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Add error testing for C-API
1 parent 3035fe1 commit 3bc784a

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Lines changed: 210 additions & 98 deletions

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‎test/api/example.c‎

Lines changed: 210 additions & 98 deletions
Original file line numberDiff line numberDiff line change
@@ -13,109 +13,221 @@
1313
*
1414
* You should have received a copy of the GNU Lesser General Public License
1515
* along with dftd4. If not, see <https://www.gnu.org/licenses/>.
16-
**/
16+
**/
1717

1818
#include <stdio.h>
1919
#include <stdlib.h>
2020

2121
#include "dftd4.h"
2222

23-
int main (void)
23+
static inline void
24+
show_error(dftd4_error error)
2425
{
25-
int const natoms = 7;
26-
int const nat_sq = natoms * natoms;
27-
int const nat3 = natoms * 3;
28-
int const nat3_sq = nat3 * nat3;
29-
int const attyp[7] = {6,6,6,1,1,1,1};
30-
double const coord[21] =
31-
{0.00000000000000, 0.00000000000000,-1.79755622305860,
32-
0.00000000000000, 0.00000000000000, 0.95338756106749,
33-
0.00000000000000, 0.00000000000000, 3.22281255790261,
34-
-0.96412815539807,-1.66991895015711,-2.53624948351102,
35-
-0.96412815539807, 1.66991895015711,-2.53624948351102,
36-
1.92825631079613, 0.00000000000000,-2.53624948351102,
37-
0.00000000000000, 0.00000000000000, 5.23010455462158};
38-
double energy;
39-
double sigma[9];
40-
double* pair_disp2;
41-
double* pair_disp3;
42-
double* gradient;
43-
double* hessian;
44-
double* c6;
45-
46-
47-
pair_disp2 = (double*) malloc(nat_sq * sizeof(double));
48-
pair_disp3 = (double*) malloc(nat_sq * sizeof(double));
49-
gradient = (double*) malloc(nat3 * sizeof(double));
50-
hessian = (double*) malloc(nat3_sq * sizeof(double));
51-
c6 = (double*) malloc(nat_sq * sizeof(double));
52-
53-
54-
if (dftd4_get_version() <= 0) {return 1;}
55-
56-
dftd4_error error;
57-
dftd4_structure mol;
58-
dftd4_model disp;
59-
dftd4_param param;
60-
61-
error = dftd4_new_error();
62-
if (!error) {return 1;}
63-
64-
mol = dftd4_new_structure(error, natoms, attyp, coord, NULL, NULL, NULL);
65-
if (dftd4_check_error(error)) {return 1;};
66-
if (!mol) {return 1;}
67-
68-
disp = dftd4_new_d4_model(error, mol);
69-
if (dftd4_check_error(error)) {return 1;}
70-
if (!disp) {return 1;}
71-
72-
// C6 coefficients
73-
dftd4_get_properties(error, mol, disp, NULL, NULL, c6, NULL);
74-
if (dftd4_check_error(error)) {return 1;}
75-
76-
// PBE-D4
77-
param = dftd4_new_rational_damping(error, 1.0, 0.95948085, 0.0, 0.38574991, 4.80688534, 16.0);
78-
if (dftd4_check_error(error)) {return 1;}
79-
if (!param) {return 1;}
80-
81-
dftd4_get_dispersion(error, mol, disp, param, &energy, NULL, NULL);
82-
if (dftd4_check_error(error)) {return 1;}
83-
dftd4_get_dispersion(error, mol, disp, param, &energy, gradient, sigma);
84-
if (dftd4_check_error(error)) {return 1;}
85-
dftd4_get_numerical_hessian(error, mol, disp, param, hessian);
86-
if (dftd4_check_error(error)) {return 1;}
87-
88-
dftd4_get_pairwise_dispersion(error, mol, disp, param, pair_disp2, pair_disp3);
