diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index 77b33797c..06f4356b0 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -151,6 +151,13 @@ Spectral_geometryPacking: - release ################################################################################################### +Post_AverageDown: + stage: postprocessing + script: averageDown/test.py + except: + - master + - release + Post_General: stage: postprocessing script: PostProcessing/test.py @@ -193,6 +200,13 @@ Post_ParaviewRelated: - master - release +Post_OrientationConversion: + stage: postprocessing + script: OrientationConversion/test.py + except: + - master + - release + ################################################################################################### Compile_Spectral_Intel: stage: compilePETScIntel @@ -243,6 +257,13 @@ Compile_Intel_Prepare: - release ################################################################################################### +Thermal: + stage: spectral + script: Thermal/test.py + except: + - master + - release + Spectral_PackedGeometry: stage: spectral script: Spectral_PackedGeometry/test.py @@ -343,13 +364,6 @@ Phenopowerlaw_singleSlip: - master - release -HybridIA: - stage: spectral - script: HybridIA/test.py - except: - - master - - release - TextureComponents: stage: spectral script: TextureComponents/test.py @@ -423,14 +437,6 @@ SpectralExample: only: - development -AbaqusExample: - stage: example - script: - - module load $IntelAbaqus $Abaqus - - Abaqus_example/test.py - only: - - development - ################################################################################################### SpectralRuntime: stage: performance diff --git a/CMakeLists.txt b/CMakeLists.txt index f742034e2..3aa49cd7a 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -47,7 +47,7 @@ linker: # CMake will execute each target in the ${petsc_config_makefile} # to acquire corresponding PETSc Variables. -find_program (MAKE_EXECUTABLE NAMES make gmake) +find_program (MAKE_EXECUTABLE NAMES gmake make) # Find the PETSc includes directory settings execute_process (COMMAND ${MAKE_EXECUTABLE} --no-print-directory -f ${petsc_config_makefile} "includes" RESULT_VARIABLE PETSC_INCLUDES_RETURN diff --git a/PRIVATE b/PRIVATE index 48ce603a2..89b236013 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 48ce603a2525d9b428f1bccb56eb958d231036cb +Subproject commit 89b2360137e9a69a65f7f583fccb245ed9aeb6a6 diff --git a/VERSION b/VERSION index 59c13ecfd..7664f22a5 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.2-933-ge9bf0824 +v2.0.2-976-gde4873e9 diff --git a/examples/AbaqusStandard/Job_sx-px.inp b/examples/AbaqusStandard/Job_sx-px.inp deleted file mode 100644 index 12890dfdc..000000000 --- a/examples/AbaqusStandard/Job_sx-px.inp +++ /dev/null @@ -1,2832 +0,0 @@ -*Heading - stauchen -** Job name: Job_sx-px Model name: Model-1 -** Generated by: Abaqus/CAE 6.9-1 -*Preprint, echo=NO, model=NO, history=NO, contact=NO -** 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677, 678 -569, 779, 740, 759, 768, 714, 675, 694, 703 -570, 760, 764, 738, 775, 695, 699, 673, 710 -571, 762, 749, 752, 765, 697, 684, 687, 700 -572, 765, 752, 753, 766, 700, 687, 688, 701 -573, 753, 754, 777, 766, 688, 689, 712, 701 -574, 750, 763, 755, 756, 685, 698, 690, 691 -575, 764, 760, 779, 770, 699, 695, 714, 705 -576, 755, 763, 777, 754, 690, 698, 712, 689 -577, 769, 770, 779, 768, 704, 705, 714, 703 -578, 765, 766, 770, 769, 700, 701, 705, 704 -579, 772, 771, 747, 757, 707, 706, 682, 692 -580, 722, 721, 771, 772, 657, 656, 706, 707 -581, 773, 774, 730, 729, 708, 709, 665, 664 -582, 775, 732, 731, 776, 710, 667, 666, 711 -583, 780, 767, 761, 762, 715, 702, 696, 697 -*Nset, nset=Part-sx__PickedSet5, generate - 1, 780, 1 -*Elset, elset=Part-sx__PickedSet5, generate - 1, 583, 1 -** Section: Section-sx -*Solid Section, elset=Part-sx__PickedSet5, material=Material-sx -, -** ---------------------------------------------------------------- -** -** PART INSTANCE: Part-px -** -*System 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- 985, 1335, 1349, 1355, 1348, 1270, 1284, 1290, 1283 - 986, 1353, 1344, 1343, 1352, 1288, 1279, 1278, 1287 - 987, 1302, 1301, 1339, 1338, 1237, 1236, 1274, 1273 - 988, 1351, 1362, 1348, 1355, 1286, 1297, 1283, 1290 - 989, 1352, 1365, 1354, 1353, 1287, 1300, 1289, 1288 - 990, 1341, 1340, 1322, 1321, 1276, 1275, 1257, 1256 - 991, 1324, 1325, 1364, 1345, 1259, 1260, 1299, 1280 - 992, 1343, 1344, 1327, 1328, 1278, 1279, 1262, 1263 - 993, 1364, 1325, 1344, 1353, 1299, 1260, 1279, 1288 - 994, 1345, 1349, 1323, 1360, 1280, 1284, 1258, 1295 - 995, 1347, 1334, 1337, 1350, 1282, 1269, 1272, 1285 - 996, 1350, 1337, 1338, 1351, 1285, 1272, 1273, 1286 - 997, 1338, 1339, 1362, 1351, 1273, 1274, 1297, 1286 - 998, 1335, 1348, 1340, 1341, 1270, 1283, 1275, 1276 - 999, 1349, 1345, 1364, 1355, 1284, 1280, 1299, 1290 -1000, 1340, 1348, 1362, 1339, 1275, 1283, 1297, 1274 -1001, 1354, 1355, 1364, 1353, 1289, 1290, 1299, 1288 -1002, 1350, 1351, 1355, 1354, 1285, 1286, 1290, 1289 -1003, 1357, 1356, 1332, 1342, 1292, 1291, 1267, 1277 -1004, 1307, 1306, 1356, 1357, 1242, 1241, 1291, 1292 -1005, 1358, 1359, 1315, 1314, 1293, 1294, 1250, 1249 -1006, 1360, 1317, 1316, 1361, 1295, 1252, 1251, 1296 -1007, 1365, 1352, 1346, 1347, 1300, 1287, 1281, 1282 -1008, 1382, 1425, 1388, 1383, 1317, 1360, 1323, 1318 -1009, 1380, 1424, 1426, 1381, 1315, 1359, 1361, 1316 -1010, 1390, 1389, 1423, 1391, 1325, 1324, 1358, 1326 -1011, 1401, 1400, 1385, 1384, 1336, 1335, 1320, 1319 -1012, 1405, 1404, 1366, 1387, 1340, 1339, 1301, 1322 -1013, 1397, 1411, 1428, 1407, 1332, 1346, 1363, 1342 -1014, 1407, 1395, 1396, 1422, 1342, 1330, 1331, 1357 -1015, 1428, 1408, 1393, 1394, 1363, 1343, 1328, 1329 -1016, 1419, 1430, 1412, 1415, 1354, 1365, 1347, 1350 -1017, 1428, 1411, 1417, 1408, 1363, 1346, 1352, 1343 -1018, 1391, 1392, 1409, 1390, 1326, 1327, 1344, 1325 -1019, 1388, 1401, 1384, 1383, 1323, 1336, 1319, 1318 -1020, 1394, 1395, 1407, 1428, 1329, 1330, 1342, 1363 -1021, 1398, 1411, 1397, 1421, 1333, 1346, 1332, 1356 -1022, 1398, 1399, 1412, 1411, 1333, 1334, 1347, 1346 -1023, 1388, 1414, 1400, 1401, 1323, 1349, 1335, 1336 -1024, 1389, 1410, 1425, 1426, 1324, 1345, 1360, 1361 -1025, 1371, 1370, 1398, 1421, 1306, 1305, 1333, 1356 -1026, 1379, 1378, 1391, 1423, 1314, 1313, 1326, 1358 -1027, 1424, 1423, 1389, 1426, 1359, 1358, 1324, 1361 -1028, 1378, 1377, 1392, 1391, 1313, 1312, 1327, 1326 -1029, 1377, 1376, 1393, 1392, 1312, 1311, 1328, 1327 -1030, 1376, 1375, 1394, 1393, 1311, 1310, 1329, 1328 -1031, 1375, 1374, 1395, 1394, 1310, 1309, 1330, 1329 -1032, 1374, 1373, 1396, 1395, 1309, 1308, 1331, 1330 -1033, 1373, 1372, 1422, 1396, 1308, 1307, 1357, 1331 -1034, 1399, 1398, 1370, 1369, 1334, 1333, 1305, 1304 -1035, 1369, 1368, 1402, 1399, 1304, 1303, 1337, 1334 -1036, 1368, 1367, 1403, 1402, 1303, 1302, 1338, 1337 -1037, 1406, 1386, 1385, 1400, 1341, 1321, 1320, 1335 -1038, 1400, 1414, 1420, 1413, 1335, 1349, 1355, 1348 -1039, 1418, 1409, 1408, 1417, 1353, 1344, 1343, 1352 -1040, 1367, 1366, 1404, 1403, 1302, 1301, 1339, 1338 -1041, 1416, 1427, 1413, 1420, 1351, 1362, 1348, 1355 -1042, 1417, 1430, 1419, 1418, 1352, 1365, 1354, 1353 -1043, 1406, 1405, 1387, 1386, 1341, 1340, 1322, 1321 -1044, 1389, 1390, 1429, 1410, 1324, 1325, 1364, 1345 -1045, 1408, 1409, 1392, 1393, 