pyEQL 1.4.0rc9__cp313-cp313-macosx_10_13_x86_64.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (491) hide show
  1. pyEQL/__init__.py +50 -0
  2. pyEQL/_phreeqc.cpython-313-darwin.so +0 -0
  3. pyEQL/activity_correction.py +879 -0
  4. pyEQL/database/geothermal.dat +5693 -0
  5. pyEQL/database/llnl.dat +19305 -0
  6. pyEQL/database/phreeqc_license.txt +54 -0
  7. pyEQL/database/pyeql_db.json +35607 -0
  8. pyEQL/engines.py +1153 -0
  9. pyEQL/equilibrium.py +227 -0
  10. pyEQL/functions.py +281 -0
  11. pyEQL/phreeqc/__init__.py +5 -0
  12. pyEQL/phreeqc/bindings.cpp +84 -0
  13. pyEQL/phreeqc/core.py +239 -0
  14. pyEQL/phreeqc/database/Amm.dat +1968 -0
  15. pyEQL/phreeqc/database/CMakeLists.txt +32 -0
  16. pyEQL/phreeqc/database/ColdChem.dat +267 -0
  17. pyEQL/phreeqc/database/Concrete_PHR.dat +158 -0
  18. pyEQL/phreeqc/database/Concrete_PZ.dat +195 -0
  19. pyEQL/phreeqc/database/Kinec.v2.dat +12039 -0
  20. pyEQL/phreeqc/database/Kinec_v3.dat +12159 -0
  21. pyEQL/phreeqc/database/Makefile.am +28 -0
  22. pyEQL/phreeqc/database/Makefile.in +530 -0
  23. pyEQL/phreeqc/database/PHREEQC_ThermoddemV1.10_15Dec2020.dat +12965 -0
  24. pyEQL/phreeqc/database/Tipping_Hurley.dat +4137 -0
  25. pyEQL/phreeqc/database/__init__.py +0 -0
  26. pyEQL/phreeqc/database/core10.dat +6824 -0
  27. pyEQL/phreeqc/database/frezchem.dat +634 -0
  28. pyEQL/phreeqc/database/iso.dat +7235 -0
  29. pyEQL/phreeqc/database/llnl.dat +19310 -0
  30. pyEQL/phreeqc/database/minteq.dat +5654 -0
  31. pyEQL/phreeqc/database/minteq.v4.dat +13212 -0
  32. pyEQL/phreeqc/database/phreeqc.dat +1972 -0
  33. pyEQL/phreeqc/database/phreeqc_rates.dat +3158 -0
  34. pyEQL/phreeqc/database/pitzer.dat +1044 -0
  35. pyEQL/phreeqc/database/sit.dat +14348 -0
  36. pyEQL/phreeqc/database/wateq4f.dat +4036 -0
  37. pyEQL/phreeqc/ext/README.md +10 -0
  38. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/CMakeLists.txt +476 -0
  39. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/INSTALL +302 -0
  40. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/IPhreeqc.rc +61 -0
  41. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/IPhreeqcConfig.cmake.in +4 -0
  42. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/Makefile.am +8 -0
  43. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/Makefile.in +816 -0
  44. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/aclocal.m4 +1217 -0
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  46. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/build/CMakeFiles/IPhreeqc.dir/src/CSelectedOutput.cpp.o +0 -0
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  48. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/build/CMakeFiles/IPhreeqc.dir/src/IPhreeqcLib.cpp.o +0 -0
  49. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/build/CMakeFiles/IPhreeqc.dir/src/IPhreeqc_interface_F.cpp.o +0 -0
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  371. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SelectedOutput.cpp +115 -0
  372. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SelectedOutput.h +209 -0
  373. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Serializer.cxx +213 -0
  374. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Serializer.h +42 -0
  375. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Solution.cxx +1795 -0
  376. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Solution.h +154 -0
  377. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SolutionIsotope.cxx +333 -0
  378. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SolutionIsotope.h +85 -0
  379. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/StorageBin.cxx +1507 -0
  380. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/StorageBin.h +141 -0
  381. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/StorageBinList.cpp +358 -0
  382. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/StorageBinList.h +81 -0
  383. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Surface.cxx +837 -0
  384. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Surface.h +108 -0
  385. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SurfaceCharge.cxx +617 -0
  386. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SurfaceCharge.h +137 -0
  387. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SurfaceComp.cxx +509 -0
  388. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/SurfaceComp.h +70 -0
  389. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/System.cxx +103 -0
  390. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/System.h +89 -0
  391. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Temperature.cxx +423 -0
  392. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Temperature.h +42 -0
  393. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Use.cpp +78 -0
  394. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/Use.h +159 -0
  395. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/UserPunch.cpp +32 -0
  396. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/UserPunch.h +39 -0
  397. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/ZedGraph.dll +0 -0
  398. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/advection.cpp +140 -0
  399. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/basicsubs.cpp +4333 -0