89-
if (dftd4_check_error(error)) {return 1;}
90-
dftd4_delete(param);
91-
92-
// DSD-BLYP-D4-ATM
93-
param = dftd4_load_rational_damping(error, "dsdblyp", true);
94-
if (dftd4_check_error(error)) {return 1;}
95-
if (!param) {return 1;}
96-
97-
dftd4_get_dispersion(error, mol, disp, param, &energy, NULL, NULL);
98-
if (dftd4_check_error(error)) {return 1;}
99-
dftd4_get_dispersion(error, mol, disp, param, &energy, gradient, sigma);
100-
if (dftd4_check_error(error)) {return 1;}
101-
dftd4_get_numerical_hessian(error, mol, disp, param, hessian);
102-
if (dftd4_check_error(error)) {return 1;}
103-
dftd4_delete(param);
104-
105-
dftd4_delete(disp);
106-
dftd4_delete(mol);
107-
dftd4_delete(error);
108-
109-
free(pair_disp2);
110-
free(pair_disp3);
111-
free(gradient);
112-
free(hessian);
113-
free(c6);
114-
115-
if (param) {return 1;}
116-
if (disp) {return 1;}
117-
if (mol) {return 1;}
118-
if (error) {return 1;}
119-
120-
return 0;
26+
char message[512];
27+
dftd4_get_error(error, message, NULL);
28+
printf("[Message] %s\n", message);
29+
}
30+
31+
int test_uninitialized_error(void)
32+
{
33+
printf("Start test: uninitialized error\n");
34+
dftd4_error error = NULL;
35+
return dftd4_check_error(error) ? 0 : 1;
36+
}
37+
38+
int test_uninitialized_structure(void)
39+
{
40+
printf("Start test: uninitialized structure\n");
41+
dftd4_error error = NULL;
42+
dftd4_structure mol = NULL;
43+
44+
error = dftd4_new_error();
45+
46+
double xyz[6] = { 0.0 };
47+
dftd4_update_structure(error, mol, xyz, NULL);
48+
if (!dftd4_check_error(error))
49+
goto unexpected;
50+
51+
show_error(error);
52+
53+
dftd4_delete(error);
54+
return 0;
55+
56+
unexpected:
57+
printf("[Fatal] Unexpected pass for unititalized-structure test\n");
58+
dftd4_delete(error);
59+
return 1;
60+
}
61+
62+
int test_example(void)
63+
{
64+
printf("Start test: example\n");
65+
int const natoms = 7;
66+
int const nat_sq = natoms * natoms;
67+
int const nat3 = natoms * 3;
68+
int const nat3_sq = nat3 * nat3;
69+
int const attyp[7] = { 6, 6, 6, 1, 1, 1, 1 };
70+
double const coord[21] = {
71+
+0.00000000000000, +0.00000000000000, -1.79755622305860,
72+
+0.00000000000000, +0.00000000000000, +0.95338756106749,
73+
+0.00000000000000, +0.00000000000000, +3.22281255790261,
74+
-0.96412815539807, -1.66991895015711, -2.53624948351102,
75+
-0.96412815539807, +1.66991895015711, -2.53624948351102,
76+
+1.92825631079613, +0.00000000000000, -2.53624948351102,
77+
+0.00000000000000, +0.00000000000000, +5.23010455462158 };
78+
double energy;
79+
double sigma[9];
80+
double* pair_disp2;
81+
double* pair_disp3;
82+
double* gradient;
83+
double* hessian;
84+
double* c6;
85+
86+
pair_disp2 = (double*)malloc(nat_sq * sizeof(double));
87+
pair_disp3 = (double*)malloc(nat_sq * sizeof(double));
88+
gradient = (double*)malloc(nat3 * sizeof(double));
89+
hessian = (double*)malloc(nat3_sq * sizeof(double));
90+
c6 = (double*)malloc(nat_sq * sizeof(double));
91+
92+
if (dftd4_get_version() <= 0) {
93+
goto err;
94+
}
95+
96+
dftd4_error error;
97+
dftd4_structure mol;
98+
dftd4_model disp;