1343, 1344, 1327, 1328 -1046, 1429, 1390, 1409, 1418, 1364, 1325, 1344, 1353 -1047, 1410, 1414, 1388, 1425, 1345, 1349, 1323, 1360 -1048, 1412, 1399, 1402, 1415, 1347, 1334, 1337, 1350 -1049, 1415, 1402, 1403, 1416, 1350, 1337, 1338, 1351 -1050, 1403, 1404, 1427, 1416, 1338, 1339, 1362, 1351 -1051, 1400, 1413, 1405, 1406, 1335, 1348, 1340, 1341 -1052, 1414, 1410, 1429, 1420, 1349, 1345, 1364, 1355 -1053, 1405, 1413, 1427, 1404, 1340, 1348, 1362, 1339 -1054, 1419, 1420, 1429, 1418, 1354, 1355, 1364, 1353 -1055, 1415, 1416, 1420, 1419, 1350, 1351, 1355, 1354 -1056, 1422, 1421, 1397, 1407, 1357, 1356, 1332, 1342 -1057, 1372, 1371, 1421, 1422, 1307, 1306, 1356, 1357 -1058, 1423, 1424, 1380, 1379, 1358, 1359, 1315, 1314 -1059, 1425, 1382, 1381, 1426, 1360, 1317, 1316, 1361 -1060, 1430, 1417, 1411, 1412, 1365, 1352, 1346, 1347 -1061, 1447, 1490, 1453, 1448, 1382, 1425, 1388, 1383 -1062, 1445, 1489, 1491, 1446, 1380, 1424, 1426, 1381 -1063, 1455, 1454, 1488, 1456, 1390, 1389, 1423, 1391 -1064, 1466, 1465, 1450, 1449, 1401, 1400, 1385, 1384 -1065, 1470, 1469, 1431, 1452, 1405, 1404, 1366, 1387 -1066, 1462, 1476, 1493, 1472, 1397, 1411, 1428, 1407 -1067, 1472, 1460, 1461, 1487, 1407, 1395, 1396, 1422 -1068, 1493, 1473, 1458, 1459, 1428, 1408, 1393, 1394 -1069, 1484, 1495, 1477, 1480, 1419, 1430, 1412, 1415 -1070, 1493, 1476, 1482, 1473, 1428, 1411, 1417, 1408 -1071, 1456, 1457, 1474, 1455, 1391, 1392, 1409, 1390 -1072, 1453, 1466, 1449, 1448, 1388, 1401, 1384, 1383 -1073, 1459, 1460, 1472, 1493, 1394, 1395, 1407, 1428 -1074, 1463, 1476, 1462, 1486, 1398, 1411, 1397, 1421 -1075, 1463, 1464, 1477, 1476, 1398, 1399, 1412, 1411 -1076, 1453, 1479, 1465, 1466, 1388, 1414, 1400, 1401 -1077, 1454, 1475, 1490, 1491, 1389, 1410, 1425, 1426 -1078, 1436, 1435, 1463, 1486, 1371, 1370, 1398, 1421 -1079, 1444, 1443, 1456, 1488, 1379, 1378, 1391, 1423 -1080, 1489, 1488, 1454, 1491, 1424, 1423, 1389, 1426 -1081, 1443, 1442, 1457, 1456, 1378, 1377, 1392, 1391 -1082, 1442, 1441, 1458, 1457, 1377, 1376, 1393, 1392 -1083, 1441, 1440, 1459, 1458, 1376, 1375, 1394, 1393 -1084, 1440, 1439, 1460, 1459, 1375, 1374, 1395, 1394 -1085, 1439, 1438, 1461, 1460, 1374, 1373, 1396, 1395 -1086, 1438, 1437, 1487, 1461, 1373, 1372, 1422, 1396 -1087, 1464, 1463, 1435, 1434, 1399, 1398, 1370, 1369 -1088, 1434, 1433, 1467, 1464, 1369, 1368, 1402, 1399 -1089, 1433, 1432, 1468, 1467, 1368, 1367, 1403, 1402 -1090, 1471, 1451, 1450, 1465, 1406, 1386, 1385, 1400 -1091, 1465, 1479, 1485, 1478, 1400, 1414, 1420, 1413 -1092, 1483, 1474, 1473, 1482, 1418, 1409, 1408, 1417 -1093, 1432, 1431, 1469, 1468, 1367, 1366, 1404, 1403 -1094, 1481, 1492, 1478, 1485, 1416, 1427, 1413, 1420 -1095, 1482, 1495, 1484, 1483, 1417, 1430, 1419, 1418 -1096, 1471, 1470, 1452, 1451, 1406, 1405, 1387, 1386 -1097, 1454, 1455, 1494, 1475, 1389, 1390, 1429, 1410 -1098, 1473, 1474, 1457, 1458, 1408, 1409, 1392, 1393 -1099, 1494, 1455, 1474, 1483, 1429, 1390, 1409, 1418 -1100, 1475, 1479, 1453, 1490, 1410, 1414, 1388, 1425 -1101, 1477, 1464, 1467, 1480, 1412, 1399, 1402, 1415 -1102, 1480, 1467, 1468, 1481, 1415, 1402, 1403, 1416 -1103, 1468, 1469, 1492, 1481, 1403, 1404, 1427, 1416 -1104, 1465, 1478, 1470, 1471, 1400, 1413, 1405, 1406 -1105, 1479, 1475, 1494, 1485, 1414, 1410, 1429, 1420 -1106, 1470, 1478, 1492, 1469, 1405, 1413, 1427, 1404 -1107, 1484, 1485, 1494, 1483, 1419, 1420, 1429, 1418 -1108, 1480, 1481, 1485, 1484, 1415, 1416, 1420, 1419 -1109, 1487, 1486, 1462, 1472, 1422, 1421, 1397, 1407 -1110, 1437, 1436, 1486, 1487, 1372, 1371, 1421, 1422 -1111, 1488, 1489, 1445, 1444, 1423, 1424, 1380, 1379 -1112, 1490, 1447, 1446, 1491, 1425, 1382, 1381, 1426 -1113, 1495, 1482, 1476, 1477, 1430, 1417, 1411, 1412 -1114, 1512, 1555, 1518, 1513, 1447, 1490, 1453, 1448 -1115, 1510, 1554, 1556, 1511, 1445, 1489, 1491, 1446 -1116, 1520, 1519, 1553, 1521, 1455, 1454, 1488, 1456 -1117, 1531, 1530, 1515, 1514, 1466, 1465, 1450, 1449 -1118, 1535, 1534, 1496, 1517, 1470, 1469, 1431, 1452 -1119, 1527, 1541, 1558, 1537, 1462, 1476, 1493, 1472 -1120, 1537, 1525, 1526, 1552, 1472, 1460, 1461, 1487 -1121, 1558, 1538, 1523, 1524, 1493, 1473, 1458, 1459 -1122, 1549, 1560, 1542, 1545, 1484, 1495, 1477, 1480 -1123, 1558, 1541, 1547, 1538, 1493, 1476, 1482, 1473 -1124, 1521, 1522, 1539, 1520, 1456, 1457, 1474, 1455 -1125, 1518, 1531, 1514, 1513, 1453, 1466, 1449, 1448 -1126, 1524, 1525, 1537, 1558, 1459, 1460, 1472, 1493 -1127, 1528, 1541, 1527, 1551, 1463, 1476, 1462, 1486 -1128, 1528, 1529, 1542, 1541, 1463, 1464, 1477, 1476 -1129, 1518, 1544, 1530, 1531, 1453, 1479, 1465, 1466 -1130, 1519, 1540, 1555, 1556, 1454, 1475, 1490, 1491 -1131, 1501, 1500, 1528, 1551, 1436, 1435, 1463, 1486 -1132, 1509, 1508, 1521, 1553, 1444, 1443, 1456, 1488 -1133, 1554, 1553, 1519, 1556, 1489, 1488, 1454, 1491 -1134, 1508, 1507, 1522, 1521, 1443, 1442, 1457, 1456 -1135, 1507, 1506, 1523, 1522, 1442, 1441, 1458, 1457 -1136, 1506, 1505, 1524, 1523, 1441, 1440, 1459, 1458 -1137, 1505, 1504, 1525, 1524, 1440, 1439, 1460, 1459 -1138, 1504, 1503, 1526, 1525, 1439, 1438, 1461, 1460 -1139, 1503, 1502, 1552, 1526, 1438, 1437, 1487, 1461 -1140, 1529, 1528, 1500, 1499, 1464, 1463, 1435, 1434 -1141, 1499, 1498, 1532, 1529, 1434, 1433, 1467, 1464 -1142, 1498, 1497, 1533, 1532, 1433, 1432, 1468, 1467 -1143, 1536, 1516, 1515, 1530, 1471, 1451, 1450, 1465 -1144, 1530, 1544, 1550, 1543, 1465, 1479, 1485, 1478 -1145, 1548, 1539, 1538, 1547, 1483, 1474, 1473, 1482 -1146, 1497, 1496, 1534, 1533, 1432, 1431, 1469, 1468 -1147, 1546, 1557, 1543, 1550, 1481, 1492, 1478, 1485 -1148, 1547, 1560, 1549, 1548, 1482, 1495, 1484, 1483 -1149, 1536, 1535, 1517, 1516, 1471, 1470, 1452, 1451 -1150, 1519, 1520, 1559, 1540, 1454, 1455, 1494, 1475 -1151, 1538, 1539, 1522, 1523, 1473, 1474, 1457, 1458 -1152, 1559, 1520, 1539, 1548, 1494, 1455, 1474, 1483 -1153, 1540, 1544, 1518, 1555, 1475, 1479, 1453, 1490 -1154, 1542, 1529, 1532, 1545, 1477, 1464, 1467, 1480 -1155, 1545, 1532, 1533, 1546, 1480, 1467, 1468, 1481 -1156, 1533, 1534, 1557, 1546, 1468, 1469, 1492, 1481 -1157, 1530, 1543, 1535, 1536, 1465, 1478, 1470, 1471 -1158, 1544, 1540, 1559, 1550, 1479, 1475, 1494, 1485 -1159, 1535, 1543, 1557, 1534, 1470, 1478, 1492, 1469 -1160, 1549, 1550, 1559, 1548, 1484, 1485, 1494, 1483 -1161, 1545, 1546, 1550, 1549, 1480, 1481, 1485, 1484 -1162, 1552, 1551, 1527, 1537, 1487, 1486, 1462, 1472 -1163, 1502, 1501, 1551, 1552, 1437, 1436, 1486, 1487 -1164, 1553, 1554, 1510, 1509, 1488, 1489, 1445, 1444 -1165, 1555, 1512, 1511, 1556, 1490, 1447, 1446, 1491 -1166, 1560, 1547, 1541, 1542, 1495, 1482, 1476, 1477 -*Nset, nset=Part-px__PickedSet4, generate - 781, 1560, 1 -*Elset, elset=Part-px__PickedSet4, generate - 584, 1166, 1 -** Section: Section-px -*Solid Section, elset=Part-px__PickedSet4, material=Material-px -, -*System -*Nset, nset=_PickedSet12, generate - 716, 780, 1 -*Nset, nset=_PickedSet12, generate -1496, 1560, 1 -*Elset, elset=_PickedSet12, generate - 531, 583, 1 -*Elset, elset=_PickedSet12, generate -1114, 1166, 1 -*Nset, nset=_PickedSet13, generate - 1, 65, 1 -*Nset, nset=_PickedSet13, generate -781, 845, 1 -*Elset, elset=_PickedSet13, generate - 1, 53, 1 -*Elset, elset=_PickedSet13, generate -584, 636, 1 -** -** MATERIALS -** -*Material, name=Material-px -*Depvar - 49, -*User Material, constants=2, unsymm -2.,2. -*Material, name=Material-sx -*Depvar - 49, -*User