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--- a/tests/adhoc/TestMemoryUse.cpp
+++ /dev/null
@@ -1,170 +0,0 @@
-#include "Molmodel.h"
-#include <iostream>
-
-#if defined (__linux__)
-# include <sys/sysinfo.h>
-
-#elif defined(__APPLE__)
-# include <mach/task.h>
-# include <mach/mach_init.h>
-
-#elif defined(_WINDOWS)
-# include <windows.h>
-# include "psapi.h"
-
-#else
-# include <sys/resource.h>
-#endif
-
-/// The amount of memory currently being used by this process, in bytes.
-/// By default, returns the full virtual arena, but if resident=true,
-/// it will report just the resident set in RAM (if supported on that OS).
-size_t memory_used (bool resident=false)
-{
-#if defined(__linux__)
- // Ugh, getrusage doesn't work well on Linux. Try grabbing info
- // directly from the /proc pseudo-filesystem. Reading from
- // /proc/self/statm gives info on your own process, as one line of
- // numbers that are: virtual mem program size, resident set size,
- // shared pages, text/code, data/stack, library, dirty pages. The
- // mem sizes should all be multiplied by the page size.
- size_t size = 0;
- FILE *file = fopen("/proc/self/statm", "r");
- if (file) {
- unsigned long vm = 0;
- fscanf (file, "%ul", &vm); // Just need the first num: vm size
- fclose (file);
- size = (size_t)vm * getpagesize();
- }
- return size;
-
-#elif defined(__APPLE__)
- // Inspired by:
- // http://miknight.blogspot.com/2005/11/resident-set-size-in-mac-os-x.html
- struct task_basic_info t_info;
- mach_msg_type_number_t t_info_count = TASK_BASIC_INFO_COUNT;
- task_info(current_task(), TASK_BASIC_INFO, (task_info_t)&t_info, &t_info_count);
- size_t size = (resident ? t_info.resident_size : t_info.virtual_size);
- return size;
-
-#elif defined(_WINDOWS)
- // According to MSDN...
- PROCESS_MEMORY_COUNTERS count;
- if (GetProcessMemoryInfo (GetCurrentProcess(), &count, sizeof (count)))
- return count.PagefileUsage;
- else return 0;
-
-#else
- // No idea what platform this is
- return 0; // Punt
-#endif
-}
-
-#include <cstring>
-#include <ctime>
-
-using namespace SimTK;
-using namespace std;
-
-void testRnaResources(int sequenceLength)
-{
- time_t initialTime; time(&initialTime);
- size_t initialMemFootprint = memory_used();
-
- char resBuf[100];
- RNA rna("", false);
- for (int b = 0; b < sequenceLength; ++b) {
- // itoa(b+1, resBuf, 10);
- sprintf(resBuf, "%d", b+1);
- rna.appendResidue(resBuf, RibonucleotideResidue::Adenylate().withPhosphodiester());
- }
-
- time_t compoundTime; time(&compoundTime);
- size_t compoundMemFootprint = memory_used();
-
- CompoundSystem system;
- SimbodyMatterSubsystem matter(system);
- GeneralForceSubsystem forces(system);
- DuMMForceFieldSubsystem dumm(system);
- dumm.loadAmber99Parameters();
- dumm.setAllGlobalScaleFactors(0);
- dumm.setBondTorsionGlobalScaleFactor(1);
- rna.assignBiotypes();
- system.adoptCompound(rna);
-
- time_t preModelTime; time(&preModelTime);
- system.modelCompounds();
- time_t postModelTime; time(&postModelTime);
-
- State state = system.realizeTopology();
- system.realize(state, Stage::Position);
- VerletIntegrator integrator(system, 1e-3);
- TimeStepper timeStepper(system, integrator);
