psiexenv.h Source File

00001 
00002 #ifdef __GNUC__
00003 #pragma interface
00004 #endif
00005 
00006 #ifndef _chemistry_qc_psi_exenv_h
00007 #define _chemistry_qc_psi_exenv_h
00008 
00009 using namespace std;
00010 
00011 #include <string>
00012 #include <chemistry/qc/psi/psiinput.h>
00013 #include <chemistry/qc/psi/psifile11.h>
00014 
00015 namespace sc {
00016 
00018 
00019 class PsiExEnv: public DescribedClass {
00020 
00021     // Static Psi info
00022     static string inputname_;
00023     static string file11name_;
00024     static int ckptfile_;
00025 
00026     // Defaults
00027     static string defaultpsiprefix_;
00028     static string defaultcwd_;
00029     static string defaultfileprefix_;
00030     static string defaultstdout_;
00031     static string defaultstderr_;
00032 
00033     // Calculation-specific info
00034     string psiprefix_;
00035     string cwd_;        // working directory where all files will be placed
00036     string fileprefix_;
00037     string stdout_;     // Standard output of psi modules
00038     string stderr_;     // Standard error of psi modules
00039     int nscratch_;
00040     string *scratch_;
00041     Ref<PsiInput> psiinput_;
00042     Ref<PsiFile11> psifile11_;
00043 
00044     // Add the following to the PATH environmental variable
00045     void add_to_path(const string &);
00046 
00047   public:
00048     PsiExEnv(const Ref<KeyVal>&);
00049     PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch);
00050     ~PsiExEnv();
00051 
00053     Ref<PsiInput> get_psi_input() const { return psiinput_;};
00055     Ref<PsiFile11> get_psi_file11() const { return psifile11_;};
00056     
00058     int run_psi();
00060     int run_psi_module(char *);
00061 
00063     string get_cwd() const { return cwd_;};
00065     string get_fileprefix() const { return fileprefix_; };
00067     int get_nscratch() const { return nscratch_; };
00069     string get_scratch(int i) const { return scratch_[i]; };
00070     
00071     void print(std::ostream&o=ExEnv::out0()) const;
00072 };
00073 
00074 }
00075 
00076 #endif