Material, constants=2, unsymm -1.,1. -** -** BOUNDARY CONDITIONS -** -** Name: unten Type: Displacement/Rotation -*Boundary -_PickedSet13, 1, 1 -_PickedSet13, 2, 2 -_PickedSet13, 3, 3 -_PickedSet13, 4, 4 -_PickedSet13, 5, 5 -_PickedSet13, 6, 6 -** ---------------------------------------------------------------- -** -** STEP: Step-1 -** -*Step, name=Step-1, nlgeom=YES, inc=10000 -drücken -*Static -0.01, 7., 0.0001, 1. -** -** BOUNDARY CONDITIONS -** -** Name: oben Type: Displacement/Rotation -*Boundary -_PickedSet12, 1, 1 -_PickedSet12, 2, 2 -_PickedSet12, 3, 3, -7.5 -_PickedSet12, 4, 4 -_PickedSet12, 5, 5 -_PickedSet12, 6, 6 -** -** OUTPUT REQUESTS -** -*Restart, write, frequency=0 -** -** FIELD OUTPUT: F-Output-1 -** -*Output, field, variable=PRESELECT -** -** HISTORY OUTPUT: H-Output-1 -** -*Output, history, variable=PRESELECT -*End Step diff --git a/examples/AbaqusStandard/SX_PX_compression.cae b/examples/AbaqusStandard/SX_PX_compression.cae deleted file mode 100644 index fed4472b3..000000000 Binary files a/examples/AbaqusStandard/SX_PX_compression.cae and /dev/null differ diff --git a/examples/AbaqusStandard/SX_PX_compression.jnl b/examples/AbaqusStandard/SX_PX_compression.jnl deleted file mode 100644 index 4e33e1fc7..000000000 --- a/examples/AbaqusStandard/SX_PX_compression.jnl +++ /dev/null @@ -1,23 +0,0 @@ -# Save by m.diehl on 2017_12_06-18.38.26; build 2017 2016_09_27-23.54.59 126836 -from abaqus import * -upgradeMdb( - '/nethome/storage/raid4/m.diehl/DAMASK/examples/AbaqusStandard/SX_PX_compression-6.9-1.cae' - , - '/nethome/storage/raid4/m.diehl/DAMASK/examples/AbaqusStandard/SX_PX_compression.cae') -# Save by m.diehl on 2017_12_06-18.38.26; build 2017 2016_09_27-23.54.59 126836 -from part import * -from material import * -from section import * -from assembly import * -from step import * -from interaction import * -from load import * -from mesh import * -from optimization import * -from job import * -from sketch import * -from visualization import * -from connectorBehavior import * -mdb.jobs['Job_sx-px'].setValues(description='compression', userSubroutine= - '$HOME/DAMASK/src/DAMASK_abaqus_std.f') -# Save by m.diehl on 2017_12_06-18.39.44; build 2017 2016_09_27-23.54.59 126836 diff --git a/examples/AbaqusStandard/material.config b/examples/AbaqusStandard/material.config deleted file mode 100644 index 52968f72a..000000000 --- a/examples/AbaqusStandard/material.config +++ /dev/null @@ -1,93 +0,0 @@ -#-------------------# - -#-------------------# - -[dummy] -mech none - -[poly] -mech isostrain -Nconstituents 10 - - - -#-------------------# - -#-------------------# - - -[Aluminum_001] -crystallite 1 -(constituent) phase 1 texture 1 fraction 1.0 - -[Aluminum_10] -crystallite 1 -(constituent) phase 1 texture 2 fraction 1.0 - -#-------------------# - -#-------------------# - -[orientation] -(output) eulerangles -(output) grainrotation # deviation from initial orientation as axis (1-3) and angle in degree (4) - -#-------------------# - -#-------------------# - - -[Aluminum_phenopowerlaw] -# slip only -elasticity hooke -plasticity phenopowerlaw - -(output) resistance_slip -(output) shearrate_slip -(output) resolvedstress_slip -(output) totalshear -(output) resistance_twin -(output) shearrate_twin -(output) resolvedstress_twin -(output) totalvolfrac - -lattice_structure fcc -Nslip 12 -Ntwin 0 - -c11 106.75e9 -c12 60.41e9 -c44 28.34e9 - -gdot0_slip 0.001 -n_slip 20 -tau0_slip 31e6 # per family -tausat_slip 63e6 # per family -a_slip 2.25 -gdot0_twin 0.001 -n_twin 20 -tau0_twin 31e6 # per family -s_pr 0 # push-up factor for slip saturation due to twinning -twin_b 0 -twin_c 0 -twin_d 0 -twin_e 0 -h0_slipslip 75e6 -h0_sliptwin 0 -h0_twinslip 0 -h0_twintwin 0 -interaction_slipslip 1 1 1.4 1.4 1.4 1.4 -interaction_sliptwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -interaction_twinslip 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -interaction_twintwin 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -atol_resistance 1 - - -#-------------------# - -#-------------------# - -[001] -(gauss) phi1 0.000 Phi 45.000 phi2 0.000 scatter 0.000 fraction 1.000 - -[random] diff --git a/examples/AbaqusStandard/numerics.config b/examples/AbaqusStandard/numerics.config deleted file mode 100644 index 47091bf7f..000000000 --- a/examples/AbaqusStandard/numerics.config +++ /dev/null @@ -1 +0,0 @@ -fixed_seed 1697667030 diff --git a/lib/damask/orientation.py b/lib/damask/orientation.py index cec7080e4..d0e549b4b 100644 --- a/lib/damask/orientation.py +++ b/lib/damask/orientation.py @@ -27,15 +27,22 @@ class Rodrigues: # ****************************************************************************************** class Quaternion: - """ + u""" Orientation represented as unit quaternion. - All methods and naming conventions based on http://www.euclideanspace.com/maths/algebra/realNormedAlgebra/quaternions. + All methods and naming conventions based on Rowenhorst_etal2015 + Convention 1: coordinate frames are right-handed + Convention 2: a rotation angle ω is taken to be positive for a counterclockwise rotation + when viewing from the end point of the rotation axis unit vector towards the origin + Convention 3: rotations will be interpreted in the passive sense + Convention 4: Euler angle triplets are implemented using the Bunge convention, + with the angular ranges as [0, 2π],[0, π],[0, 2π] + Convention 5: the rotation angle ω is limited to the interval [0, π] w is the real part, (x, y, z) are the imaginary parts. - Representation of rotation is in ACTIVE form! - (Derived directly or through angleAxis, Euler angles, or active matrix) - Vector "a" (defined in coordinate system "A") is actively rotated to new coordinates "b". + + Vector "a" (defined in coordinate system "A") is passively rotated + resulting in new coordinates "b" when expressed in system "B". b = Q * a b = np.dot(Q.asMatrix(),a) """ @@ -309,10 +316,12 @@ class Quaternion: return np.outer([i for i in self],[i for i in self]) def asMatrix(self): - return np.array( - [[1.0-2.0*(self.y*self.y+self.z*self.z), 2.0*(self.x*self.y-self.z*self.w), 2.0*(self.x*self.z+self.y*self.w)], - [ 2.0*(self.x*self.y+self.z*self.w), 1.0-2.0*(self.x*self.x+self.z*self.z), 2.0*(self.y*self.z-self.x*self.w)], - [ 2.0*(self.x*self.z-self.y*self.w), 2.0*(self.x*self.w+self.y*self.z), 1.0-2.0*(self.x*self.x+self.y*self.y)]]) + qbarhalf = 0.5*(self.w**2 - self.x**2 - self.y**2 - self.z**2) + return 2.0*np.array( + [[ qbarhalf + self.x**2 , self.x*self.y - self.w*self.z, self.x*self.z + self.w*self.y], + [ self.x*self.y + self.w*self.z, qbarhalf + self.y**2 , self.y*self.z - self.w*self.x], + [ self.x*self.z - self.w*self.y, self.y*self.z + self.w*self.x, qbarhalf + self.z**2 ], + ]) def asAngleAxis(self, degrees = False): @@ -335,52 +344,23 @@ class Quaternion: return np.inf*np.ones(3) if self.w == 0.0 else np.array([self.x, self.y, self.z])/self.w def asEulers(self, - type = "bunge", - degrees = False, - standardRange = False): - """ - Orientation as Bunge-Euler angles. + degrees = False): + """Orientation as Bunge-Euler angles.""" + q03 = self.w**2+self.z**2 + q12 = self.x**2+self.y**2 + chi = np.sqrt(q03*q12) + + if abs(chi) < 1e-10 and abs(q12) < 1e-10: + eulers = np.array([math.atan2(-2*self.w*self.z,self.w**2-self.z**2),0,0]) + elif abs(chi) < 1e-10 and abs(q03) < 1e-10: + eulers = np.array([math.atan2( 2*self.x*self.y,self.x**2-self.y**2),np.pi,0]) + else: + eulers = np.array([math.atan2((self.x*self.z-self.w*self.y)/chi,(-self.w*self.x-self.y*self.z)/chi), + math.atan2(2*chi,q03-q12), + math.atan2((self.w*self.y+self.x*self.z)/chi,( self.y*self.z-self.w*self.x)/chi), + ]) - Conversion of ACTIVE rotation to Euler angles taken from: - Melcher, A.; Unser, A.; Reichhardt, M.; Nestler, B.; Poetschke, M.; Selzer, M. - Conversion of EBSD data by a quaternion based algorithm to be used for grain structure simulations - Technische Mechanik 30 (2010) pp 401--413. - """ - angles = [0.0,0.0,0.0] - - if type.lower() == 'bunge' or type.lower() == 'zxz': - if abs(self.x) < 1e-4 and abs(self.y) < 1e-4: - x = self.w**2 - self.z**2 - y = 2.