- timeStepper.initialize(state);
- timeStepper.stepTo(0.020);
-
- time_t simTime; time(&simTime);
- size_t systemMemFootprint = memory_used();
-
- printf("Compound: %.2f Mb/%d bases", (compoundMemFootprint - initialMemFootprint)/1e6, sequenceLength);
- printf("\tSystem: %.2f Mb/%d bases\n", (systemMemFootprint - compoundMemFootprint)/1e6, sequenceLength);
-
- printf("Compound: %.2f s/%d bases", difftime(preModelTime, initialTime), sequenceLength);
- printf("\tModel: %.2f s/%d bases", difftime(postModelTime, preModelTime), sequenceLength);
- printf("\tSimulation: %.2f s/%d bases /0.020 ps\n", difftime(simTime, postModelTime), sequenceLength);
-}
-
-void testMemoryUse()
-{
- // testRnaResources(1);
- testRnaResources(10);
- // testRnaResources(100);
- // testRnaResources(200);
- testRnaResources(400);
- // testRnaResources(800);
- // testRnaResources(1600);
- // testRnaResources(2000);
- // testRnaResources(2200);
- // testRnaResources(2300);
- // testRnaResources(3000);
- // testRnaResources(6000);
- // testRnaResources(6200);
- // testRnaResources(6250);
- // testRnaResources(6260);
- // testRnaResources(6270);
- // testRnaResources(6280);
- // testRnaResources(6282);
- // testRnaResources(6284);
- // testRnaResources(6285);
- // testRnaResources(6286);
- // testRnaResources(6288);
- // testRnaResources(6290);
- // testRnaResources(6300);
- // testRnaResources(6350);
- // testRnaResources(6400);
- // testRnaResources(6450);
- // testRnaResources(6500);
- // testRnaResources(6700);
- // testRnaResources(7000);
- // testRnaResources(8000);
- // testRnaResources(9000);
- // testRnaResources(10000);
- // testRnaResources(50000);
-}
-
-int main() {
- try {
- testMemoryUse();
- cout << "PASSED" << endl;
- return 0;
- }
- catch (const std::exception& e)
- {
- printf("EXCEPTION THROWN: %s\n", e.what());
- return 1;
- }
- catch (...)
- {
- printf("UNKNOWN EXCEPTION THROWN\n");
- } return 1;
-}
--- a/tests/TestDihedrals2.cpp
+++ /dev/null
@@ -1,111 +0,0 @@
-
-#include "SimTKmolmodel.h"
-#include "molmodel/internal/Pdb.h"
-
-#include <sstream>
-
-using namespace SimTK;
-using namespace std;
-
-int main()
-{
- CompoundSystem system;
- DuMMForceFieldSubsystem dumm(system);
- dumm.loadAmber99Parameters();
-
- const char* uudPdbString = ""
-"ATOM 1 P G 1 -10.655 -7.494 9.276 1.00 0.00 P \n"
-"ATOM 2 OP1 G 1 -11.450 -7.642 8.036 1.00 0.00 O \n"
-"ATOM 3 OP2 G 1 -9.248 -7.952 9.308 1.00 0.00 O \n"
-"ATOM 4 O5* G 1 -10.689 -5.944 9.713 1.00 0.00 O \n"
-"ATOM 5 C5* G 1 -11.850 -5.146 9.440 1.00 0.00 C \n"
-"ATOM 6 H5*1 G 1 -12.691 -5.536 9.997 1.00 0.00 H \n"
-"ATOM 7 H5*2 G 1 -12.064 -5.200 8.363 1.00 0.00 H \n"
-"ATOM 8 C4* G 1 -11.678 -3.694 9.863 1.00 0.00 C \n"
-"ATOM 9 H4* G 1 -12.581 -3.135 9.623 1.00 0.00 H \n"
-"ATOM 10 O4* G 1 -11.419 -3.590 11.266 1.00 0.00 O \n"
-"ATOM 11 C3* G 1 -10.481 -3.050 9.181 1.00 0.00 C \n"
-"ATOM 12 H3* G 1 -9.675 -3.764 9.008 1.00 0.00 H \n"
-"ATOM 13 O3* G 1 -10.924 -2.423 7.974 1.00 0.00 O \n"
-"ATOM 14 C2* G 1 -10.085 -1.969 10.167 1.00 0.00 C \n"
-"ATOM 15 H2* G 1 -9.021 -1.742 10.071 1.00 0.00 H \n"
-"ATOM 16 C1* G 1 -10.357 -2.648 11.503 1.00 0.00 C \n"
-"ATOM 17 H1* G 1 -10.681 -1.907 12.234 1.00 0.00 H \n"
