Fix to #227

Changes as follows:
  - Added a message to aux.c.parseInput() when a moldat file is not found in the local directory and is sought in the LAMDA database instead.

  - Added a sanity check of the first line of the moldat file in tcpsocket.c.openSocket(). This is to trap the situation in which the user has requested a file which is available neither locally nor in LAMDA. What happens in this situation is that a file is created, but it just contains html reporting '404 - file not found'. There may be a more graceful way to trap such cases.

  - Added a similar check for local moldat files to aux.c.parseInput().

  - Added a call to readDummyCollPart() in molinit.c.readMolData() to keep file reading in sync in the case where !(par->collPartIds==NULL || cpFound) (thanks T Lunttila).

Makefile

@@ -2,7 +2,7 @@
 # This file is part of LIME, the versatile line modeling engine
 #
 # Copyright (C) 2006-2014 Christian Brinch
-# Copyright (C) 2015-2016 The LIME development team
+# Copyright (C) 2015-2017 The LIME development team
 
 ##
 ## Make sure to put the correct paths.

src/aux.c

@@ -130,8 +130,11 @@ The parameters visible to the user have now been strictly confined to members of
     /* Check if files exist. */
     for(id=0;id<par->nSpecies;id++){
       if((fp=fopen(par->moldatfile[id], "r"))==NULL) {
+        sprintf(message, "Moldat file %s not found locally - fetching it from LAMDA", par->moldatfile[id]);
+        printMessage(message);
         openSocket(par->moldatfile[id]);
       } else {
+        checkFirstLineMolDat(fp, par->moldatfile[id]);
         fclose(fp);
       }
     }

src/lime.h

@@ -43,7 +43,7 @@
 
 #include "dims.h"
 
-#define VERSION	"1.7.2"
+#define VERSION	"1.7.3"
 #define DEFAULT_NTHREADS 1
 #ifndef NTHREADS /* Value passed from the LIME script */
 #define NTHREADS DEFAULT_NTHREADS
@@ -319,6 +319,7 @@ void	calcInterpCoeffs_lin(configInfo*, struct grid*);
 void	calcMolCMBs(configInfo*, molData*);
 void	calcSourceFn(double, const configInfo*, double*, double*);
 void	calcTableEntries(const int, const int);
+void	checkFirstLineMolDat(FILE *fp, char *moldatfile);
 void	checkGridDensities(configInfo*, struct grid*);
 void	checkUserDensWeights(configInfo*);
 void	delaunay(const int, struct grid*, const unsigned long, const _Bool, const _Bool, struct cell**, unsigned long*);

src/molinit.c

@@ -55,6 +55,24 @@ double planckfunc(const double freq, const double temp){
   return bb;
 }
 
+/*....................................................................*/
+void
+checkFirstLineMolDat(FILE *fp, char *moldatfile){
+  const int sizeI=200;
+  char string[sizeI],message[80];
+  char *expectedLine="!MOLECULE";
+
+  fgets(string, sizeI, fp);
+
+  if(strncmp(string, expectedLine, strlen(expectedLine))!=0){
+    if(!silent){
+      sprintf(message, "Bad format first line of moldat file %s.", moldatfile);
+      bail_out(message);
+    }
+    exit(1);
+  }
+}
+
 /*....................................................................*/
 void readMolData(configInfo *par, molData *md, int **allUniqueCollPartIds, int *numCollPartsFound){
   /* NOTE! allUniqueCollPartIds is malloc'd in the present function, but not freed. The calling program must free it elsewhere.
@@ -63,7 +81,7 @@ void readMolData(configInfo *par, molData *md, int **allUniqueCollPartIds, int *
   double dummy;
   _Bool cpFound,previousCpFound;
   const int sizeI=200;
-  char string[sizeI], partstr[90];
+  char string[sizeI],partstr[90];
   FILE *fp;
 
   *allUniqueCollPartIds = malloc(sizeof(**allUniqueCollPartIds)*MAX_N_COLL_PART);
@@ -226,8 +244,9 @@ void readMolData(configInfo *par, molData *md, int **allUniqueCollPartIds, int *
             fscanf(fp,"\n");
           }
         } /* End if(par->lte_only) */
-
         k++;
+      }else{ /* read and discard to keep the file reading in sync */
+        readDummyCollPart(fp, sizeI);
       } /* End if CP found in par->collPartIds. */
     } /* End loop over collision partners this molecule. */
     numPartsAcceptedThisMol = k;

src/tcpsocket.c

@@ -23,6 +23,7 @@ openSocket(char *moldatfile){
   char *get;
   char *s,*t;
   char buf[2];
+  char message[80];
   char *host = "home.strw.leidenuniv.nl";
   char *ip="132.229.214.164";
   char *page = "~moldata/datafiles/";
@@ -91,7 +92,10 @@ openSocket(char *moldatfile){
 
   memset(buf, 0, sizeof(buf));
   if((fp=fopen(moldatfile, "w"))==NULL) {
-    if(!silent) bail_out("Failed to write moldata!");
+    if(!silent){
+      sprintf(message, "Failed to write moldat file %s.", moldatfile);
+      bail_out(message);
+    }
     exit(1);
   }
 
@@ -106,4 +110,16 @@ openSocket(char *moldatfile){
   free(remote);
   close(sock);
   fclose(fp);
+
+  /* Rough sanity check:
+  */
+  if((fp=fopen(moldatfile, "r"))==NULL) {
+    if(!silent){
+      sprintf(message, "Error opening moldat file %s.", moldatfile);
+      bail_out(message);
+    }
+    exit(1);
+  }
+  checkFirstLineMolDat(fp, moldatfile);
+  fclose(fp);
 }