/usr/include/sc/chemistry/qc/psi/psiexenv.h is in libsc-dev 2.3.1-16.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 | #ifdef __GNUC__
#pragma interface
#endif
#ifndef _chemistry_qc_psi_exenv_h
#define _chemistry_qc_psi_exenv_h
using namespace std;
#include <string>
#include <chemistry/qc/psi/psiinput.h>
#include <chemistry/qc/psi/psifile11.h>
namespace sc {
/// PsiExEnv specifies a Psi calculation
class PsiExEnv: public DescribedClass {
// Static Psi info
static string inputname_;
static string file11name_;
static int ckptfile_;
// Defaults
static string defaultpsiprefix_;
static string defaultcwd_;
static string defaultfileprefix_;
static string defaultstdout_;
static string defaultstderr_;
// Calculation-specific info
string psiprefix_;
string cwd_; // working directory where all files will be placed
string fileprefix_;
string stdout_; // Standard output of psi modules
string stderr_; // Standard error of psi modules
int nscratch_;
string *scratch_;
Ref<PsiInput> psiinput_;
Ref<PsiFile11> psifile11_;
// Add the following to the PATH environmental variable
void add_to_path(const string &);
public:
PsiExEnv(const Ref<KeyVal>&);
PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch);
~PsiExEnv();
/// Returns the PsiInput object which PsiExEnv uses
Ref<PsiInput> get_psi_input() const { return psiinput_;};
/// Returns the PsiFile11 object which PsiExEnv uses
Ref<PsiFile11> get_psi_file11() const { return psifile11_;};
/// Executes Psi input+driver
int run_psi();
/// Executes a Psi module
int run_psi_module(char *);
/// Returns current working directory
string get_cwd() const { return cwd_;};
/// Returns the Psi file prefix
string get_fileprefix() const { return fileprefix_; };
/// Returns the number of scratch locations
int get_nscratch() const { return nscratch_; };
/// Returns the ith scratch location
string get_scratch(int i) const { return scratch_[i]; };
void print(std::ostream&o=ExEnv::out0()) const;
};
}
#endif
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