-"ATOM 18 O2* G 1 -10.882 -0.790 10.004 1.00 0.00 O \n"
-"ATOM 19 HO2' G 1 -10.518 -0.117 10.584 1.00 0.00 H \n"
-"ATOM 20 N9 G 1 -9.145 -3.330 11.991 1.00 0.00 N \n"
-"ATOM 21 C8 G 1 -8.821 -4.645 11.961 1.00 0.00 C \n"
-"ATOM 22 H8 G 1 -9.493 -5.380 11.521 1.00 0.00 H \n"
-"ATOM 23 N7 G 1 -7.681 -4.993 12.454 1.00 0.00 N \n"
-"ATOM 24 C5 G 1 -7.164 -3.763 12.870 1.00 0.00 C \n"
-"ATOM 25 C4 G 1 -8.055 -2.738 12.589 1.00 0.00 C \n"
-"ATOM 26 C6 G 1 -5.926 -3.463 13.497 1.00 0.00 C \n"
-"ATOM 27 N3 G 1 -7.907 -1.418 12.839 1.00 0.00 N \n"
-"ATOM 28 C2 G 1 -6.740 -1.143 13.429 1.00 0.00 C \n"
-"ATOM 29 N1 G 1 -5.797 -2.102 13.744 1.00 0.00 N \n"
-"ATOM 30 H1 G 1 -4.939 -1.812 14.187 1.00 0.00 H \n"
-"ATOM 31 N2 G 1 -6.432 0.114 13.748 1.00 0.00 N \n"
-"ATOM 32 H21 G 1 -5.549 0.320 14.193 1.00 0.00 H \n"
-"ATOM 33 H22 G 1 -7.081 0.860 13.544 1.00 0.00 H \n"
-"ATOM 34 O6 G 1 -5.036 -4.227 13.814 1.00 0.00 O \n"
-"END";
-
- const char* uudPdbString2 = ""
-"ATOM 5 C5* G 1 0.000 1.000 0.000 1.00 0.00 C \n"
-"ATOM 8 C4* G 1 0.000 0.000 0.000 1.00 0.00 C \n"
-"ATOM 10 O4* G 1 1.000 0.000 0.000 1.00 0.00 O \n"
-"ATOM 11 C3* G 1 0.000 0.000 1.000 1.00 0.00 C \n"
-"END";
-
- // std::ifstream inFileStream( "1UUD.pdb");
- std::istringstream inFileStream(uudPdbString);
-
- PdbStructure pdbStructure(inFileStream);
- RNA myRNA("G");// GGC");
-
- Compound::AtomTargetLocations atomTargets = myRNA.createAtomTargets(pdbStructure);
-
- //for (Compound::BondIndex bondIx(0); bondIx < myRNA.getNumBonds(); ++bondIx)
- //{
- // myRNA.setBondMobility(BondMobility::Rigid, bondIx);
- //}
-
- // Four steps to a perfect match
- myRNA.matchDefaultAtomChirality(atomTargets);
- myRNA.matchDefaultBondLengths(atomTargets);
- myRNA.matchDefaultBondAngles(atomTargets);
- myRNA.matchDefaultDihedralAngles(atomTargets);
- myRNA.matchDefaultTopLevelTransform(atomTargets);
-
- Real residual = myRNA.getTransformAndResidual(atomTargets).residual;
- Transform transform = myRNA.getTransformAndResidual(atomTargets).transform;
-
- cout << "Transform = " << transform << endl;
-
- cout << "Residual = " << residual << endl;
-
- myRNA.writeDefaultPdb(std::cout);
-
- // Make sure H3* atom is within 0.1 Angstrom of target location
- Vec3 finalLocH3 = myRNA.getTopLevelTransform() * myRNA.calcDefaultAtomLocationInCompoundFrame("0/H3*");
- Vec3 initialLocH3 = 0.10 * Vec3(-9.675, -3.764, 9.008);
- Vec3 errVec = finalLocH3 - initialLocH3;
- Real error = std::sqrt( dot(errVec, errVec) );
-
- if (error < 0.01)
- {
- cout << "PASSED" << endl;
-
- return 0;
- }
-
- else
- {
- cout << "FAILED" << endl;
- cerr << "Initial H3* location was " << initialLocH3 << endl;
- cerr << "Final H3* location was " << finalLocH3 << endl;
-
- return 1;
- }
-}
-
--- a/tests/TestLoadPdb.cpp
+++ /dev/null
@@ -1,220 +0,0 @@
-
-#include "molmodel/internal/Compound.h"
-
-#include "SimTKmolmodel.h"
-#include <iostream>
-#include <fstream>
-#include <string>
-#include <ctime>
-
-using namespace SimTK;
-using namespace std;
-
-void testExactMatch(const std::string& pdbFileName)
-{
- time_t startTime = time(NULL);
-
- // In order for Biotypes to work correctly,
- // amber99 parameters must be loaded first?