  400. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cl1.cpp +881 -0
  401. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/PHRQ_base.cxx +117 -0
  402. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/PHRQ_base.h +48 -0
  403. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/PHRQ_exports.h +20 -0
  404. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/PHRQ_io.cpp +914 -0
  405. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/PHRQ_io.h +207 -0
  406. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/Parser.cxx +1331 -0
  407. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/Parser.h +310 -0
  408. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/Utils.cxx +263 -0
  409. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/Utils.h +29 -0
  410. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/common/phrqtype.h +18 -0
  411. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cvdense.cpp +566 -0
  412. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cvdense.h +267 -0
  413. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cvode.cpp +3939 -0
  414. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cvode.h +940 -0
  415. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxKinetics.cxx +617 -0
  416. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxKinetics.h +78 -0
  417. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxMix.cxx +154 -0
  418. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/cxxMix.h +58 -0
  419. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/dense.cpp +175 -0
  420. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/dense.h +341 -0
  421. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/dumper.cpp +277 -0
  422. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/dumper.h +60 -0
  423. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/gases.cpp +748 -0
  424. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/global_structures.h +1672 -0
  425. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/input.cpp +133 -0
  426. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/integrate.cpp +1219 -0
  427. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/inverse.cpp +5135 -0
  428. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/isotopes.cpp +1813 -0
  429. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/kinetics.cpp +3180 -0
  430. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/mainsubs.cpp +2320 -0
  431. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/model.cpp +5843 -0
  432. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/nvector.cpp +272 -0
  433. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/nvector.h +485 -0
  434. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/nvector_serial.cpp +1032 -0
  435. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/nvector_serial.h +369 -0
  436. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/parse.cpp +1044 -0
  437. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/phqalloc.cpp +316 -0
  438. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/phqalloc.h +47 -0
  439. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/pitzer.cpp +2709 -0
  440. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/pitzer_structures.cpp +225 -0
  441. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/prep.cpp +6267 -0
  442. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/print.cpp +3673 -0
  443. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/read.cpp +10245 -0
  444. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/readtr.cpp +1495 -0
  445. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/runner.cpp +158 -0
  446. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/runner.h +33 -0
  447. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/sit.cpp +1684 -0
  448. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/smalldense.cpp +324 -0
  449. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/smalldense.h +261 -0
  450. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/spread.cpp +1309 -0
  451. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/step.cpp +1566 -0
  452. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/structures.cpp +3381 -0
  453. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/sundialsmath.cpp +133 -0
  454. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/sundialsmath.h +162 -0
  455. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/sundialstypes.h +183 -0
  456. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/tally.cpp +1288 -0
  457. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/tidy.cpp +5600 -0
  458. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/transport.cpp +6403 -0
  459. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/utilities.cpp +1339 -0
  460. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/thread.h +64 -0
  461. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/CMakeLists.txt +133 -0
  462. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/Makefile.am +45 -0
  463. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/Makefile.in +1128 -0
  464. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/ex2.in +26 -0