*self.w*self.z - angles[0] = math.atan2(y,x) - elif abs(self.w) < 1e-4 and abs(self.z) < 1e-4: - x = self.x**2 - self.y**2 - y = 2.*self.x*self.y - angles[0] = math.atan2(y,x) - angles[1] = math.pi - else: - chi = math.sqrt((self.w**2 + self.z**2)*(self.x**2 + self.y**2)) - - x = (self.w * self.x - self.y * self.z)/2./chi - y = (self.w * self.y + self.x * self.z)/2./chi - angles[0] = math.atan2(y,x) - - x = self.w**2 + self.z**2 - (self.x**2 + self.y**2) - y = 2.*chi - angles[1] = math.atan2(y,x) - - x = (self.w * self.x + self.y * self.z)/2./chi - y = (self.z * self.x - self.y * self.w)/2./chi - angles[2] = math.atan2(y,x) - - if standardRange: - angles[0] %= 2*math.pi - if angles[1] < 0.0: - angles[1] += math.pi - angles[2] *= -1.0 - angles[2] %= 2*math.pi - - return np.degrees(angles) if degrees else angles + return np.degrees(eulers) if degrees else eulers # # Static constructors @@ -408,7 +388,7 @@ class Quaternion: halfangle = math.atan(np.linalg.norm(rodrigues)) c = math.cos(halfangle) w = c - x,y,z = c*rodrigues + x,y,z = rodrigues/c return cls([w,x,y,z]) @@ -431,24 +411,19 @@ class Quaternion: @classmethod def fromEulers(cls, eulers, - type = 'Bunge', degrees = False): if not isinstance(eulers, np.ndarray): eulers = np.array(eulers,dtype='d') eulers = np.radians(eulers) if degrees else eulers - c = np.cos(0.5 * eulers) - s = np.sin(0.5 * eulers) + sigma = 0.5*(eulers[0]+eulers[2]) + delta = 0.5*(eulers[0]-eulers[2]) + c = np.cos(0.5*eulers[1]) + s = np.sin(0.5*eulers[1]) - if type.lower() == 'bunge' or type.lower() == 'zxz': - w = c[0] * c[1] * c[2] - s[0] * c[1] * s[2] - x = c[0] * s[1] * c[2] + s[0] * s[1] * s[2] - y = - c[0] * s[1] * s[2] + s[0] * s[1] * c[2] - z = c[0] * c[1] * s[2] + s[0] * c[1] * c[2] - else: - w = c[0] * c[1] * c[2] - s[0] * s[1] * s[2] - x = s[0] * s[1] * c[2] + c[0] * c[1] * s[2] - y = s[0] * c[1] * c[2] + c[0] * s[1] * s[2] - z = c[0] * s[1] * c[2] - s[0] * c[1] * s[2] + w = c * np.cos(sigma) + x = -s * np.cos(delta) + y = -s * np.sin(delta) + z = -c * np.sin(sigma) return cls([w,x,y,z]) @@ -460,49 +435,16 @@ class Quaternion: if m.shape != (3,3) and np.prod(m.shape) == 9: m = m.reshape(3,3) - tr = np.trace(m) - if tr > 1e-8: - s = math.sqrt(tr + 1.0)*2.0 + w = 0.5*math.sqrt(1.+m[0,0]+m[1,1]+m[2,2]) + x = 0.5*math.sqrt(1.+m[0,0]-m[1,1]-m[2,2]) + y = 0.5*math.sqrt(1.-m[0,0]+m[1,1]-m[2,2]) + z = 0.5*math.sqrt(1.-m[0,0]-m[1,1]+m[2,2]) - return cls( - [ s*0.25, - (m[2,1] - m[1,2])/s, - (m[0,2] - m[2,0])/s, - (m[1,0] - m[0,1])/s, - ]) + x *= -1 if m[2,1] < m[1,2] else 1 + y *= -1 if m[0,2] < m[2,0] else 1 + z *= -1 if m[1,0] < m[0,1] else 1 - elif m[0,0] > m[1,1] and m[0,0] > m[2,2]: - t = m[0,0] - m[1,1] - m[2,2] + 1.0 - s = 2.0*math.sqrt(t) - - return cls( - [ (m[2,1] - m[1,2])/s, - s*0.25, - (m[0,1] + m[1,0])/s, - (m[2,0] + m[0,2])/s, - ]) - - elif m[1,1] > m[2,2]: - t = -m[0,0] + m[1,1] - m[2,2] + 1.0 - s = 2.0*math.sqrt(t) - - return cls( - [ (m[0,2] - m[2,0])/s, - (m[0,1] + m[1,0])/s, - s*0.25, - (m[1,2] + m[2,1])/s, - ]) - - else: - t = -m[0,0] - m[1,1] + m[2,2] + 1.0 - s = 2.0*math.sqrt(t) - - return cls( - [ (m[1,0] - m[0,1])/s, - (m[2,0] + m[0,2])/s, - (m[1,2] + m[2,1])/s, - s*0.25, - ]) + return cls( np.array([w,x,y,z])/math.sqrt(w**2 + x**2 + y**2 + z**2)) @classmethod @@ -663,7 +605,7 @@ class Symmetry: quaternion, who = []): """List of symmetrically equivalent quaternions based on own symmetry.""" - return [quaternion*q for q in self.symmetryQuats(who)] + return [q*quaternion for q in self.symmetryQuats(who)] def inFZ(self,R): @@ -829,7 +771,7 @@ class Orientation: else: self.quaternion = Quaternion.fromRandom(randomSeed=random) elif isinstance(Eulers, np.ndarray) and Eulers.shape == (3,): # based on given Euler angles - self.quaternion = Quaternion.fromEulers(Eulers,type='bunge',degrees=degrees) + self.quaternion = Quaternion.fromEulers(Eulers,degrees=degrees) elif isinstance(matrix, np.ndarray) : # based on given rotation matrix self.quaternion = Quaternion.fromMatrix(matrix) elif isinstance(angleAxis, np.ndarray) and angleAxis.shape == (4,): # based on given angle and rotation axis @@ -855,16 +797,15 @@ class Orientation: return 'Symmetry: %s\n' % (self.symmetry) + \ 'Quaternion: %s\n' % (self.quaternion) + \ 'Matrix:\n%s\n' % ( '\n'.join(['\t'.join(map(str,self.asMatrix()[i,:])) for i in range(3)]) ) + \ - 'Bunge Eulers / deg: %s' % ('\t'.join(map(str,self.asEulers('bunge',degrees=True))) ) + 'Bunge Eulers / deg: %s' % ('\t'.join(map(str,self.asEulers(degrees=True))) ) def asQuaternion(self): return self.quaternion.asList() def asEulers(self, - type = 'bunge', degrees = False, - standardRange = False): - return self.quaternion.asEulers(type, degrees, standardRange) + ): + return self.quaternion.asEulers(degrees) eulers = property(asEulers) def asRodrigues(self): @@ -912,13 +853,13 @@ class Orientation: """ if self.symmetry != other.symmetry: raise TypeError('disorientation between different symmetry classes not supported yet.') - misQ = self.quaternion.conjugated()*other.quaternion + misQ = other.quaternion*self.quaternion.conjugated() mySymQs = self.symmetry.symmetryQuats() if SST else self.symmetry.symmetryQuats()[:1] # take all or only first sym operation otherSymQs = other.symmetry.symmetryQuats() for i,sA in enumerate(mySymQs): for j,sB in enumerate(otherSymQs): - theQ = sA.conjugated()*misQ*sB + theQ = sB*misQ*sA.conjugated() for k in range(2): theQ.conjugate() breaker = self.symmetry.inFZ(theQ) \ @@ -939,10 +880,10 @@ class Orientation: """Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)""" if SST: # pole requested to be within SST for i,q in enumerate(self.symmetry.equivalentQuaternions(self.quaternion)): # test all symmetric equivalent quaternions - pole = q.conjugated()*axis # align crystal direction to axis + pole = q*axis # align crystal direction to axis if self.symmetry.inSST(pole,proper): break # found SST version else: - pole = self.quaternion.conjugated()*axis # align crystal direction to axis + pole = self.quaternion*axis # align crystal direction to axis return (pole,i if SST else 0) @@ -951,7 +892,7 @@ class Orientation: color = np.zeros(3,'d') for q in self.symmetry.equivalentQuaternions(self.quaternion): - pole = q.conjugated()*axis # align crystal direction to axis + pole = q*axis # align crystal direction to axis inSST,color = self.symmetry.inSST(pole,color=True) if inSST: break diff --git a/processing/post/addMises.py b/processing/post/addMises.py index 55cf6552e..4719c2e35 100755 --- a/processing/post/addMises.py +++ b/processing/post/addMises.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python3 +#!