1 //
2 // File: MPQC_SimpleDriver_Impl.cc
3 // Symbol: MPQC.SimpleDriver-v0.2
4 // Symbol Type: class
5 // Babel Version: 0.10.2
6 // Description: Server-side implementation for MPQC.SimpleDriver
7 //
8 // WARNING: Automatically generated; only changes within splicers preserved
9 //
10 // babel-version = 0.10.2
11 //
12 #include "MPQC_SimpleDriver_Impl.hh"
13
14 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._includes)
15 #include <iostream>
16 #include <iomanip>
17 #include <fstream>
18 #include <unistd.h>
19 #include <cstdio>
20
21 using namespace std;
22 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._includes)
23
24 // user-defined constructor.
_ctor()25 void MPQC::SimpleDriver_impl::_ctor() {
26 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._ctor)
27 // Insert-Code-Here {MPQC.SimpleDriver._ctor} (constructor)
28 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._ctor)
29 }
30
31 // user-defined destructor.
_dtor()32 void MPQC::SimpleDriver_impl::_dtor() {
33 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._dtor)
34 // Insert-Code-Here {MPQC.SimpleDriver._dtor} (destructor)
35 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._dtor)
36 }
37
38 // static class initializer.
_load()39 void MPQC::SimpleDriver_impl::_load() {
40 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._load)
41 // Insert-Code-Here {MPQC.SimpleDriver._load} (class initialization)
42 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._load)
43 }
44
45 // user-defined static methods: (none)
46
47 // user-defined non-static methods:
48 /**
49 * Starts up a component presence in the calling framework.
50 * @param Svc the component instance's handle on the framework world.
51 * Contracts concerning Svc and setServices:
52 *
53 * The component interaction with the CCA framework
54 * and Ports begins on the call to setServices by the framework.
55 *
56 * This function is called exactly once for each instance created
57 * by the framework.
58 *
59 * The argument Svc will never be nil/null.
60 *
61 * Those uses ports which are automatically connected by the framework
62 * (so-called service-ports) may be obtained via getPort during
63 * setServices.
64 */
65 void
setServices(::gov::cca::Services services)66 MPQC::SimpleDriver_impl::setServices (
67 /* in */ ::gov::cca::Services services )
68 throw (
69 ::gov::cca::CCAException
70 ){
71 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver.setServices)
72
73 services_ = services;
74 if (services_._is_nil()) return;
75
76 try {
77 services_.addProvidesPort(self, "go","gov.cca.ports.GoPort",
78 0);
79 services_.registerUsesPort("ModelFactory", "Chemistry.QC.ModelFactory",
80 0);
81 }
82 catch (gov::cca::CCAException e) {
83 std::cout << "Error using services: "
84 << e.getNote() << std::endl;
85 }
86
87 // setup parameters
88 try {
89
90 if (services_._not_nil()) {
91 gov::cca::TypeMap tm = services_.createTypeMap();
92 services_.registerUsesPort("classicParam",
93 "gov.cca.ParameterPortFactoryService",tm);
94 gov::cca::Port p = services_.getPort("classicParam");
95 ccaffeine::ports::PortTranslator portX = p;
96 if(portX._not_nil()) {
97 classic::gov::cca::Port *cp
98 =static_cast<classic::gov::cca::Port*>(portX.getClassicPort());
99 if(!cp) {
100 std::cout << "Couldn't get classic port" << std::endl;
101 return;
102 }
103
104 ConfigurableParameterFactory *cpf
105 = dynamic_cast<ConfigurableParameterFactory *>(cp);
106 ConfigurableParameterPort *pp = setup_parameters(cpf);
107 classic::gov::cca::Port *clscp
108 = dynamic_cast<classic::gov::cca::Port*>(pp);
109 if (!clscp) {
110 std::cout << "Couldn't cast to classic::gov::cca::Port"
111 << std::endl;
112 }
113 void *vp = static_cast<void*>(clscp);
114 ccaffeine::ports::PortTranslator provideX
115 = ccaffeine::ports::PortTranslator::createFromClassic(vp);
116
117 services_.addProvidesPort(provideX,
118 "configure", "ParameterPort", tm);
119
120 services_.releasePort("classicParam");
121 services_.unregisterUsesPort("classicParam");
122 }
123 }
124
125 }
126 catch(std::exception& e) {
127 std::cout << "Exception caught: " << e.what() << std::endl;
128 }
129
130 return;
131
132 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver.setServices)
133 }
134
135 /**
136 * Execute some encapsulated functionality on the component.