  465. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/main.f90 +31 -0
  466. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/main77.f +6 -0
  467. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/main_fortran.cxx +8 -0
  468. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/phreeqc.dat.in +1556 -0
  469. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_c.c +148 -0
  470. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_cxx.cxx +152 -0
  471. pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/tests/test_f90.F90 +328 -0
  472. pyEQL/phreeqc/iphreeqc_wrapper.cpp +75 -0
  473. pyEQL/phreeqc/solution.py +74 -0
  474. pyEQL/phreeqc/var.py +50 -0
  475. pyEQL/presets/Ringers lactate.yaml +20 -0
  476. pyEQL/presets/__init__.py +17 -0
  477. pyEQL/presets/normal saline.yaml +17 -0
  478. pyEQL/presets/rainwater.yaml +17 -0
  479. pyEQL/presets/seawater.yaml +29 -0
  480. pyEQL/presets/urine.yaml +26 -0
  481. pyEQL/presets/wastewater.yaml +21 -0
  482. pyEQL/py.typed +0 -0
  483. pyEQL/salt_ion_match.py +112 -0
  484. pyEQL/solute.py +163 -0
  485. pyEQL/solution.py +2714 -0
  486. pyEQL/utils.py +237 -0
  487. pyeql-1.4.0rc9.dist-info/METADATA +130 -0
  488. pyeql-1.4.0rc9.dist-info/RECORD +491 -0
  489. pyeql-1.4.0rc9.dist-info/WHEEL +6 -0
  490. pyeql-1.4.0rc9.dist-info/licenses/AUTHORS.md +21 -0
  491. pyeql-1.4.0rc9.dist-info/licenses/LICENSE.txt +20 -0
@@ -0,0 +1,914 @@
1
+ #include <assert.h>
2
+ #include "PHRQ_io.h"
3
+ #include "Parser.h"
4
+
5
+ #include <algorithm>
6
+ #include <cctype>
7
+ #include <fstream>
8
+ #include <iostream>
9
+ #include <sstream>
10
+ #include <set>
11
+
12
+ #include <string.h>
13
+ #include <stdio.h>
14
+ #include <stdarg.h>
15
+
16
+ #if defined(PHREEQCI_GUI)
17
+ #ifdef _DEBUG
18
+ #define new DEBUG_NEW
19
+ #undef THIS_FILE
20
+ static char THIS_FILE[] = __FILE__;
21
+ #endif
22
+ #endif
23
+
24
+ PHRQ_io::
25
+ PHRQ_io(void)
26
+ {
27
+ output_ostream = NULL;
28
+ log_ostream = NULL;
29
+ punch_ostream = NULL;
30
+ #ifdef ERROR_OSTREAM
31
+ error_ostream = NULL;
32
+ #else
33
+ error_file = NULL;
34
+ #endif
35
+ dump_ostream = NULL;
36
+ io_error_count = 0;
37
+
38
+ output_on = true;
39
+ log_on = false;
40
+ punch_on = true;
41
+ error_on = true;
42
+ dump_on = true;
43
+ echo_on = true;
44
+ screen_on = true;
45
+ echo_destination = ECHO_OUTPUT;
46
+
47
+ m_next_keyword = Keywords::KEY_NONE;
48
+ accumulate = false;
49
+ m_line_type = PHRQ_io::LT_EMPTY;
50
+ }
51
+
52
+ PHRQ_io::
53
+ ~PHRQ_io()
54
+ {
55
+ }
56
+ // ---------------------------------------------------------------------- */
57
+ // output ostream methods
58
+ // ---------------------------------------------------------------------- */
59
+
60
+ bool PHRQ_io::
61
+ ofstream_open(std::ostream **os, const char *file_name, std::ios_base::openmode mode)
62
+ {
63
+ std::ofstream *ofs = new std::ofstream(file_name, mode);
64
+ if (ofs && ofs->is_open())
65
+ {
66
+ safe_close(os);
67
+ *os = ofs;
68
+ return true;
69
+ }
70
+ delete ofs;
71
+ return false;
72
+ }
73
+
74
+ /* ---------------------------------------------------------------------- */
75
+ bool PHRQ_io::
76
+ output_open(const char *file_name, std::ios_base::openmode mode)
77
+ /* ---------------------------------------------------------------------- */
78
+ {
79
+ return ofstream_open(&output_ostream, file_name, mode);
80
+ }
81
+ /* ---------------------------------------------------------------------- */
82
+ void PHRQ_io::
83
+ output_flush(void)
84
+ /* ---------------------------------------------------------------------- */
85
+ {
86
+ if (output_ostream)
87
+ {
88
+ output_ostream->flush();
89
+ }
90
+ }
91
+ /* ---------------------------------------------------------------------- */
92
+ void PHRQ_io::
93
+ output_close(void)
94
+ /* ---------------------------------------------------------------------- */
95
+ {
96
+ safe_close(&output_ostream);
97
+ }
98
+ /* ---------------------------------------------------------------------- */
99
+ void PHRQ_io::
100
+ output_msg(const char * str)
101
+ /* ---------------------------------------------------------------------- */
102
+ {
103
+ if (output_ostream != NULL && output_on)
104
+ {
105
+ (*output_ostream) << str;
106
+ }
107
+ //output_flush();
108
+ }
109
+ // ---------------------------------------------------------------------- */
110
+ // log ostream methods
111
+ // ---------------------------------------------------------------------- */
112
+ bool PHRQ_io::
113
+ log_open(const char *file_name, std::ios_base::openmode mode)
114
+ /* ---------------------------------------------------------------------- */
115
+ {
116
+ return ofstream_open(&log_ostream, file_name, mode);
117
+ }
118
+ /* ---------------------------------------------------------------------- */
119
+ void PHRQ_io::
120
+ log_flush(void)
121
+ /* ---------------------------------------------------------------------- */
122
+ {
123
+ if (log_ostream)
124
+ {
125
+ log_ostream->flush();
126
+ }
127
+ }
128
+ /* ---------------------------------------------------------------------- */
129
+ void PHRQ_io::
130
+ log_close(void)
131
+ /* ---------------------------------------------------------------------- */
132
+ {
133
+ safe_close(&log_ostream);
134
+ }
135
