ForceAnnealing_goodresults
ForceAnnealing_tocheck
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[0b990d] | 1 | //
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| 2 | // unittest.cc
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| 3 | //
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| 4 |
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| 5 | #include <util/misc/units.h>
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| 6 | #include <util/misc/formio.h>
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| 7 |
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| 8 | #include <util/state/state.h>
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| 9 | #include <util/state/stateout.h>
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| 10 | static void (sc::SavableState::*force_state_link)(sc::StateOut&)
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| 11 | = &sc::SavableState::save_state;
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| 12 | #include <util/state/linkage.h>
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| 13 |
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| 14 | using namespace std;
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| 15 | using namespace sc;
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| 16 |
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| 17 | //////////////////////////////////////////////////////////////////////
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| 18 | // Unit conversion test program
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| 19 |
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| 20 | int main(int argc, char **argv) {
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| 21 | const char *unitstr = "kcal/mol";
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| 22 |
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| 23 | if (argc == 2) {
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| 24 | unitstr = argv[1];
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| 25 | }
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| 26 | else if (argc != 1) {
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| 27 | cerr << "One argument, the unit to be converted, must be given" << endl;
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| 28 | abort();
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| 29 | }
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| 30 |
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| 31 | Ref<Units> unit = new Units(unitstr);
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| 32 | cout << indent << "Conversion between " << unit->string_rep() << " and atomic units:" << endl;
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| 33 | cout << setprecision(10);
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| 34 | cout << indent << "From atomic units: " << unit->from_atomic_units() << endl;
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| 35 | cout << indent << "To atomic units: " << unit->to_atomic_units() << endl;
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| 36 |
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| 37 | return 0;
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| 38 |
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| 39 | }
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| 40 |
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| 41 |
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| 42 | // Local Variables:
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| 43 | // mode: c++
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| 44 | // c-file-style: "CLJ"
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| 45 | // End:
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