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
9using namespace std;
10
11#include <string>
12#include <chemistry/qc/psi/psiinput.h>
13#include <chemistry/qc/psi/psifile11.h>
14
15namespace sc {
16
18
19class 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
Classes which need runtime information about themselves and their relationship to other classes can v...
Definition: class.h:244
static std::ostream & out0()
Return an ostream that writes from node 0.
PsiExEnv specifies a Psi calculation.
Definition: psiexenv.h:19
string get_scratch(int i) const
Returns the ith scratch location.
Definition: psiexenv.h:69
string get_cwd() const
Returns current working directory.
Definition: psiexenv.h:63
int get_nscratch() const
Returns the number of scratch locations.
Definition: psiexenv.h:67
Ref< PsiFile11 > get_psi_file11() const
Returns the PsiFile11 object which PsiExEnv uses.
Definition: psiexenv.h:55
Ref< PsiInput > get_psi_input() const
Returns the PsiInput object which PsiExEnv uses.
Definition: psiexenv.h:53
string get_fileprefix() const
Returns the Psi file prefix.
Definition: psiexenv.h:65
void print(std::ostream &o=ExEnv::out0()) const
Print the object.
int run_psi_module(char *)
Executes a Psi module.
int run_psi()
Executes Psi input+driver.
A template class that maintains references counts.
Definition: ref.h:332

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