+ /* ---------------------------------------------------------------------- */
136
+ void PHRQ_io::
137
+ log_msg(const char * str)
138
+ /* ---------------------------------------------------------------------- */
139
+ {
140
+ if (log_ostream != NULL && log_on)
141
+ {
142
+ (*log_ostream) << str;
143
+ }
144
+ }
145
+ // ---------------------------------------------------------------------- */
146
+ // punch ostream methods
147
+ // ---------------------------------------------------------------------- */
148
+ bool PHRQ_io::
149
+ punch_open(const char *file_name, std::ios_base::openmode mode, int n_user)
150
+ /* ---------------------------------------------------------------------- */
151
+ {
152
+ return ofstream_open(&punch_ostream, file_name, mode);
153
+ }
154
+ /* ---------------------------------------------------------------------- */
155
+ void PHRQ_io::
156
+ punch_flush(void)
157
+ /* ---------------------------------------------------------------------- */
158
+ {
159
+ if (punch_ostream)
160
+ {
161
+ punch_ostream->flush();
162
+ }
163
+ }
164
+ /* ---------------------------------------------------------------------- */
165
+ void PHRQ_io::
166
+ punch_close(void)
167
+ /* ---------------------------------------------------------------------- */
168
+ {
169
+ safe_close(&punch_ostream);
170
+ }
171
+ /* ---------------------------------------------------------------------- */
172
+ void PHRQ_io::
173
+ punch_msg(const char * str)
174
+ /* ---------------------------------------------------------------------- */
175
+ {
176
+ if (punch_ostream != NULL && punch_on)
177
+ {
178
+ (*punch_ostream) << str;
179
+ }
180
+ }
181
+ // ---------------------------------------------------------------------- */
182
+ // error file methods
183
+ // ---------------------------------------------------------------------- */
184
+ #ifdef ERROR_OSTREAM
185
+ /* ---------------------------------------------------------------------- */
186
+ bool PHRQ_io::
187
+ error_open(const char *file_name, std::ios_base::openmode mode)
188
+ /* ---------------------------------------------------------------------- */
189
+ {
190
+ if (file_name != NULL)
191
+ {
192
+ if (!ofstream_open(&error_ostream, file_name, mode))
193
+ {
194
+ #if !defined(R_SO)
195
+ error_ostream = &std::cerr;
196
+ #endif
197
+ return false;
198
+ }
199
+ }
200
+ else
201
+ {
202
+ #if !defined(R_SO)
203
+ error_ostream = &std::cerr;
204
+ #endif
205
+ }
206
+ return true;
207
+ }
208
+ /* ---------------------------------------------------------------------- */
209
+ void PHRQ_io::
210
+ error_flush(void)
211
+ /* ---------------------------------------------------------------------- */
212
+ {
213
+ if (error_ostream)
214
+ {
215
+ error_ostream->flush();
216
+ }
217
+ }
218
+ /* ---------------------------------------------------------------------- */
219
+ void PHRQ_io::
220
+ error_close(void)
221
+ /* ---------------------------------------------------------------------- */
222
+ {
223
+ safe_close(&error_ostream);
224
+ }
225
+ /* ---------------------------------------------------------------------- */
226
+ void PHRQ_io::
227
+ error_msg(const char *err_str, bool stop)
228
+ /* ---------------------------------------------------------------------- */
229
+ {
230
+
231
+ io_error_count++;
232
+ if (error_ostream != NULL && error_on)
233
+ {
234
+ //(*error_ostream) << err_str;
235
+ screen_msg(err_str);
236
+ error_flush();
237
+ }
238
+ if (stop)
239
+ {
240
+ if (error_ostream != NULL && error_on)
241
+ {
242
+ //(*error_ostream) << "Stopping.\n";
243
+ screen_msg("Stopping.\n");
244
+ error_ostream->flush();
245
+ }
246
+ output_msg("Stopping.\n");
247
+ log_msg("Stopping.\n");
248
+
249
+ throw PhreeqcStop();
250
+ }
251
+ }
252
+ /* ---------------------------------------------------------------------- */
253
+ void PHRQ_io::
254
+ warning_msg(const char *err_str)
255
+ /* ---------------------------------------------------------------------- */
256
+ {
257
+ if (error_ostream != NULL && error_on)
258
+ {
259
+ //(*error_ostream) << err_str << "\n";
260
+ std::string err_stdstr(err_str);
261
+ err_stdstr.append("\n");
262
+ screen_msg(err_stdstr.c_str());
263
+ error_ostream->flush();
264
+ }
265
+ std::ostringstream warn_str;
266
+ warn_str << err_str << "\n";
267
+ log_msg(warn_str.str().c_str());
268
+ log_flush();
269
+ output_msg(warn_str.str().c_str());
270
+ output_flush();
271
+ }
272
+ /* ---------------------------------------------------------------------- */
273
+ void PHRQ_io::
274
+ screen_msg(const char * str)
275
+ /* ---------------------------------------------------------------------- */
276
+ {
277
+ if (error_ostream != NULL && screen_on)
278
+ {
279
+ (*error_ostream) << str;
280
+ }
281
+ }
282
+ #else
283
+ /* ---------------------------------------------------------------------- */
284
+ bool PHRQ_io::
285
+ error_open(const char *file_name, const char * mode)
286
+ /* ---------------------------------------------------------------------- */
287
+ {
288
+ if (file_name != NULL)
289
+ {
290
+ if ((error_file = fopen(file_name, mode)) == NULL)
291
+ {
292
+ error_file = stderr;
293
+ return false;
294
+ }
295
+ }
296
+ else
297
+ {
298
+ error_file = stderr;