- CompoundSystem system;
- SimbodyMatterSubsystem matter(system);
- DuMMForceFieldSubsystem forces(system);
- forces.loadAmber99Parameters();
-
- cout << "Loading Structure from File..." << endl;
- std::ifstream pdbInputStream(pdbFileName.c_str());
- assert(pdbInputStream.is_open());
-
- // Check speed of various pdb file matching operations
- PdbStructure inputPdbStructure(pdbInputStream);
- pdbInputStream.close();
-
- time_t endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating internal coordinate model..." << endl;
- RNA rna(inputPdbStructure);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Noting target atom locations..." << endl;
- Compound::AtomTargetLocations atomTargets =
- rna.createAtomTargets(inputPdbStructure);
- cout << atomTargets.size() << " matches found" << endl;
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching chirality..." << endl;
- rna.matchDefaultAtomChirality(atomTargets, 0.01);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching bond angles..." << endl;
- rna.matchDefaultBondAngles(atomTargets);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching bond lengths..." << endl;
- rna.matchDefaultBondLengths(atomTargets);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching dihedral angles..." << endl;
- rna.matchDefaultDihedralAngles(atomTargets, Compound::DistortPlanarBonds);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching top level transform..." << endl;
- rna.matchDefaultTopLevelTransform(atomTargets);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating simbody system..." << endl;
- system.adoptCompound(rna);
- rna.assignBiotypes();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating multibody model..." << endl;
- system.modelCompounds();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Writing PDB file" << endl;
- PdbStructure outputPdbStructure(rna);
- std::ofstream pdbOutputStream("test1.pdb");
- outputPdbStructure.write(pdbOutputStream);
- pdbOutputStream.close();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Done." << endl;
-}
-
-void testIdealizedMatch(const std::string& pdbFileName)
-{
- time_t startTime = time(NULL);
-
- // In order for Biotypes to work correctly,
- // amber99 parameters must be loaded first?
- CompoundSystem system;
- SimbodyMatterSubsystem matter(system);
- DuMMForceFieldSubsystem forces(system);
- forces.loadAmber99Parameters();
-
- cout << "Loading Structure from File..." << endl;
- std::ifstream pdbInputStream(pdbFileName.c_str());
- assert(pdbInputStream.is_open());
-
- // Check speed of various pdb file matching operations
- PdbStructure inputPdbStructure(pdbInputStream);
- pdbInputStream.close();
-
- time_t endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating internal coordinate model..." << endl;
- RNA rna(inputPdbStructure);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Noting target atom locations..." << endl;
- Compound::AtomTargetLocations atomTargets =
- rna.createAtomTargets(inputPdbStructure);
- cout << atomTargets.size() << " matches found" << endl;
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching chirality..." << endl;
