[0b990d] | 1 |
|
---|
| 2 | #ifdef __GNUG__
|
---|
| 3 | #pragma implementation
|
---|
| 4 | #endif
|
---|
| 5 |
|
---|
| 6 | #include <string>
|
---|
| 7 | #include <string.h>
|
---|
| 8 | #include <stdlib.h>
|
---|
| 9 | #include <scconfig.h>
|
---|
| 10 | #include <util/ref/ref.h>
|
---|
| 11 | #include <util/keyval/keyval.h>
|
---|
| 12 | #include <util/misc/formio.h>
|
---|
| 13 | #include <chemistry/qc/psi/psiexenv.h>
|
---|
| 14 |
|
---|
| 15 | using namespace std;
|
---|
| 16 |
|
---|
| 17 | namespace sc {
|
---|
| 18 |
|
---|
| 19 | static ClassDesc PsiExEnv_cd(
|
---|
| 20 | typeid(PsiExEnv),"PsiExEnv",1,"public DescribedClass",
|
---|
| 21 | 0, create<PsiExEnv>, 0);
|
---|
| 22 |
|
---|
| 23 | string PsiExEnv::inputname_("input.dat");
|
---|
| 24 | string PsiExEnv::file11name_("file11.dat");
|
---|
| 25 | int PsiExEnv::ckptfile_(32);
|
---|
| 26 | string PsiExEnv::defaultcwd_("/tmp");
|
---|
| 27 | string PsiExEnv::defaultfileprefix_("psi");
|
---|
| 28 | string PsiExEnv::defaultpsiprefix_("/usr/local/psi/bin");
|
---|
| 29 | string PsiExEnv::defaultstdout_("psi.stdout");
|
---|
| 30 | string PsiExEnv::defaultstderr_("psi.stderr");
|
---|
| 31 |
|
---|
| 32 | PsiExEnv::PsiExEnv(const Ref<KeyVal>& keyval)
|
---|
| 33 | {
|
---|
| 34 | // Find Psi
|
---|
| 35 | char *psibin = getenv("PSIBIN");
|
---|
| 36 | if (psibin)
|
---|
| 37 | psiprefix_ = string(psibin);
|
---|
| 38 | else
|
---|
| 39 | psiprefix_ = string(defaultpsiprefix_);
|
---|
| 40 | add_to_path(psiprefix_);
|
---|
| 41 |
|
---|
| 42 | char *cwdchar = keyval->pcharvalue("cwd");
|
---|
| 43 | if (cwdchar)
|
---|
| 44 | cwd_ = string(cwdchar);
|
---|
| 45 | else
|
---|
| 46 | cwd_ = string(defaultcwd_);
|
---|
| 47 | char *fileprefixchar = keyval->pcharvalue("fileprefix");
|
---|
| 48 | if (fileprefixchar)
|
---|
| 49 | fileprefix_ = string(fileprefixchar);
|
---|
| 50 | else
|
---|
| 51 | fileprefix_ = string(defaultfileprefix_);
|
---|
| 52 |
|
---|
| 53 | char *stdout_char = keyval->pcharvalue("stdout");
|
---|
| 54 | if (stdout_char)
|
---|
| 55 | stdout_ = string(stdout_char);
|
---|
| 56 | else
|
---|
| 57 | stdout_ = string(defaultstdout_);
|
---|
| 58 | delete[] stdout_char;
|
---|
| 59 | char *stderr_char = keyval->pcharvalue("stderr");
|
---|
| 60 | if (stderr_char)
|
---|
| 61 | stderr_ = string(stderr_char);
|
---|
| 62 | else
|
---|
| 63 | stderr_ = string(defaultstderr_);
|
---|
| 64 | delete[] stderr_char;
|
---|
| 65 |
|
---|
| 66 | nscratch_ = keyval->intvalue("nscratch");
|
---|
| 67 | if (nscratch_ != keyval->count("scratch")) {
|
---|
| 68 | ExEnv::err0() << indent
|
---|
| 69 | << "PsiExEnv: number of scratch directories != nscratch\n";
|
---|
| 70 | abort();
|
---|
| 71 | }
|
---|
| 72 | scratch_ = new string[nscratch_];
|
---|
| 73 | for (int i=0; i<nscratch_; i++)
|
---|
| 74 | scratch_[i] = string(keyval->pcharvalue("scratch",i));
|
---|
| 75 |
|
---|
| 76 | char *s = new char[cwd_.size() + inputname_.size() + 2];
|
---|
| 77 | sprintf(s,"%s/%s",cwd_.c_str(),inputname_.c_str());
|
---|
| 78 | psiinput_ = new PsiInput(s);
|
---|
| 79 | delete[] s;
|
---|
| 80 |
|
---|
| 81 | s = new char[cwd_.size() + fileprefix_.size() + file11name_.size() + 3];
|
---|
| 82 | sprintf(s,"%s/%s.%s",cwd_.c_str(),fileprefix_.c_str(),file11name_.c_str());
|
---|
| 83 | psifile11_ = new PsiFile11(s);
|
---|
| 84 | delete[] s;
|
---|
| 85 | }
|
---|
| 86 |
|
---|
| 87 | PsiExEnv::PsiExEnv(char *cwd, char *fileprefix, int nscratch, char **scratch):
|
---|
| 88 | cwd_(cwd), fileprefix_(fileprefix), nscratch_(nscratch)
|
---|
| 89 | {