299
+ }
300
+ return true;
301
+ }
302
+ /* ---------------------------------------------------------------------- */
303
+ void PHRQ_io::
304
+ error_flush(void)
305
+ /* ---------------------------------------------------------------------- */
306
+ {
307
+ if (error_file)
308
+ {
309
+ fflush(error_file);
310
+ }
311
+ }
312
+ /* ---------------------------------------------------------------------- */
313
+ void PHRQ_io::
314
+ error_close(void)
315
+ /* ---------------------------------------------------------------------- */
316
+ {
317
+ safe_close(&error_file);
318
+ }
319
+ /* ---------------------------------------------------------------------- */
320
+ void PHRQ_io::
321
+ error_msg(const char *err_str, bool stop)
322
+ /* ---------------------------------------------------------------------- */
323
+ {
324
+
325
+ io_error_count++;
326
+ if (error_file != NULL && error_on)
327
+ {
328
+ //(*error_file) << err_str;
329
+ screen_msg(err_str);
330
+ error_flush();
331
+ }
332
+ if (stop)
333
+ {
334
+ if (error_file != NULL && error_on)
335
+ {
336
+ //(*error_file) << "Stopping.\n";
337
+ screen_msg("Stopping.\n");
338
+ fflush(error_file);
339
+ }
340
+ output_msg("Stopping.\n");
341
+ log_msg("Stopping.\n");
342
+ }
343
+ }
344
+ /* ---------------------------------------------------------------------- */
345
+ void PHRQ_io::
346
+ warning_msg(const char *err_str)
347
+ /* ---------------------------------------------------------------------- */
348
+ {
349
+ if (error_file != NULL && error_on)
350
+ {
351
+ //(*error_file) << err_str << "\n";
352
+ std::string err_stdstr(err_str);
353
+ err_stdstr.append("\n");
354
+ screen_msg(err_stdstr.c_str());
355
+ error_flush();
356
+ }
357
+ std::ostringstream warn_str;
358
+ warn_str << err_str << "\n";
359
+ log_msg(warn_str.str().c_str());
360
+ log_flush();
361
+ output_msg(warn_str.str().c_str());
362
+ output_flush();
363
+ }
364
+ /* ---------------------------------------------------------------------- */
365
+ void PHRQ_io::
366
+ screen_msg(const char * str)
367
+ /* ---------------------------------------------------------------------- */
368
+ {
369
+ std::string stdstr(str);
370
+ if (error_file != NULL && screen_on)
371
+ {
372
+ fprintf(error_file, "%s", str);
373
+ }
374
+ }
375
+ #endif
376
+ // ---------------------------------------------------------------------- */
377
+ // dump ostream methods
378
+ // ---------------------------------------------------------------------- */
379
+ /* ---------------------------------------------------------------------- */
380
+ bool PHRQ_io::
381
+ dump_open(const char *file_name, std::ios_base::openmode mode)
382
+ /* ---------------------------------------------------------------------- */
383
+ {
384
+ return ofstream_open(&dump_ostream, file_name, mode);
385
+ }
386
+ /* ---------------------------------------------------------------------- */
387
+ void PHRQ_io::
388
+ dump_flush(void)
389
+ /* ---------------------------------------------------------------------- */
390
+ {
391
+ if (dump_ostream)
392
+ {
393
+ dump_ostream->flush();
394
+ }
395
+ }
396
+ /* ---------------------------------------------------------------------- */
397
+ void PHRQ_io::
398
+ dump_close(void)
399
+ /* ---------------------------------------------------------------------- */
400
+ {
401
+ safe_close(&dump_ostream);
402
+ }
403
+ /* ---------------------------------------------------------------------- */
404
+ void PHRQ_io::
405
+ dump_msg(const char * str)
406
+ /* ---------------------------------------------------------------------- */
407
+ {
408
+ if (dump_ostream != NULL && dump_on)
409
+ {
410
+ (*dump_ostream) << str;
411
+ }
412
+ }
413
+ int PHRQ_io::
414
+ getc(void)
415
+ {
416
+ if (std::istream* is = get_istream())
417
+ {
418
+ int n = is->get();
419
+ if (n == 13 && is->peek() == 10)
420
+ {
421
+ n = is->get();
422
+ }
423
+ return n;
424
+ }
425
+ return EOF;
426
+ }
427
+
428
+ /* ---------------------------------------------------------------------- */
429
+ void PHRQ_io::
430
+ fpunchf(const char *name, const char *format, double d)
431
+ /* ---------------------------------------------------------------------- */
432
+ {
433
+ if (punch_ostream != NULL && punch_on)
434
+ {
435
+ fpunchf_helper(punch_ostream, format, d);
436
+ }
437
+ }
438
+ /* ---------------------------------------------------------------------- */
439
+ void PHRQ_io::
440
+ fpunchf(const char *name, const char *format, char * s)
441
+ /* ---------------------------------------------------------------------- */
442
+ {
443
+ if (punch_ostream != NULL && punch_on)
444
+ {
445
+ fpunchf_helper(punch_ostream, format, s);
446
+ }
447
+ }
448
+ /* ---------------------------------------------------------------------- */
449
+ void PHRQ_io::
450
+ fpunchf(const char *name, const char *format, int d)
451
+ /* ---------------------------------------------------------------------- */
452
+ {
453
+ if (punch_ostream != NULL && punch_on)
454
+ {
455
+ fpunchf_helper(punch_ostream, format, d);
456
+ }
457
+ }
458
+ /* ---------------------------------------------------------------------- */
459
+ void PHRQ_io::
460
+ fpunchf_helper(std::ostream *os, const char *format, ...)