- rna.matchDefaultAtomChirality(atomTargets, 90*Deg2Rad);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching dihedral angles..." << endl;
- rna.matchDefaultDihedralAngles(atomTargets, Compound::KeepPlanarBonds);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Matching top level transform..." << endl;
- rna.matchDefaultTopLevelTransform(atomTargets);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Final fitting..." << endl;
- rna.fitDefaultConfiguration(atomTargets, 0.005);
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating simbody system..." << endl;
- system.adoptCompound(rna);
- rna.assignBiotypes();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Creating multibody model..." << endl;
- system.modelCompounds();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Writing PDB file" << endl;
- PdbStructure outputPdbStructure(rna);
- std::ofstream pdbOutputStream("test2.pdb");
- outputPdbStructure.write(pdbOutputStream);
- pdbOutputStream.close();
-
- endTime = time(NULL);
- cout << endTime - startTime << " s elapsed time" << endl;
- startTime = endTime;
-
- cout << "Done." << endl;
-}
-
-int main(int argc, char *argv[])
-{
- // PDB file name is required as argument
- assert(argc > 1);
-
- const std::string pdbFileName(argv[1]);
-
- testExactMatch(pdbFileName);
- testIdealizedMatch(pdbFileName);
-}
-
--- a/tests/TestPdb.cpp
+++ /dev/null
@@ -1,195 +0,0 @@
-/* -------------------------------------------------------------------------- *
- * SimTK Core: SimTK Simbody(tm) *
- * -------------------------------------------------------------------------- *
- * This is part of the SimTK Core biosimulation toolkit originating from *
- * Simbios, the NIH National Center for Physics-Based Simulation of *
- * Biological Structures at Stanford, funded under the NIH Roadmap for *
- * Medical Research, grant U54 GM072970. See https://simtk.org. *
- * *
- * Portions copyright (c) 2006-7 Stanford University and the Authors. *
- * Authors: Christopher Bruns *
- * Contributors: *
- * *
- * Permission is hereby granted, free of charge, to any person obtaining a *
- * copy of this software and associated documentation files (the "Software"), *
- * to deal in the Software without restriction, including without limitation *
- * the rights to use, copy, modify, merge, publish, distribute, sublicense, *
- * and/or sell copies of the Software, and to permit persons to whom the *
- * Software is furnished to do so, subject to the following conditions: *
- * *
- * The above copyright notice and this permission notice shall be included in *
- * all copies or substantial portions of the Software. *
- * *
- * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
- * IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
- * FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
- * THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
- * DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
- * OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
- * USE OR OTHER DEALINGS IN THE SOFTWARE. *
- * -------------------------------------------------------------------------- */
-
-#include "SimTKmolmodel.h"
-#include "molmodel/internal/Pdb.h"
-
