MPQC  2.3.1
psiexenv.h
1 
2 #ifdef __GNUC__
3 #pragma interface
4 #endif
5 
6 #ifndef _chemistry_qc_psi_exenv_h
7 #define _chemistry_qc_psi_exenv_h
8 
9 using namespace std;
10 
11 #include <string>
12 #include <chemistry/qc/psi/psiinput.h>
13 #include <chemistry/qc/psi/psifile11.h>
14 
15 namespace sc {
16 
18 
19 class PsiExEnv: public DescribedClass {
20 
21  // Static Psi info
22  static string inputname_;
23  static string file11name_;
24  static int ckptfile_;
25 
26  // Defaults
27  static string defaultpsiprefix_;
28  static string defaultcwd_;
29  static string defaultfileprefix_;
30  static string defaultstdout_;
31  static string defaultstderr_;
32 
33  // Calculation-specific info
34  string psiprefix_;
35  string cwd_; // working directory where all files will be placed
36  string fileprefix_;
37  string stdout_; // Standard output of psi modules
38  string stderr_; // Standard error of psi modules
39  int nscratch_;
40  string *scratch_;
41  Ref<PsiInput> psiinput_;
42  Ref<PsiFile11> psifile11_;
43 
44  // Add the following to the PATH environmental variable
45  void add_to_path(const string &);
46 
47  public:
48  PsiExEnv(const Ref<KeyVal>&);
49  PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch);
50  ~PsiExEnv();
51 
53  Ref<PsiInput> get_psi_input() const { return psiinput_;};
55  Ref<PsiFile11> get_psi_file11() const { return psifile11_;};
56 
58  int run_psi();
60  int run_psi_module(char *);
61 
63  string get_cwd() const { return cwd_;};
65  string get_fileprefix() const { return fileprefix_; };
67  int get_nscratch() const { return nscratch_; };
69  string get_scratch(int i) const { return scratch_[i]; };
70 
71  void print(std::ostream&o=ExEnv::out0()) const;
72 };
73 
74 }
75 
76 #endif
sc::PsiExEnv::get_fileprefix
string get_fileprefix() const
Returns the Psi file prefix.
Definition: psiexenv.h:65
sc::PsiExEnv::get_scratch
string get_scratch(int i) const
Returns the ith scratch location.
Definition: psiexenv.h:69
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::PsiExEnv::get_cwd
string get_cwd() const
Returns current working directory.
Definition: psiexenv.h:63
sc::PsiExEnv::get_psi_input
Ref< PsiInput > get_psi_input() const
Returns the PsiInput object which PsiExEnv uses.
Definition: psiexenv.h:53
sc::PsiExEnv::get_nscratch
int get_nscratch() const
Returns the number of scratch locations.
Definition: psiexenv.h:67
sc::PsiExEnv::get_psi_file11
Ref< PsiFile11 > get_psi_file11() const
Returns the PsiFile11 object which PsiExEnv uses.
Definition: psiexenv.h:55
sc::DescribedClass
Classes which need runtime information about themselves and their relationship to other classes can v...
Definition: class.h:244
sc::PsiExEnv
PsiExEnv specifies a Psi calculation.
Definition: psiexenv.h:19

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