461
+ /* ---------------------------------------------------------------------- */
462
+ {
463
+ if (os)
464
+ {
465
+ const size_t STACK_MAX = 2048;
466
+ char stack_buffer[STACK_MAX];
467
+
468
+ va_list args;
469
+ va_start(args, format);
470
+ int j = ::vsnprintf(stack_buffer, STACK_MAX, format, args);
471
+ bool success = (j >= 0 && j < (int) STACK_MAX);
472
+ va_end(args);
473
+
474
+ if (success)
475
+ {
476
+ (*os) << stack_buffer;
477
+ }
478
+ else
479
+ {
480
+ size_t alloc_buffer_size = STACK_MAX * 2;
481
+ char *alloc_buffer = new char[alloc_buffer_size];
482
+ do
483
+ {
484
+ va_list args;
485
+ va_start(args, format);
486
+ j = ::vsnprintf(alloc_buffer, alloc_buffer_size, format, args);
487
+ success = (j >= 0 && j < (int) alloc_buffer_size);
488
+ va_end(args);
489
+ if (!success)
490
+ {
491
+ delete[] alloc_buffer;
492
+ alloc_buffer_size *= 2;
493
+ alloc_buffer = new char[alloc_buffer_size];
494
+ }
495
+ }
496
+ while (!success);
497
+
498
+ (*os) << alloc_buffer;
499
+ delete[] alloc_buffer;
500
+ }
501
+ }
502
+ }
503
+ /* ---------------------------------------------------------------------- */
504
+ void PHRQ_io::
505
+ fpunchf_helper(std::string *str, const char *format, ...)
506
+ /* ---------------------------------------------------------------------- */
507
+ {
508
+ if (str)
509
+ {
510
+ const size_t STACK_MAX = 2048;
511
+ char stack_buffer[STACK_MAX];
512
+
513
+ va_list args;
514
+ va_start(args, format);
515
+ int j = ::vsnprintf(stack_buffer, STACK_MAX, format, args);
516
+ bool success = (j >= 0 && j < (int) STACK_MAX);
517
+ va_end(args);
518
+
519
+ if (success)
520
+ {
521
+ (*str) += stack_buffer;
522
+ }
523
+ else
524
+ {
525
+ size_t alloc_buffer_size = STACK_MAX * 2;
526
+ char *alloc_buffer = new char[alloc_buffer_size];
527
+ do
528
+ {
529
+ va_list args;
530
+ va_start(args, format);
531
+ j = ::vsnprintf(alloc_buffer, alloc_buffer_size, format, args);
532
+ success = (j >= 0 && j < (int) alloc_buffer_size);
533
+ va_end(args);
534
+ if (!success)
535
+ {
536
+ delete[] alloc_buffer;
537
+ alloc_buffer_size *= 2;
538
+ alloc_buffer = new char[alloc_buffer_size];
539
+ }
540
+ }
541
+ while (!success);
542
+
543
+ (*str) += alloc_buffer;
544
+ delete[] alloc_buffer;
545
+ }
546
+ }
547
+ }
548
+
549
+ /* ---------------------------------------------------------------------- */
550
+ void PHRQ_io::fpunchf_end_row(const char *format)
551
+ /* ---------------------------------------------------------------------- */
552
+ {
553
+ //NOOP for Phreeqc
554
+ }
555
+ /* ---------------------------------------------------------------------- */
556
+ void PHRQ_io::
557
+ close_ostreams(void)
558
+ /* ---------------------------------------------------------------------- */
559
+ {
560
+ std::set<std::ostream *> streams;
561
+
562
+ streams.insert(output_ostream);
563
+ streams.insert(log_ostream);
564
+ // streams.insert(punch_ostream); // Should be deleted in ~SelectedOutput
565
+ #ifdef ERROR_OSTREAM
566
+ streams.insert(error_ostream);
567
+ #else
568
+ safe_close(&error_file);
569
+ #endif
570
+ streams.insert(dump_ostream);
571
+
572
+ std::set<std::ostream *>::iterator it = streams.begin();
573
+ for (; it != streams.end(); it++)
574
+ {
575
+ std::ostream * x = *it;
576
+ safe_close(&x);
577
+ }
578
+
579
+ output_ostream = NULL;
580
+ log_ostream = NULL;
581
+ punch_ostream = NULL;
582
+ #ifdef ERROR_OSTREAM
583
+ error_ostream = NULL;
584
+ #else
585
+ error_file = NULL;
586
+ #endif
587
+ dump_ostream = NULL;
588
+ }
589
+ //safe_close is static method
590
+ /* ---------------------------------------------------------------------- */
591
+ void PHRQ_io::
592
+ safe_close(std::ostream **stream_ptr)
593
+ /* ---------------------------------------------------------------------- */