-#include <sstream>
-
-using namespace SimTK;
-using namespace std;
-
-#define ASSERT(cond) {SimTK_ASSERT_ALWAYS(cond, "Assertion failed");}
-
-void testInputMatchesOutput() {
- // A very small protein
- String inputPdb = ""\
- "ATOM 1 N HIS 19 28.165 29.227 23.618 1.00 91.78 N\n"
- "ATOM 2 CA HIS 19 27.004 29.173 22.731 1.00 91.74 C\n"
- "ATOM 3 C HIS 19 26.321 27.818 22.666 1.00 81.05 C\n"
- "ATOM 4 O HIS 19 25.105 27.739 22.805 1.00 89.56 O\n"
- "ATOM 5 CB HIS 19 27.248 29.629 21.270 1.00 98.21 C\n"
- "ATOM 6 CG HIS 19 27.954 30.936 21.082 1.00100.00 C\n"
- "ATOM 7 ND1 HIS 19 28.852 31.112 20.015 1.00100.00 N\n"
- "ATOM 8 CD2 HIS 19 27.882 32.111 21.798 1.00100.00 C\n"
- "ATOM 9 CE1 HIS 19 29.310 32.368 20.116 1.00100.00 C\n"
- "ATOM 10 NE2 HIS 19 28.753 32.997 21.176 1.00100.00 N\n"
- "ATOM 11 N SER 20 27.057 26.778 22.303 1.00 58.48 N\n"
- "ATOM 12 CA SER 20 26.412 25.501 22.190 1.00 45.35 C\n"
- "ATOM 13 C SER 20 26.089 24.909 23.558 1.00 30.40 C\n"
- "ATOM 14 O SER 20 26.808 25.067 24.542 1.00 29.60 O\n"
- "ATOM 15 CB SER 20 27.206 24.513 21.344 1.00 49.69 C\n"
- "ATOM 16 OG SER 20 26.466 23.310 21.049 1.00 22.13 O\n"
- "TER\n"
- "END\n";
-
- istringstream inStream(inputPdb);
- PdbStructure pdbStructure(inStream);
-
- ostringstream outStream;
- pdbStructure.write(outStream);
-
- ASSERT(inputPdb == outStream.str());
-}
-
-
-// SimTK core bug 653
-// Avoid distorting input geometry
-void testMatchDefaultBreaksPlanarity() {
- // A very small RNA
- String pdbString = ""\
- "ATOM 1 O5' A 1 0.000 0.000 0.000 1.00 0.00 O\n"
- "ATOM 2 C5' A 1 -0.731 1.221 0.000 1.00 0.00 C\n"
- "ATOM 3 H5' A 1 -0.380 1.863 -0.837 1.00 0.00 H\n"
- "ATOM 4 H5'' A 1 -0.570 1.749 0.965 1.00 0.00 H\n"
- "ATOM 5 C4' A 1 -2.202 0.927 -0.173 1.00 0.00 C\n"
- "ATOM 6 H4' A 1 -2.775 1.880 -0.152 1.00 0.00 H\n"
- "ATOM 7 O4' A 1 -2.416 0.262 -1.447 1.00 0.00 O\n"
- "ATOM 8 C3' A 1 -2.649 -0.071 0.888 1.00 0.00 C\n"
- "ATOM 9 H3' A 1 -1.861 -0.843 1.026 1.00 0.00 H\n"
- "ATOM 10 O3' A 1 -2.867 0.610 2.118 1.00 0.00 O\n"
- "ATOM 11 C2' A 1 -3.982 -0.569 0.339 1.00 0.00 C\n"
- "ATOM 12 H2' A 1 -4.164 -1.607 0.693 1.00 0.00 H\n"
- "ATOM 13 C1' A 1 -3.707 -0.583 -1.164 1.00 0.00 C\n"
- "ATOM 14 H1' A 1 -4.620 -0.263 -1.711 1.00 0.00 H\n"
- "ATOM 15 O2' A 1 -4.991 0.378 0.624 1.00 0.00 O\n"
- "ATOM 16 HO2' A 1 -5.049 0.485 1.576 1.00 0.00 H\n"
- "ATOM 17 N9 A 1 -3.416 -1.965 -1.639 1.00 0.00 N\n"
- "ATOM 18 C8 A 1 -2.272 -2.678 -1.387 1.00 0.00 C\n"
- "ATOM 19 H8 A 1 -1.653 -2.510 -0.518 1.00 0.00 H\n"
- "ATOM 20 N7 A 1 -2.001 -3.578 -2.293 1.00 0.00 N\n"
- "ATOM 21 C5 A 1 -3.039 -3.450 -3.209 1.00 0.00 C\n"
- "ATOM 22 C4 A 1 -3.909 -2.469 -2.818 1.00 0.00 C\n"
- "ATOM 23 C6 A 1 -3.333 -4.123 -4.406 1.00 0.00 C\n"
- "ATOM 24 N3 A 1 -5.033 -2.063 -3.454 1.00 0.00 N\n"
- "ATOM 25 C2 A 1 -5.370 -2.657 -4.589 1.00 0.00 C\n"
- "ATOM 26 N1 A 1 -4.448 -3.699 -5.015 1.00 0.00 N\n"
- "ATOM 1 H2 A 1 -6.262 -2.352 -5.114 1.00 0.00 H\n"
- "ATOM 28 N6 A 1 -2.564 -5.104 -4.896 1.00 0.00 N\n"
- "ATOM 29 H61 A 1 -1.732 -5.389 -4.399 1.00 0.00 H\n"
- "ATOM 30 H62 A 1 -2.817 -5.558 -5.761 1.00 0.00 H\n"
- "ATOM 31 P A 1 1.610 0.000 0.000 1.00 0.00 P\n"