99+
dftd4_param param;
100+
101+
error = dftd4_new_error();
102+
if (!error) {
103+
goto err;
104+
}
105+
106+
mol = dftd4_new_structure(error, natoms, attyp, coord, NULL, NULL, NULL);
107+
if (dftd4_check_error(error)) {
108+
goto err;
109+
};
110+
if (!mol) {
111+
goto err;
112+
}
113+
114+
disp = dftd4_new_d4_model(error, mol);
115+
if (dftd4_check_error(error)) {
116+
goto err;
117+
}
118+
if (!disp) {
119+
goto err;
120+
}
121+
122+
// C6 coefficients
123+
dftd4_get_properties(error, mol, disp, NULL, NULL, c6, NULL);
124+
if (dftd4_check_error(error)) {
125+
goto err;
126+
}
127+
128+
// PBE-D4
129+
param = dftd4_new_rational_damping(error, 1.0, 0.95948085, 0.0, 0.38574991, 4.80688534, 16.0);
130+
if (dftd4_check_error(error)) {
131+
goto err;
132+
}
133+
if (!param) {
134+
goto err;
135+
}
136+
137+
dftd4_get_dispersion(error, mol, disp, param, &energy, NULL, NULL);
138+
if (dftd4_check_error(error)) {
139+
goto err;
140+
}
141+
dftd4_get_dispersion(error, mol, disp, param, &energy, gradient, sigma);
142+
if (dftd4_check_error(error)) {
143+
goto err;
144+
}
145+
dftd4_get_numerical_hessian(error, mol, disp, param, hessian);
146+
if (dftd4_check_error(error)) {
147+
goto err;
148+
}
149+
150+
dftd4_get_pairwise_dispersion(error, mol, disp, param, pair_disp2, pair_disp3);
151+
if (dftd4_check_error(error)) {
152+
goto err;
153+
}
154+
dftd4_delete(param);
155+
156+
// DSD-BLYP-D4-ATM
157+
param = dftd4_load_rational_damping(error, "dsdblyp", true);
158+
if (dftd4_check_error(error)) {
159+
goto err;
160+
}
161+
if (!param) {
162+
goto err;
163+
}
164+
165+
dftd4_get_dispersion(error, mol, disp, param, &energy, NULL, NULL);
166+
if (dftd4_check_error(error)) {
167+
goto err;
168+
}
169+
dftd4_get_dispersion(error, mol, disp, param, &energy, gradient, sigma);
170+
if (dftd4_check_error(error)) {
171+
goto err;
172+
}
173+
dftd4_get_numerical_hessian(error, mol, disp, param, hessian);
174+
if (dftd4_check_error(error)) {
175+
goto err;
176+
}
177+
dftd4_delete(param);
178+
179+
dftd4_delete(disp);
180+
dftd4_delete(mol);
181+
dftd4_delete(error);
182+
183+
if (param) {
184+
goto err;
185+
}
186+
if (disp) {
187+
goto err;
188+
}
189+
if (mol) {
190+
goto err;
191+
}
192+
if (error) {
193+
goto err;
194+
}
195+
196+
free(pair_disp2);
197+
free(pair_disp3);
198+
free(gradient);
199+
free(hessian);
200+
free(c6);
201+
202+
return 0;
203+
204+
err:
205+
if (dftd4_check_error(error)) {
206+
char message[512];
207+
dftd4_get_error(error, message, NULL);
208+
printf("[Fatal] %s\n", message);
209+
}
210+
211+
dftd4_delete(param);
212+
dftd4_delete(disp);
213+
dftd4_delete(mol);
214+
dftd4_delete(error);
215+
216+
free(pair_disp2);
217+
free(pair_disp3);
218+
free(gradient);
219+
free(hessian);
220+
free(c6);
221+
222+
return 1;
223+
}
224+
225+
int main(void)
226+
{
227+
int stat = 0;
228+
stat += test_uninitialized_error();
229+
stat += test_uninitialized_structure();
230+
stat += test_example();
231+
232+
return stat == 0 ? EXIT_SUCCESS : EXIT_FAILURE;
121233
}

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