(buf, sizeof buf, fp, &lineNumber)) > 0) {
+                       while ((status = sReadLineWithInterrupt(buf, sizeof buf, fp, &lineNumber)) > 0) {
                                Elpot *ep;
                                if (strstr(buf, "TOTAL NUMBER OF GRID POINTS") != NULL)
                                        continue;
@@ -2662,11 +2680,15 @@ MoleculeLoadGamessDatFile(Molecule *mol, const char *fname, char *errbuf, int er
                                ep->esp = dval[3];
                                i++;
                        }
-                       if (n1 > 0)
+                       if (status > 0)
                                goto redo;  /*  This section has no end line, so the last line should be processed again  */
-                       else break;    /*  End of file encountered  */
+                       else break;    /*  End of file encountered or interrupted */
                }  /*  TODO: read MOLPLT info if present  */
        }
+       if (status < 0) {
+               snprintf(errbuf, errbufsize, "User interrupt at line %d", lineNumber);
+               return 11;
+       }
        if (vbuf != NULL)
                free(vbuf);
        if (newmol && mol->nbonds == 0) {

diff --git a/MolLib/Molecule.h b/MolLib/Molecule.h
index c62e53a..503f145 100755 (executable)
--- a/MolLib/Molecule.h
+++ b/MolLib/Molecule.h
@@ -502,6 +502,9 @@ STUB void MoleculeCallback_lockMutex(void *mutex);
 STUB void MoleculeCallback_unlockMutex(void *mutex);
 STUB void MoleculeCallback_cannotModifyMoleculeDuringMDError(Molecule *mol);
 
+/*  This is also defined in Molby_extern.h, but it may be called from functions in Molecule.c  */
+STUB int MyAppCallback_checkInterrupt(void);
+       
 void MoleculeLock(Molecule *mol);
 void MoleculeUnlock(Molecule *mol);