|
---|
| 90 | // Find Psi
|
---|
| 91 | char *psibin = 0;
|
---|
| 92 | psibin = getenv("PSIBIN");
|
---|
| 93 | if (psibin)
|
---|
| 94 | psiprefix_ = string(psibin);
|
---|
| 95 | else
|
---|
| 96 | psiprefix_ = string(defaultpsiprefix_);
|
---|
| 97 | add_to_path(psiprefix_);
|
---|
| 98 |
|
---|
| 99 | scratch_ = new string[nscratch_];
|
---|
| 100 | for(int i=0; i<nscratch_; i++)
|
---|
| 101 | scratch_[i] = string(scratch[i]);
|
---|
| 102 |
|
---|
| 103 | char *s = new char[cwd_.size() + inputname_.size() + 2];
|
---|
| 104 | sprintf(s,"%s/%s",cwd_.c_str(),inputname_.c_str());
|
---|
| 105 | psiinput_ = new PsiInput(s);
|
---|
| 106 | delete[] s;
|
---|
| 107 |
|
---|
| 108 | s = new char[cwd_.size() + fileprefix_.size() + file11name_.size() + 3];
|
---|
| 109 | sprintf(s,"%s/%s.%s",cwd_.c_str(),fileprefix_.c_str(),file11name_.c_str());
|
---|
| 110 | psifile11_ = new PsiFile11(s);
|
---|
| 111 | delete[] s;
|
---|
| 112 | }
|
---|
| 113 |
|
---|
| 114 | PsiExEnv::~PsiExEnv()
|
---|
| 115 | {
|
---|
| 116 | delete[] scratch_;
|
---|
| 117 | }
|
---|
| 118 |
|
---|
| 119 | void PsiExEnv::add_to_path(const string& dir)
|
---|
| 120 | {
|
---|
| 121 | if (dir.size()) {
|
---|
| 122 | char *path = getenv("PATH");
|
---|
| 123 | int newpath_len = strlen(path) + dir.size() + 1;
|
---|
| 124 | char *newpath = new char[newpath_len];
|
---|
| 125 | sprintf(newpath,"%s:%s",dir.c_str(),path);
|
---|
| 126 | #ifdef HAVE_SETENV
|
---|
| 127 | setenv("PATH",newpath,1);
|
---|
| 128 | #else
|
---|
| 129 | string putenvstr("PATH=");
|
---|
| 130 | putenvstr += newpath;
|
---|
| 131 | char *putenvcstr = strcpy(new char[putenvstr.size()+1], putenvstr.c_str());
|
---|
| 132 | putenv(putenvcstr);
|
---|
| 133 | #endif
|
---|
| 134 | delete[] newpath;
|
---|
| 135 | }
|
---|
| 136 | }
|
---|
| 137 |
|
---|
| 138 | int PsiExEnv::run_psi()
|
---|
| 139 | {
|
---|
| 140 | int errcod;
|
---|
| 141 | if (errcod = run_psi_module("psi3")) {
|
---|
| 142 | return errcod;
|
---|
| 143 | }
|
---|
| 144 | if (errcod = run_psi_module("psiclean")) {
|
---|
| 145 | return errcod;
|
---|
| 146 | }
|
---|
| 147 | return 0;
|
---|
| 148 | }
|
---|
| 149 |
|
---|
| 150 | int PsiExEnv::run_psi_module(char *module)
|
---|
| 151 | {
|
---|
| 152 | int errcod;
|
---|
| 153 | char *module_cmd = new char[2*cwd_.size()+strlen(module)+psiprefix_.size()+fileprefix_.size()+stdout_.size()+stderr_.size()+40];
|
---|
| 154 | sprintf(module_cmd,"cd %s; %s/%s -p %s/%s 1>> %s 2>> %s",cwd_.c_str(),psiprefix_.c_str(),module,cwd_.c_str(),
|
---|
| 155 | fileprefix_.c_str(),stdout_.c_str(),stderr_.c_str());
|
---|
| 156 | if (errcod = system(module_cmd)) {
|
---|
| 157 | ExEnv::outn() << "PsiExEnv::run_psi_module -- module " << module << " failed" << endl;
|
---|
| 158 | abort();
|
---|
| 159 | }
|
---|
| 160 | return errcod;
|
---|
| 161 | }
|
---|
| 162 |
|
---|
| 163 | void PsiExEnv::print(std::ostream&o) const
|
---|
| 164 | {
|
---|
| 165 | o << endl;
|
---|
| 166 | o << indent << "PsiExEnv:" << endl << incindent;
|
---|
| 167 | o << indent << "Location of Psi: " << psiprefix_ << endl;
|
---|
| 168 | o << indent << "Current Psi Working Directory: " << cwd_ << endl;
|
---|
| 169 | o << indent << "Current Psi File Prefix: " << fileprefix_ << endl;
|
---|
| 170 | o << indent << "Number of Scratch Groups: " << nscratch_ << endl;
|
---|
| 171 | for(int i=0; i<nscratch_; i++)
|
---|
| 172 | o << indent << "Scratch Group " << i << ": " << scratch_[i] << endl;
|
---|
| 173 | o << endl << decindent;
|
---|
| 174 | }
|
---|
| 175 |
|
---|
| 176 | }
|
---|