/usr/bin/env python2.7 # -*- coding: UTF-8 no BOM -*- import os,sys,math diff --git a/processing/post/addOrientations.py b/processing/post/addOrientations.py index 22fe80c2e..b4bda4770 100755 --- a/processing/post/addOrientations.py +++ b/processing/post/addOrientations.py @@ -169,7 +169,7 @@ for name in filenames: for output in options.output: if output == 'quaternion': table.data_append(o.asQuaternion()) elif output == 'rodrigues': table.data_append(o.asRodrigues()) - elif output == 'eulers': table.data_append(o.asEulers('Bunge', degrees=options.degrees)) + elif output == 'eulers': table.data_append(o.asEulers(degrees=options.degrees)) outputAlive = table.data_write() # output processed line # ------------------------------------------ output finalization ----------------------------------- diff --git a/processing/post/addSchmidfactors.py b/processing/post/addSchmidfactors.py index be1d49bbd..9c5e9b0b4 100755 --- a/processing/post/addSchmidfactors.py +++ b/processing/post/addSchmidfactors.py @@ -190,27 +190,27 @@ if np.sum(input) != 1: parser.error('needs exactly one input format.') (options.quaternion,4,'quaternion'), ][np.where(input)[0][0]] # select input label that was requested -c_direction = np.zeros((len(slipSystems[options.lattice]),3),'f') -c_normal = np.zeros_like(c_direction) +slip_direction = np.zeros((len(slipSystems[options.lattice]),3),'f') +slip_normal = np.zeros_like(slip_direction) if options.lattice in latticeChoices[:2]: - c_direction = slipSystems[options.lattice][:,:3] - c_normal = slipSystems[options.lattice][:,3:] + slip_direction = slipSystems[options.lattice][:,:3] + slip_normal = slipSystems[options.lattice][:,3:] elif options.lattice == latticeChoices[2]: # convert 4 Miller index notation of hex to orthogonal 3 Miller index notation - for i in range(len(c_direction)): - c_direction[i] = np.array([slipSystems['hex'][i,0]*1.5, + for i in range(len(slip_direction)): + slip_direction[i] = np.array([slipSystems['hex'][i,0]*1.5, (slipSystems['hex'][i,0] + 2.*slipSystems['hex'][i,1])*0.5*np.sqrt(3), slipSystems['hex'][i,3]*options.CoverA, ]) - c_normal[i] = np.array([slipSystems['hex'][i,4], + slip_normal[i] = np.array([slipSystems['hex'][i,4], (slipSystems['hex'][i,4] + 2.*slipSystems['hex'][i,5])/np.sqrt(3), slipSystems['hex'][i,7]/options.CoverA, ]) -c_direction /= np.tile(np.linalg.norm(c_direction,axis=1),(3,1)).T -c_normal /= np.tile(np.linalg.norm(c_normal ,axis=1),(3,1)).T +slip_direction /= np.tile(np.linalg.norm(slip_direction,axis=1),(3,1)).T +slip_normal /= np.tile(np.linalg.norm(slip_normal ,axis=1),(3,1)).T # --- loop over input files ------------------------------------------------------------------------ @@ -244,7 +244,7 @@ for name in filenames: .format( id = i+1, normal = theNormal, direction = theDirection, - ) for i,(theNormal,theDirection) in enumerate(zip(c_normal,c_direction))]) + ) for i,(theNormal,theDirection) in enumerate(zip(slip_normal,slip_direction))]) table.head_write() # ------------------------------------------ process data ------------------------------------------ @@ -262,9 +262,9 @@ for name in filenames: elif inputtype == 'quaternion': o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))),) - rotForce = o.quaternion.conjugated() * force - rotNormal = o.quaternion.conjugated() * normal - table.data_append(np.abs(np.sum(c_direction*rotForce,axis=1) * np.sum(c_normal*rotNormal,axis=1))) + + table.data_append( np.abs( np.sum(slip_direction * (o.quaternion * force) ,axis=1) \ + * np.sum(slip_normal * (o.quaternion * normal),axis=1))) outputAlive = table.data_write() # output processed line # ------------------------------------------ output finalization ----------------------------------- diff --git a/processing/pre/seeds_fromRandom.py b/processing/pre/seeds_fromRandom.py index c1a7cbd4d..6ec221e25 100755 --- a/processing/pre/seeds_fromRandom.py +++ b/processing/pre/seeds_fromRandom.py @@ -127,7 +127,7 @@ options.fraction = np.array(options.fraction) options.grid = np.array(options.grid) gridSize = options.grid.prod() -if options.randomSeed is None: options.randomSeed = int(os.urandom(4).encode('hex'), 16) +if options.randomSeed is None: options.randomSeed = int(os.urandom(4).hex(), 16) np.random.seed(options.randomSeed) # init random generators random.seed(options.randomSeed) diff --git a/src/IO.f90 b/src/IO.f90 index a08f96439..a76959a44 100644 --- a/src/IO.f90 +++ b/src/IO.f90 @@ -33,7 +33,6 @@ module IO IO_write_jobIntFile, & IO_read_realFile, & IO_read_intFile, & - IO_hybridIA, & IO_isBlank, & IO_getTag, & IO_stringPos, & @@ -583,223 +582,6 @@ logical function IO_abaqus_hasNoPart(fileUnit) 620 end function IO_abaqus_hasNoPart #endif -!-------------------------------------------------------------------------------------------------- -!> @brief hybrid IA sampling of ODFfile -!-------------------------------------------------------------------------------------------------- -function IO_hybridIA(Nast,ODFfileName) - use prec, only: & - tol_math_check - - implicit none - integer(pInt), intent(in) :: Nast !< number of samples? - real(pReal), dimension(3,Nast) :: IO_hybridIA - character(len=*), intent(in) :: ODFfileName !< name of ODF file including total path - -!-------------------------------------------------------------------------------------------------- -! math module is not available - real(pReal), parameter :: PI = 3.141592653589793_pReal - real(pReal), parameter :: INRAD = PI/180.0_pReal - - integer(pInt) :: i,j,bin,NnonZero,Nset,Nreps,reps,phi1,Phi,phi2 - integer(pInt), allocatable, dimension(:) :: chunkPos - integer(pInt), dimension(3) :: steps !< number of steps in phi1, Phi, and phi2 direction - integer(pInt), dimension(4) :: columns !< columns in linearODF file where eulerangles and density are located - integer(pInt), dimension(:), allocatable :: binSet - real(pReal) :: center,sum_dV_V,prob,dg_0,C,lowerC,upperC,rnd - real(pReal), dimension(2,3) :: limits !< starting and end values for eulerangles - real(pReal), dimension(3) :: deltas, & !< angular step size in phi1, Phi, and phi2 direction - eulers !< euler angles when reading from file - real(pReal), dimension(:,:,:), allocatable :: dV_V - character(len=65536) :: line, keyword - integer(pInt) :: headerLength - integer(pInt), parameter :: FILEUNIT = 999_pInt - - IO_hybridIA = 0.0_pReal ! initialize return value for case of error - write(6,'(/,a,/)',advance='no') ' Using linear ODF file: '//trim(ODFfileName) - write(6,'(/,a)') ' Eisenlohr et al., Computational Materials Science, 42(4):670–678, 2008' - write(6,'(a)') ' https://doi.org/10.1016/j.commatsci.2007.09.015' - - -!-------------------------------------------------------------------------------------------------- -! parse header of ODF file - call IO_open_file(FILEUNIT,ODFfileName) - headerLength = 0_pInt - line=IO_read(FILEUNIT) - chunkPos = IO_stringPos(line) - keyword = IO_lc(IO_StringValue(line,chunkPos,2_pInt,.true.)) - if (keyword(1:4) == 'head') then - headerLength = IO_intValue(line,chunkPos,1_pInt) + 1_pInt - else - call IO_error(error_ID=156_pInt, ext_msg='no header found') - endif - -!