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src
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chemistry
qc
psi
psiexenv.h
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#ifdef __GNUC__
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#pragma interface
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#endif
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#ifndef _chemistry_qc_psi_exenv_h
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#define _chemistry_qc_psi_exenv_h
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using namespace
std;
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#include <string>
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#include <chemistry/qc/psi/psiinput.h>
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#include <chemistry/qc/psi/psifile11.h>
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namespace
sc {
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class
PsiExEnv
:
public
DescribedClass
{
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// Static Psi info
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static
string
inputname_;
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static
string
file11name_;
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static
int
ckptfile_;
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// Defaults
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static
string
defaultpsiprefix_;
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static
string
defaultcwd_;
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static
string
defaultfileprefix_;
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static
string
defaultstdout_;
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static
string
defaultstderr_;
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// Calculation-specific info
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string
psiprefix_;
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string
cwd_;
// working directory where all files will be placed
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string
fileprefix_;
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string
stdout_;
// Standard output of psi modules
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string
stderr_;
// Standard error of psi modules
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int
nscratch_;
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string
*scratch_;
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Ref<PsiInput>
psiinput_;
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Ref<PsiFile11>
psifile11_;
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// Add the following to the PATH environmental variable
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void
add_to_path(
const
string
&);
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public
:
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PsiExEnv
(
const
Ref<KeyVal>
&);
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PsiExEnv
(
char
*cwd,
char
*fileprefix,
int
nscratch,
char
**scratch);
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~
PsiExEnv
();
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Ref<PsiInput>
get_psi_input
()
const
{
return
psiinput_;};
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Ref<PsiFile11>
get_psi_file11
()
const
{
return
psifile11_;};
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int
run_psi();
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int
run_psi_module(
char
*);
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string
get_cwd
()
const
{
return
cwd_;};
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string
get_fileprefix
()
const
{
return
fileprefix_; };
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int
get_nscratch
()
const
{
return
nscratch_; };
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string
get_scratch
(
int
i)
const
{
return
scratch_[i]; };
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void
print(std::ostream&o=ExEnv::out0())
const
;
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};
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}
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#endif
Generated at Wed Jul 24 2013 14:26:54 for
MPQC
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