- "ATOM 32 OP1 A 1 2.103 0.698 1.208 1.00 0.00 O\n"
- "ATOM 33 OP2 A 1 2.103 0.698 -1.208 1.00 0.00 O\n"
- "ATOM 34 OP3 A 1 2.103 -1.395 0.000 1.00 0.00 O\n";
- istringstream pdbStream(pdbString);
- PdbStructure pdbStructure(pdbStream);
-
- // 1) First reproduce undesired behavior
- RNA mol1("A");
- Compound::AtomTargetLocations atomTargets = mol1.createAtomTargets(pdbStructure);
-
- mol1.matchDefaultAtomChirality(atomTargets);
- mol1.matchDefaultBondLengths(atomTargets);
- mol1.matchDefaultBondAngles(atomTargets);
- mol1.matchDefaultDihedralAngles(atomTargets, Compound::DistortPlanarBonds);
- mol1.matchDefaultTopLevelTransform(atomTargets);
-
- // Most distorted part in problem report is distance between atoms N1 and C2
- const ResidueInfo& res1 = mol1.getResidue( ResidueInfo::Index(0) );
- Vec3 atomN1Pos = mol1.calcDefaultAtomFrameInCompoundFrame(res1.getAtomIndex("N1")).p();
- Vec3 atomC2Pos = mol1.calcDefaultAtomFrameInCompoundFrame(res1.getAtomIndex("C2")).p();
- Real bondLength = (atomN1Pos - atomC2Pos).norm();
-
- ASSERT(bondLength > 0.20); // distorted
-
-
- // 2) Repair with extra parameter on matchDefaultAtomChirality
-
- RNA mol2("A");
- atomTargets = mol2.createAtomTargets(pdbStructure);
-
- mol2.matchDefaultAtomChirality(atomTargets, 0.20);
- mol2.matchDefaultBondLengths(atomTargets);
- mol2.matchDefaultBondAngles(atomTargets);
- mol2.matchDefaultDihedralAngles(atomTargets, Compound::DistortPlanarBonds);
- mol2.matchDefaultTopLevelTransform(atomTargets);
-
- // Most distorted part in problem report is distance between atoms N1 and C2
- const ResidueInfo& res2 = mol2.getResidue( ResidueInfo::Index(0) );
- atomN1Pos = mol2.calcDefaultAtomFrameInCompoundFrame(res2.getAtomIndex("N1")).p();
- atomC2Pos = mol2.calcDefaultAtomFrameInCompoundFrame(res2.getAtomIndex("C2")).p();
- bondLength = (atomN1Pos - atomC2Pos).norm();
-
- cout << "bondLength = " << bondLength << endl;
- mol2.writeDefaultPdb(cout);
-
- ASSERT(bondLength < 0.20); // not distorted
-
-
- // 3) Repair by not setting torsion of bonded planar atoms
-
- RNA mol3("A");
- atomTargets = mol3.createAtomTargets(pdbStructure);
-
- mol3.matchDefaultAtomChirality(atomTargets);
- mol3.matchDefaultBondLengths(atomTargets);
- mol3.matchDefaultBondAngles(atomTargets);
- mol3.matchDefaultDihedralAngles(atomTargets, Compound::KeepPlanarBonds);
- mol3.matchDefaultTopLevelTransform(atomTargets);
-
- // Most distorted part in problem report is distance between atoms N1 and C2
- const ResidueInfo& res3 = mol3.getResidue( ResidueInfo::Index(0) );
- atomN1Pos = mol3.calcDefaultAtomFrameInCompoundFrame(res3.getAtomIndex("N1")).p();
- atomC2Pos = mol3.calcDefaultAtomFrameInCompoundFrame(res3.getAtomIndex("C2")).p();
- bondLength = (atomN1Pos - atomC2Pos).norm();
-
- ASSERT(bondLength < 0.20); // not distorted
-}
-
-int main() {
- try {
- testInputMatchesOutput();
- testMatchDefaultBreaksPlanarity();
- }
- catch (const std::exception& e) {
- printf("EXCEPTION THROWN: %s\n", e.what());
- return 1;
- }
- catch (...) {
- printf("UNKNOWN EXCEPTION THROWN\n");
- return 1;
- }
-
- cout << "Done" << endl;
- return 0;
-}
-
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