Changeset cfaf42

Timestamp:

May 26, 2008, 1:28:28 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

9bfb34

Parents:

8b486e

Message:

renamed ElementsFileName to PathToDatabases, -e now gives path to databases instead of elements d
b file

We rather now give the path and not elements db file as all the databases generally reside in the

same dir.

Location:

molecuilder

Files:

• src/periodentafel.cpp (modified) (8 diffs)
• tests/testsuite.at (modified) (3 diffs)

molecuilder/src/periodentafel.cpp

@@ -148 +148 @@
     while (walker->next != end) {
       walker = walker->next;
-      if (checkliste[walker->Z]) {
+      if ((walker != NULL) && (walker->Z > 0) && (walker->Z < MAX_ELEMENTS) && (checkliste[walker->Z])) {
         walker->No = No;
         result = result && walker->Checkout(output, No++, checkliste[walker->Z]);      
@@ -160 +160 @@
 
 /** Loads element list from file.
- */
-bool periodentafel::LoadPeriodentafel(char *filename)
+ * \param *path to to standard file names
+ */
+bool periodentafel::LoadPeriodentafel(char *path)
 {
   ifstream infile;
@@ -168 +169 @@
   bool status = true;
   bool otherstatus = true;
+  char *filename = new char[MAXSTRINGSIZE];
   
   // fill elements DB
-  if (filename == NULL)
-    infile.open(STANDARDELEMENTSDB);
-  else
-    infile.open(filename);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncat(filename, "/", MAXSTRINGSIZE-strlen(filename));
+  strncpy(filename, STANDARDELEMENTSDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     infile.getline(header1, MAXSTRINGSIZE);
@@ -198 +200 @@
       infile >> neues->VanDerWaalsRadius;
       //infile >> ws;
-      periodentafel::AddElement(neues);
       infile >> ws;
       cout << " " << neues->symbol;
       //neues->Output((ofstream *)&cout);
+      if ((neues->Z > 0) && (neues->Z < MAX_ELEMENTS))
+        periodentafel::AddElement(neues);
+      else {
+        cout << "Could not parse element: ";
+        neues->Output((ofstream *)&cout);
+      }
     }
     cout << endl;
@@ -210 +217 @@
 
   // fill valence DB per element
-  infile.open(STANDARDVALENCEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDVALENCEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -225 +234 @@
 
   // fill valence DB per element
-  infile.open(STANDARDORBITALDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDORBITALDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -240 +251 @@
   
   // fill H-BondDistance DB per element
-  infile.open(STANDARDHBONDDISTANCEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDHBONDDISTANCEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {
@@ -258 +271 @@
   
   // fill H-BondAngle DB per element
-  infile.open(STANDARDHBONDANGLEDB);
+  strncat(filename, path, MAXSTRINGSIZE);
+  strncpy(filename, STANDARDHBONDANGLEDB, MAXSTRINGSIZE-strlen(filename));
+  infile.open(filename);
   if (infile != NULL) {
     while (!infile.eof()) {

molecuilder/tests/testsuite.at

@@ -28 +28 @@
 # 3. make sure config is empty and not remnant from last test with broken dirs
 AT_DATA([test.conf], [])
-AT_CHECK([../../molecuilder test.conf -e elements.db -p test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder test.conf -e ./ -p test.xyz], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1       10.000000000    10.000000000    10.000000000    0 # Number in molecule 0
 ], [ignore])
@@ -35 +35 @@
 q
 ])
-AT_CHECK([../../molecuilder -e elements.db <input], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder -e ./ <input], 0, [ignore], [ignore])
 AT_CHECK([diff main_pcp_linux test.conf], 0, [ignore], [ignore])
 AT_CLEANUP
@@ -65 +65 @@
 AT_DATA([test.conf], [])
 # 4. create the config and check it
-AT_CHECK([../../molecuilder test.conf -e elements.db -p test.xyz], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder test.conf -e ./ -p test.xyz], 0, [ignore], [ignore])
 AT_CHECK([fgrep "Ion_Type1_4" test.conf], 0, [Ion_Type1_4       8.532785963     4.787886018     2.645886050     0 # Number in molecule 6
 ], [ignore])
 AT_CHECK([fgrep "Ion_Type2_4" test.conf], 1, [ignore], [ignore])
 # 5. fragment the molecule and check the number of configs
-AT_CHECK([../../molecuilder test.conf -e elements.db -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
+AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 0, [ignore], [ignore], [mkdir std; mv BondFragment*.conf* std/])
 AT_CHECK([mkdir std; mv BondFragment*.conf* std/], 0)
 AT_CHECK([ls -l std/BondFragment*.conf | wc -l], 0, [5
 ], [ignore])
-AT_CHECK([../../molecuilder test.conf -e elements.db -f 1.55 2], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
+AT_CHECK([../../molecuilder test.conf -e ./ -f 1.55 2], 0, [ignore], [ignore], [mkdir new; mv BondFragment*.conf* new/])
 AT_CHECK([mkdir new; mv BondFragment*.conf* new/], 0)
 # 6. compare both dirs by diff'ing