-------------------------------------------------------------------------------------------------- -! figure out columns containing data - do i = 1_pInt, headerLength-1_pInt - line=IO_read(FILEUNIT) - enddo - columns = 0_pInt - chunkPos = IO_stringPos(line) - do i = 1_pInt, chunkPos(1) - select case ( IO_lc(IO_StringValue(line,chunkPos,i,.true.)) ) - case ('phi1') - columns(1) = i - case ('phi') - columns(2) = i - case ('phi2') - columns(3) = i - case ('intensity') - columns(4) = i - end select - enddo - - if (any(columns<1)) call IO_error(error_ID = 156_pInt, ext_msg='could not find expected header') - -!-------------------------------------------------------------------------------------------------- -! determine limits, number of steps and step size - limits(1,1:3) = 721.0_pReal - limits(2,1:3) = -1.0_pReal - steps = 0_pInt - - line=IO_read(FILEUNIT) - do while (trim(line) /= IO_EOF) - chunkPos = IO_stringPos(line) - eulers=[IO_floatValue(line,chunkPos,columns(1)),& - IO_floatValue(line,chunkPos,columns(2)),& - IO_floatValue(line,chunkPos,columns(3))] - steps = steps + merge(1,0,eulers>limits(2,1:3)) - limits(1,1:3) = min(limits(1,1:3),eulers) - limits(2,1:3) = max(limits(2,1:3),eulers) - line=IO_read(FILEUNIT) - enddo - - deltas = (limits(2,1:3)-limits(1,1:3))/real(steps-1_pInt,pReal) - - write(6,'(/,a,/,3(2x,f12.4,1x))',advance='no') ' Starting angles / ° = ',limits(1,1:3) - write(6,'(/,a,/,3(2x,f12.4,1x))',advance='no') ' Ending angles / ° = ',limits(2,1:3) - write(6,'(/,a,/,3(2x,f12.4,1x))',advance='no') ' Angular steps / ° = ',deltas - - if (all(abs(limits(1,1:3)) < tol_math_check)) then - write(6,'(/,a,/)',advance='no') ' assuming vertex centered data' - center = 0.0_pReal ! no need to shift - if (any(mod(int(limits(2,1:3),pInt),90)==0)) & - call IO_error(error_ID = 156_pInt, ext_msg='linear ODF data repeated at right boundary') - else - write(6,'(/,a,/)',advance='no') ' assuming cell centered data' - center = 0.5_pReal ! shift data by half of a bin - endif - - limits = limits*INRAD - deltas = deltas*INRAD - -!-------------------------------------------------------------------------------------------------- -! read in data - allocate(dV_V(steps(3),steps(2),steps(1)),source=0.0_pReal) - sum_dV_V = 0.0_pReal - dg_0 = deltas(1)*deltas(3)*2.0_pReal*sin(deltas(2)/2.0_pReal) - NnonZero = 0_pInt - - call IO_checkAndRewind(FILEUNIT) ! forward - do i = 1_pInt, headerLength - line=IO_read(FILEUNIT) - enddo - - do phi1=1_pInt,steps(1); do Phi=1_pInt,steps(2); do phi2=1_pInt,steps(3) - line=IO_read(FILEUNIT) - chunkPos = IO_stringPos(line) - eulers=[IO_floatValue(line,chunkPos,columns(1)),& ! read in again for consistency check only - IO_floatValue(line,chunkPos,columns(2)),& - IO_floatValue(line,chunkPos,columns(3))]*INRAD - if (any(abs((real([phi1,phi,phi2],pReal) -1.0_pReal + center)*deltas-eulers)>tol_math_check)) & ! check if data is in expected order (phi2 fast) and correct for Fortran starting at 1 - call IO_error(error_ID = 156_pInt, ext_msg='linear ODF data not in expected order') - - prob = IO_floatValue(line,chunkPos,columns(4)) - if (prob > 0.0_pReal) then - NnonZero = NnonZero+1_pInt - sum_dV_V = sum_dV_V+prob - else - prob = 0.0_pReal - endif - dV_V(phi2,Phi,phi1) = prob*dg_0*sin((real(Phi-1_pInt,pReal)+center)*deltas(2)) - enddo; enddo; enddo - close(FILEUNIT) - dV_V = dV_V/sum_dV_V ! normalize to 1 - -!-------------------------------------------------------------------------------------------------- -! now fix bounds - Nset = max(Nast,NnonZero) ! if less than non-zero voxel count requested, sample at least that much - lowerC = 0.0_pReal - upperC = real(Nset, pReal) - - do while (hybridIA_reps(dV_V,steps,upperC) < Nset) - lowerC = upperC - upperC = upperC*2.0_pReal - enddo - -!-------------------------------------------------------------------------------------------------- -! binary search for best C - do - C = (upperC+lowerC)/2.0_pReal - Nreps = hybridIA_reps(dV_V,steps,C) - if (abs(upperC-lowerC) < upperC*1.0e-14_pReal) then - C = upperC - Nreps = hybridIA_reps(dV_V,steps,C) - exit - elseif (Nreps < Nset) then - lowerC = C - elseif (Nreps > Nset) then - upperC = C - else - exit - endif - enddo - - allocate(binSet(Nreps)) - bin = 0_pInt ! bin counter - i = 1_pInt ! set counter - do phi1=1_pInt,steps(1); do Phi=1_pInt,steps(2) ;do phi2=1_pInt,steps(3) - reps = nint(C*dV_V(phi2,Phi,phi1), pInt) - binSet(i:i+reps-1) = bin - bin = bin+1_pInt ! advance bin - i = i+reps ! advance set - enddo; enddo; enddo - - do i=1_pInt,Nast - if (i < Nast) then - call random_number(rnd) - j = nint(rnd*real(Nreps-i,pReal)+real(i,pReal)+0.5_pReal,pInt) - else - j = i - endif - bin = binSet(j) - IO_hybridIA(1,i) = deltas(1)*(real(mod(bin/(steps(3)*steps(2)),steps(1)),pReal)+center) ! phi1 - IO_hybridIA(2,i) = deltas(2)*(real(mod(bin/ steps(3) ,steps(2)),pReal)+center) ! Phi - IO_hybridIA(3,i) = deltas(3)*(real(mod(bin ,steps(3)),pReal)+center) ! phi2 - binSet(j) = binSet(i) - enddo - - contains - !-------------------------------------------------------------------------------------------------- - !> @brief counts hybrid IA repetitions - !-------------------------------------------------------------------------------------------------- - integer(pInt) pure function hybridIA_reps(dV_V,steps,C) - - implicit none - integer(pInt), intent(in), dimension(3) :: steps !< number of bins in Euler space - real(pReal), intent(in), dimension(steps(3),steps(2),steps(1)) :: dV_V !< needs description - real(pReal), intent(in) :: C !< needs description - - integer(pInt) :: phi1,Phi,phi2 - - hybridIA_reps = 0_pInt - do phi1=1_pInt,steps(1); do Phi =1_pInt,steps(2); do phi2=1_pInt,steps(3) - hybridIA_reps = hybridIA_reps+nint(C*dV_V(phi2,Phi,phi1), pInt) - enddo; enddo; enddo - - end function hybridIA_reps - -end function IO_hybridIA - !-------------------------------------------------------------------------------------------------- !> @brief identifies strings without content @@ -1758,7 +1540,6 @@ integer(pInt) function IO_verifyIntValue (string,validChars,myName) validChars, & !< valid characters in string myName !< name of caller function (for debugging) integer(pInt) :: readStatus, invalidWhere - !character(len=len(trim(string))) :: trimmed does not work with ifort 14.0.1 IO_verifyIntValue = 0_pInt @@ -1788,7 +1569,6 @@ real(pReal) function IO_verifyFloatValue (string,validChars,myName) myName !< name of caller function (for debugging) integer(pInt) :: readStatus, invalidWhere - !character(len=len(trim(string))) :: trimmed does not work with ifort 14.0.1 IO_verifyFloatValue = 0.0_pReal diff --git a/src/material.f90 b/src/material.f90 index fc27b0cf4..c9dd28079 100644 --- a/src/material.f90 +++ b/src/material.f90 @@ -169,18 +169,13 @@ module material homogenization_maxNgrains !< max number of grains in any USED homogenization integer(pInt), dimension(:), allocatable, public, protected :: & - material_homogenizationAt, & !< homogenization ID of each element (copy of mesh_homogenizationAt) phase_Nsources, & !< number of source mechanisms active in each phase phase_Nkinematics, & !< number of kinematic mechanisms active in each phase phase_NstiffnessDegradations, & !< number of stiffness degradation mechanisms active in each phase phase_Noutput, & !< number of '(output)' items per phase phase_elasticityInstance, & !< instance of particular elasticity of each phase - phase_plasticityInstance !< instance of particular plasticity of each phase - - integer(pInt), dimension(:), allocatable, public, protected :: & - crystallite_Noutput !