137 * Return 0 if ok, -1 if internal error but component may be
138 * used further, and -2 if error so severe that component cannot
139 * be further used safely.
140 */
141 int32_t
go()142 MPQC::SimpleDriver_impl::go ()
143 throw ()
144
145 {
146 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver.go)
147
148 std::cout << "\nSIMPLE CHEMISTRY COMPONENT DRIVER\n";
149 std::cout << "----------------------------------\n";
150
151 std::cout << "SIMPLE DRIVER: getting model factory\n";
152 factory_ = services_.getPort("ModelFactory");
153 if (factory_._is_nil()) {
154 std::cout << "didn't get a model factory\n";
155 abort();
156 }
157
158 std::cout << "SIMPLE DRIVER: getting model\n";
159 model_ = factory_.get_model();
160 if (model_._is_nil()) {
161 std::cout << "error getting model\n";
162 abort();
163 }
164
165 std::cout << "SIMPLE DRIVER: getting molecule\n";
166 molecule_ = model_.get_molecule();
167 if (molecule_._is_nil()) {
168 std::cout << "error getting molecule\n";
169 abort();
170 }
171
172 do_grad_ = grad_param_->value;
173
174 std::cout << "SIMPLE DRIVER: Evaluating energy\n";
175 int num_coord = molecule_.get_n_atom() * 3;
176 sidl::array<double> coor = molecule_.get_coor();
177 double energy = model_.get_energy();
178
179 sidl::array<double> cartg;
180 if(do_grad_){
181 std::cout << "SIMPLE DRIVER: Evaluating gradient\n";
182 cartg = model_.get_gradient();
183 }
184
185 // log some results, used for validation
186 char *init_dir = getenv("CCACHEM_RESULTS_DIR");
187 if (init_dir) {
188 chdir(init_dir);
189 ofstream outfile( "results.txt" );
190 outfile << setprecision(9)
191 << setiosflags( ios::showpoint | ios::fixed);
192 if(outfile) {
193 outfile << "FINAL GEOMETRY:\n";
194 for(int i=0; i<num_coord; i+=3) {
195 outfile << setw(20) << coor.get(i)
196 << setw(20) << coor.get(i+1)
197 << setw(20) << coor.get(i+2)
198 << endl;
199 }
200 outfile << endl;
201
202 outfile << "FINAL ENERGY:\n";
203 outfile << setw(20) << energy << "\n\n";
204
205 if( do_grad_ ) {
206 outfile << "FINAL GRADIENT:\n";
207 for(int i=0; i<num_coord; i+=3) {
208 outfile << setw(20) << cartg.get(i)
209 << setw(20) << cartg.get(i+1)
210 << setw(20) << cartg.get(i+2)
211 << endl;
212 }
213 outfile << endl;
214 }
215
216 }
217 else
218 cout << "\n\nCouldn't open results.txt for writing\n\n";
219 outfile.close();
220 }
221 else
222 cout << "\n\nCCACHEM_RESULTS_DIR environment variable not found,\n"
223 << " don't know where to log results\n\n";
224
225 if(model_._not_nil())
226 model_.finalize();
227 if(factory_._not_nil())
228 factory_.finalize();
229 services_.releasePort("ModelFactory");
230
231 return 0;
232
233 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver.go)
234 }
235
236
237 // DO-NOT-DELETE splicer.begin(MPQC.SimpleDriver._misc)
238
239 ConfigurableParameterPort *
setup_parameters(ConfigurableParameterFactory * cpf)240 MPQC::SimpleDriver_impl::setup_parameters(ConfigurableParameterFactory *cpf)
241 {
242 ConfigurableParameterPort * pp = cpf->createConfigurableParameterPort();
243
244 pp->setBatchTitle("PortTranslatorStarter Configuration");
245 pp->setGroupName("IntegralTest Input");
246
247 grad_param_ = new BoolParameter("do_gradient",
248 "Perform gradient evaluation",
249 "do_gradient",0);
250 pp->addRequest(grad_param_);
251
252 return pp;
253 }
254
255 // DO-NOT-DELETE splicer.end(MPQC.SimpleDriver._misc)
256
257