594
+ {
595
+ if (
596
+ #if !defined(R_SO)
597
+ *stream_ptr != &std::cerr &&
598
+ *stream_ptr != &std::cout &&
599
+ *stream_ptr != &std::clog &&
600
+ #endif
601
+ *stream_ptr != NULL)
602
+ {
603
+ delete *stream_ptr;
604
+ *stream_ptr = NULL;
605
+ }
606
+ }
607
+ void PHRQ_io::
608
+ safe_close(FILE **file_ptr)
609
+ /* ---------------------------------------------------------------------- */
610
+ {
611
+ if (
612
+ #if !defined(R_SO)
613
+ *file_ptr != stderr &&
614
+ *file_ptr != stdout &&
615
+ *file_ptr != stdin &&
616
+ #endif
617
+ *file_ptr != NULL)
618
+ {
619
+ fclose(*file_ptr);
620
+ *file_ptr = NULL;
621
+ }
622
+ }
623
+ /* ---------------------------------------------------------------------- */
624
+ void PHRQ_io::
625
+ echo_msg(const char * str)
626
+ /* ---------------------------------------------------------------------- */
627
+ {
628
+ if (echo_on)
629
+ {
630
+ switch (this->echo_destination)
631
+ {
632
+ case ECHO_LOG:
633
+ log_msg(str);
634
+ break;
635
+ case ECHO_OUTPUT:
636
+ output_msg(str);
637
+ break;
638
+ }
639
+ }
640
+ }
641
+
642
+ std::istream * PHRQ_io::
643
+ get_istream()
644
+ {
645
+ if (istream_list.size() > 0)
646
+ {
647
+ return istream_list.front();
648
+ }
649
+ else
650
+ {
651
+ return NULL;
652
+ }
653
+ }
654
+ void PHRQ_io::
655
+ push_istream(std::istream * cookie, bool auto_delete)
656
+ {
657
+ istream_list.push_front(cookie);
658
+ delete_istream_list.push_front(auto_delete);
659
+ }
660
+ void PHRQ_io::
661
+ clear_istream(void)
662
+ {
663
+ while (istream_list.size() > 0)
664
+ {
665
+ pop_istream();
666
+ }
667
+ }
668
+ void PHRQ_io::
669
+ pop_istream()
670
+ {
671
+ if (istream_list.size() > 0)
672
+ {
673
+ if (delete_istream_list.front())
674
+ {
675
+ delete istream_list.front();
676
+ }
677
+ istream_list.pop_front();
678
+ delete_istream_list.pop_front();
679
+ }
680
+ }
681
+ /* ---------------------------------------------------------------------- */
682
+ PHRQ_io::LINE_TYPE PHRQ_io::
683
+ get_line(void)
684
+ /* ---------------------------------------------------------------------- */
685
+ {
686
+ /*
687
+ * Read a line from input file put in "line".
688
+ * Copy of input line is stored in "line_save".
689
+ * Characters after # are discarded in line but retained in "line_save"
690
+ *
691
+ * Arguments:
692
+ * fp is file name
693
+ * Returns:
694
+ * EMPTY,
695
+ * EOF,
696
+ * KEYWORD,
697
+ * OK,
698
+ * OPTION
699
+ */
700
+ std::string stdtoken;
701
+ bool continue_loop = true;;
702
+
703
+ PHRQ_io::LINE_TYPE return_value;
704
+ // loop for include files
705
+ for (;;)
706
+ {
707
+ if (this->get_istream() == NULL)
708
+ {
709
+ break;
710
+ }
711
+ return_value = LT_EMPTY;
712
+ while (return_value == LT_EMPTY)
713
+ {
714
+ /*
715
+ * Eliminate all characters after # sign as a comment
716
+ */
717
+ /*
718
+ * Get line, check for eof
719
+ */
720
+ continue_loop = false;
721
+
722
+ if (get_logical_line() == LT_EOF)
723
+ {
724
+ //pop next file
725
+ this->pop_istream();
726
+ continue_loop = true;
727
+ break;
728
+ }
729
+ /*
730
+ * Get long lines
731
+ */
732
+ bool empty = true;
733
+ m_line = m_line_save.substr(0, m_line_save.find_first_of('#'));
734
+ for (unsigned int i = 0; i < m_line.size(); ++i)
735
+ {
736
+ if (!::isspace(m_line[i]))
737
+ {
738
+ empty = false;
739
+ break;
740
+ }
741
+ }
742
+
743
+ if (this->accumulate)
744
+ {
745
+ this->accumulated.append(m_line_save);
746
+ this->accumulated.append("\n");
747
+ }
748
+ //
749
+ // New line character encountered
750
+ //
751
+ return_value = (empty ? LT_EMPTY : LT_OK);
752
+
753
+ }
754
+ if (continue_loop) continue;
755
+ //
756
+ // Determine return_value
757
+ //
758
+ if (return_value == LT_OK)
759
+ {
760
+ if (check_key(m_line.begin(), m_line.end()))