< number of '(output)' items per crystallite setting - - integer(pInt), dimension(:), allocatable, public, protected :: & + phase_plasticityInstance, & !< instance of particular plasticity of each phase + crystallite_Noutput, & !< number of '(output)' items per crystallite setting homogenization_Ngrains, & !< number of grains in each homogenization homogenization_Noutput, & !< number of '(output)' items per homogenization homogenization_typeInstance, & !< instance of particular type of each homogenization @@ -189,7 +184,7 @@ module material vacancyflux_typeInstance, & !< instance of particular type of each vacancy flux porosity_typeInstance, & !< instance of particular type of each porosity model hydrogenflux_typeInstance, & !< instance of particular type of each hydrogen flux - microstructure_crystallite !< crystallite setting ID of each microstructure + microstructure_crystallite !< crystallite setting ID of each microstructure ! DEPRECATED !!!! real(pReal), dimension(:), allocatable, public, protected :: & thermal_initialT, & !< initial temperature per each homogenization @@ -198,12 +193,27 @@ module material porosity_initialPhi, & !< initial posority per each homogenization hydrogenflux_initialCh !< initial hydrogen concentration per each homogenization +! NEW MAPPINGS + integer(pInt), dimension(:), allocatable, public, protected :: & + material_homogenizationAt, & !< homogenization ID of each element (copy of mesh_homogenizationAt) + material_homogenizationMemberAt, & !< position of the element within its homogenization instance + material_aggregateAt, & !< aggregate ID of each element FUTURE USE FOR OUTPUT + material_aggregatMemberAt !< position of the element within its aggregate instance FUTURE USE FOR OUTPUT + integer(pInt), dimension(:,:), allocatable, public, protected :: & + material_phaseAt, & !< phase ID of each element + material_phaseMemberAt, & !< position of the element within its phase instance + material_crystalliteAt, & !< crystallite ID of each element CURRENTLY NOT PER CONSTITUTENT + material_crystalliteMemberAt !< position of the element within its crystallite instance CURRENTLY NOT PER CONSTITUTENT +! END NEW MAPPINGS + +! DEPRECATED: use material_phaseAt integer(pInt), dimension(:,:,:), allocatable, public :: & material_phase !< phase (index) of each grain,IP,element -! BEGIN DEPRECATED: use material_homogenizationAt +! DEPRECATED: use material_homogenizationAt integer(pInt), dimension(:,:), allocatable, public :: & material_homog !< homogenization (index) of each IP,element ! END DEPRECATED + type(tPlasticState), allocatable, dimension(:), public :: & plasticState type(tSourceState), allocatable, dimension(:), public :: & @@ -227,10 +237,6 @@ module material microstructure_elemhomo, & !< flag to indicate homogeneous microstructure distribution over element's IPs phase_localPlasticity !< flags phases with local constitutive law - - character(len=65536), dimension(:), allocatable, private :: & - texture_ODFfile !< name of each ODF file - integer(pInt), private :: & microstructure_maxNconstituents, & !< max number of constituents in any phase texture_maxNgauss, & !< max number of Gauss components in any texture @@ -258,11 +264,13 @@ module material logical, dimension(:), allocatable, private :: & homogenization_active +! BEGIN DEPRECATED integer(pInt), dimension(:,:,:), allocatable, public :: phaseAt !< phase ID of every material point (ipc,ip,el) integer(pInt), dimension(:,:,:), allocatable, public :: phasememberAt !< memberID of given phase at every material point (ipc,ip,el) - integer(pInt), dimension(:,:,:), allocatable, public, target :: mappingCrystallite + integer(pInt), dimension(:,:,:), allocatable, public, target :: mappingHomogenization !< mapping from material points to offset in heterogenous state/field - integer(pInt), dimension(:,:), allocatable, public, target :: mappingHomogenizationConst !< mapping from material points to offset in constant state/field + integer(pInt), dimension(:,:), allocatable, private, target :: mappingHomogenizationConst !< mapping from material points to offset in constant state/field +! END DEPRECATED type(tHomogMapping), allocatable, dimension(:), public :: & thermalMapping, & !< mapping for thermal state/fields @@ -368,7 +376,6 @@ subroutine material_init() use mesh, only: & mesh_homogenizationAt, & mesh_NipsPerElem, & - mesh_maxNips, & mesh_NcpElems, & FE_geomtype @@ -378,11 +385,10 @@ subroutine material_init() integer(pInt) :: & g, & !< grain number i, & !< integration point number - e, & !< element number - phase - integer(pInt), dimension(:), allocatable :: ConstitutivePosition - integer(pInt), dimension(:), allocatable :: CrystallitePosition - integer(pInt), dimension(:), allocatable :: HomogenizationPosition + e !< element number + integer(pInt), dimension(:), allocatable :: & + CounterPhase, & + CounterHomogenization myDebug = debug_level(debug_material) @@ -473,30 +479,34 @@ subroutine material_init() call material_populateGrains - allocate(phaseAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) - allocate(phasememberAt ( homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0_pInt) - allocate(mappingHomogenization (2, mesh_maxNips,mesh_NcpElems),source=0_pInt) - allocate(mappingCrystallite (2,homogenization_maxNgrains, mesh_NcpElems),source=0_pInt) - allocate(mappingHomogenizationConst( mesh_maxNips,mesh_NcpElems),source=1_pInt) +! BEGIN DEPRECATED + allocate(phaseAt ( homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt) + allocate(phasememberAt ( homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt) + allocate(mappingHomogenization (2, mesh_nIPsPerElem,mesh_NcpElems),source=0_pInt) + allocate(mappingHomogenizationConst( mesh_nIPsPerElem,mesh_NcpElems),source=1_pInt) +! END DEPRECATED - allocate(ConstitutivePosition (size(config_phase)), source=0_pInt) - allocate(HomogenizationPosition(size(config_homogenization)),source=0_pInt) - allocate(CrystallitePosition (size(config_phase)), source=0_pInt) + allocate(material_homogenizationAt,source=mesh_homogenizationAt) + allocate(CounterPhase (size(config_phase)), source=0_pInt) + allocate(CounterHomogenization(size(config_homogenization)),source=0_pInt) - ElemLoop:do e = 1_pInt,mesh_NcpElems +! BEGIN DEPRECATED + do e = 1_pInt,mesh_NcpElems myHomog = mesh_homogenizationAt(e) - IPloop:do i = 1_pInt, mesh_NipsPerElem - HomogenizationPosition(myHomog) = HomogenizationPosition(myHomog) + 1_pInt - mappingHomogenization(1:2,i,e) = [HomogenizationPosition(myHomog),myHomog] - GrainLoop:do g = 1_pInt,homogenization_Ngrains(myHomog) - phase = material_phase(g,i,e) - ConstitutivePosition(phase) = ConstitutivePosition(phase)+1_pInt ! not distinguishing between instances of same phase - phaseAt(g,i,e) = phase - phasememberAt(g,i,e) = ConstitutivePosition(phase) - enddo GrainLoop - enddo IPloop - enddo ElemLoop + do i = 1_pInt, mesh_NipsPerElem + CounterHomogenization(myHomog) = CounterHomogenization(myHomog) + 1_pInt + mappingHomogenization(1:2,i,e) = [CounterHomogenization(myHomog),myHomog] + do g = 1_pInt,homogenization_Ngrains(myHomog) + myPhase = material_phase(g,i,e) + CounterPhase(myPhase) = CounterPhase(myPhase)+1_pInt ! not distinguishing between instances of same phase + phaseAt(g,i,e) = myPhase + phasememberAt(g,i,e) = CounterPhase(myPhase) + enddo + enddo + enddo +! END DEPRECATED +! REMOVE !!!!! ! hack needed to initialize field values used during constitutive and crystallite initializations do myHomog = 1,size(config_homogenization) thermalMapping (myHomog)%p => mappingHomogenizationConst @@ -513,7 +523,7 @@ subroutine material_init() allocate(vacancyConcRate (myHomog)%p(1), source=0.0_pReal) allocate(hydrogenConcRate(myHomog)%p(1), source=0.0_pReal) enddo - + end subroutine material_init @@ -937,9 +947,7 @@ subroutine material_parseTexture integer(pInt) :: section, gauss, fiber, j, t, i character(len=65536), dimension(:), allocatable :: strings ! Values for given key in material config integer(pInt), dimension(:), allocatable :: chunkPos - character(len=65536) :: tag - allocate(texture_ODFfile(size(config_texture))); texture_ODFfile='' allocate(texture_symmetry(size(config_texture)), source=1_pInt) allocate(texture_Ngauss(size(config_texture)), source=0_pInt) allocate(texture_Nfiber(size(config_texture)), source=0_pInt) @@ -985,9 +993,6 @@ subroutine material_parseTexture if(dNeq(math_det33(texture_transformation(1:3,1:3,t)),1.0_pReal)) call IO_error(157_pInt,t) endif - tag='' - texture_ODFfile(t) = config_texture(t)%getString('hybridia',defaultVal=tag) - if (config_texture(t)%keyExists('symmetry')) then select case (config_texture(t)%getString('symmetry')) case('orthotropic') @@ -1122,7 +1127,7 @@ end subroutine material_allocatePlasticState !-------------------------------------------------------------------------------------------------- !> @brief populates the grains !> @details populates the grains by identifying active microstructure/homogenization pairs, -!! calculates the volume of the grains and deals with texture components and hybridIA +!! calculates the volume of the grains and deals with texture components !-------------------------------------------------------------------------------------------------- subroutine material_populateGrains use prec, only: & @@ -1141,7 +1146,6 @@ subroutine material_populateGrains mesh_elemType, & mesh_homogenizationAt, & mesh_microstructureAt, & - mesh_maxNips, & mesh_NcpElems, & mesh_ipVolume, & FE_geomtype @@ -1152,8 +1156,7 @@ subroutine material_populateGrains homogenization_name, & microstructure_name use IO, only: & - IO_error, & - IO_hybridIA + IO_error use debug, only: & debug_level, & debug_material, & @@ -1181,12 +1184,11 @@ subroutine material_populateGrains myDebug = debug_level(debug_material) - allocate(material_volume(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems), source=0.0_pReal) - allocate(material_phase(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems), source=0_pInt) - allocate(material_homog(mesh_maxNips,mesh_NcpElems), source=0_pInt) - allocate(material_homogenizationAt,source=mesh_homogenizationAt) - allocate(material_texture(homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems), source=0_pInt) - allocate(material_EulerAngles(3,homogenization_maxNgrains,mesh_maxNips,mesh_NcpElems),source=0.0_pReal) + allocate(material_volume(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0.0_pReal) + allocate(material_phase(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt) + allocate(material_homog(mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt) + allocate(material_texture(homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems), source=0_pInt) + allocate(material_EulerAngles(3,homogenization_maxNgrains,mesh_nIPsPerElem,mesh_NcpElems),source=0.0_pReal) allocate(Ngrains(size(config_homogenization),size(config_microstructure)), source=0_pInt) allocate(Nelems (size(config_homogenization),size(config_microstructure)), source=0_pInt) @@ -1330,39 +1332,31 @@ subroutine material_populateGrains real(texture_symmetry(textureID),pReal),pInt) ! max number of unique orientations (excl. symmetry) !-------------------------------------------------------------------------------------------------- -! ...has texture components - if (texture_ODFfile(textureID) == '') then - gauss: do t = 1_pInt,texture_Ngauss(textureID) ! loop over Gauss components - do g = 1_pInt,int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID),pInt) ! loop over required grain count - orientationOfGrain(:,grain+constituentGrain+g) = & - math_sampleGaussOri(texture_Gauss(1:3,t,textureID),& - texture_Gauss( 4,t,textureID)) - enddo - constituentGrain = & - constituentGrain + int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID)) ! advance counter for grains of current constituent - enddo gauss +! has texture components + gauss: do t = 1_pInt,texture_Ngauss(textureID) ! loop over Gauss components + do g = 1_pInt,int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID),pInt) ! loop over required grain count + orientationOfGrain(:,grain+constituentGrain+g) = & + math_sampleGaussOri(texture_Gauss(1:3,t,textureID),& + texture_Gauss( 4,t,textureID)) + enddo + constituentGrain = & + constituentGrain + int(real(myNorientations,pReal)*texture_Gauss(5,t,textureID)) ! advance counter for grains of current constituent + enddo gauss - fiber: do t = 1_pInt,texture_Nfiber(textureID) ! loop over fiber components - do g = 1_pInt,int(real(myNorientations,pReal)*texture_Fiber(6,t,textureID),pInt) ! loop over required grain count - orientationOfGrain(:,grain+constituentGrain+g) = & - math_sampleFiberOri(texture_Fiber(1:2,t,textureID),& - texture_Fiber(3:4,t,textureID),& - texture_Fiber( 5,t,textureID)) - enddo - constituentGrain = & - constituentGrain + int(real(myNorientations,pReal)*texture_fiber(6,t,textureID),pInt) ! advance counter for grains of current constituent - enddo fiber + fiber: do t = 1_pInt,texture_Nfiber(textureID) ! loop over fiber components + do g = 1_pInt,int(real(myNorientations,pReal)*texture_Fiber(6,t,textureID),pInt) ! loop over required grain count + orientationOfGrain(:,grain+constituentGrain+g) = & + math_sampleFiberOri(texture_Fiber(1:2,t,textureID),& + texture_Fiber(3:4,t,textureID),& + texture_Fiber( 5,t,textureID)) + enddo + constituentGrain = & + constituentGrain + int(real(myNorientations,pReal)*texture_fiber(6,t,textureID),pInt) ! advance counter for grains of current constituent + enddo fiber - random: do constituentGrain = constituentGrain+1_pInt,myNorientations ! fill remainder with random - orientationOfGrain(:,grain+constituentGrain) = math_sampleRandomOri() - enddo random -!-------------------------------------------------------------------------------------------------- -! ...has hybrid IA - else - orientationOfGrain(1:3,grain+1_pInt:grain+myNorientations) = & - IO_hybridIA(myNorientations,texture_ODFfile(textureID)) - if (all(dEq(orientationOfGrain(1:3,grain+1_pInt),-1.0_pReal))) call IO_error(156_pInt) - endif + random: do constituentGrain = constituentGrain+1_pInt,myNorientations ! fill remainder with random + orientationOfGrain(:,grain+constituentGrain) = math_sampleRandomOri() + enddo random !-------------------------------------------------------------------------------------------------- ! ...texture transformation @@ -1479,12 +1473,7 @@ subroutine material_populateGrains enddo microstructureLoop enddo homogenizationLoop - deallocate(volumeOfGrain) - deallocate(phaseOfGrain) - deallocate(textureOfGrain) - deallocate(orientationOfGrain) deallocate(texture_transformation) - deallocate(Nelems) deallocate(elemsOfHomogMicro) call config_deallocate('material.config/microstructure')