761
+ {
762
+ return_value = LT_KEYWORD;
763
+ }
764
+ else
765
+ {
766
+ std::string::iterator beg = m_line.begin();
767
+ std::string::iterator end = m_line.end();
768
+ std::string token;
769
+ CParser::copy_token(token, beg, end);
770
+
771
+ if (token.size() > 1 && token[0] == '-' &&::isalpha(token[1]))
772
+ {
773
+ return_value = LT_OPTION;
774
+ }
775
+ }
776
+ }
777
+
778
+ // add new include file to stack
779
+ std::string::iterator beg = m_line.begin();
780
+ std::string::iterator end = m_line.end();
781
+ CParser::copy_token(stdtoken, beg, end);
782
+ std::transform(stdtoken.begin(), stdtoken.end(), stdtoken.begin(), ::tolower);
783
+ if ((strstr(stdtoken.c_str(),"include$") == stdtoken.c_str()) ||
784
+ (strstr(stdtoken.c_str(),"include_file") == stdtoken.c_str()))
785
+ {
786
+ std::string file_name;
787
+ file_name.assign(beg, end);
788
+ file_name = trim(file_name);
789
+
790
+ if (file_name.size() > 0)
791
+ {
792
+ std::ifstream *next_stream = new std::ifstream(file_name.c_str(), std::ios_base::in);
793
+ if (!next_stream->is_open())
794
+ {
795
+ std::ostringstream errstr;
796
+ errstr << "\n*********** Could not open include file " << file_name
797
+ <<".\n Please, write the full path to this file. ***********\n\n";
798
+ delete next_stream;
799
+ #if defined(PHREEQCI_GUI)
800
+ warning_msg(errstr.str().c_str());
801
+ continue;
802
+ #else
803
+ output_msg(errstr.str().c_str());
804
+ output_flush();
805
+ error_msg(errstr.str().c_str(), OT_STOP);
806
+ #endif
807
+ }
808
+ else
809
+ {
810
+ this->push_istream(next_stream);
811
+ std::ostringstream errstr;
812
+ errstr << "\n\tReading data from " << file_name <<" ...\n";
813
+ output_msg(errstr.str().c_str());
814
+ }
815
+ continue;
816
+ }
817
+ }
818
+ return return_value;
819
+ }
820
+ m_next_keyword = Keywords::KEY_END;
821
+ return LT_EOF;
822
+ }
823
+
824
+ /**
825
+ Reads input stream until end of line, ";", or eof
826
+ stores characters in line_save
827
+
828
+ returns:
829
+ EOF on empty line on end of file or
830
+ OK otherwise
831
+ */
832
+ PHRQ_io::LINE_TYPE PHRQ_io::
833
+ get_logical_line(void)
834
+ {
835
+ int j;
836
+ unsigned int pos;
837
+ char c;
838
+
839
+ m_line_save.erase(m_line_save.begin(), m_line_save.end()); // m_line_save.clear();
840
+ while ((j = getc()) != EOF)
841
+ {
842
+ c = (char) j;
843
+ if (c == '#')
844
+ {
845
+ // ignore all chars after # until newline
846
+ do
847
+ {
848
+ c = (char) j;
849
+ if (c == '\n')
850
+ {
851
+ break;
852
+ }
853
+ m_line_save += c;
854
+ }
855
+ while ((j = getc()) != EOF);
856
+ }
857
+ if (c == ';')
858
+ break;
859
+ if (c == '\n')
860
+ {
861
+ break;
862
+ }
863
+ if (c == '\\')
864
+ {
865
+ pos = (int) m_line_save.size();
866
+ m_line_save += c;
867
+ while ((j = getc()) != EOF)
868
+ {
869
+ c = (char) j;
870
+ if (c == '\\')
871
+ {
872
+ pos = (int) m_line_save.size();
873
+ m_line_save += c;
874
+ continue;
875
+ }
876
+ if (c == '\n')
877
+ {
878
+ // remove '\\'
879
+ m_line_save = m_line_save.substr(0,pos);
880
+ break;
881
+ }
882
+ m_line_save += c;
883
+ if (!::isspace(j))
884
+ break;
885
+ }
886
+ }
887
+ else
888
+ {
889
+ m_line_save += c;
890
+ }
891
+ }
892
+ if (j == std::char_traits < char >::eof() && m_line_save.size() == 0)
893
+ {
894
+ return (LT_EOF);
895
+ }
896
+ return (LT_OK);
897
+ }
898
+
899
+ bool PHRQ_io::
900
+ check_key(std::string::iterator begin, std::string::iterator end)
901
+ {
902
+ std::string lowercase;
903
+ CParser::copy_token(lowercase, begin, end);
904
+ std::transform(lowercase.begin(), lowercase.end(), lowercase.begin(),
905
+ tolower);
906
+
907
+ m_next_keyword = Keywords::Keyword_search(lowercase);
908
+ if (m_next_keyword == Keywords::KEY_NONE)
909
+ {
910
+ return false;
911
+ }
912
+ return true;
913
+ }
914
+