Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2011-2019 The plumed team
3 : (see the PEOPLE file at the root of the distribution for a list of names)
4 :
5 : See http://www.plumed.org for more information.
6 :
7 : This file is part of plumed, version 2.
8 :
9 : plumed is free software: you can redistribute it and/or modify
10 : it under the terms of the GNU Lesser General Public License as published by
11 : the Free Software Foundation, either version 3 of the License, or
12 : (at your option) any later version.
13 :
14 : plumed is distributed in the hope that it will be useful,
15 : but WITHOUT ANY WARRANTY; without even the implied warranty of
16 : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 : GNU Lesser General Public License for more details.
18 :
19 : You should have received a copy of the GNU Lesser General Public License
20 : along with plumed. If not, see <http://www.gnu.org/licenses/>.
21 : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
22 : #include "core/ActionRegister.h"
23 : #include "core/ActionPilot.h"
24 : #include "core/ActionSet.h"
25 : #include "core/PlumedMain.h"
26 :
27 : using namespace std;
28 :
29 : namespace PLMD {
30 : namespace generic {
31 :
32 : //+PLUMEDOC GENERIC DEBUG
33 : /*
34 : Set some debug options.
35 :
36 : Can be used while debugging or optimizing plumed.
37 :
38 : \par Examples
39 :
40 : \plumedfile
41 : # print detailed (action-by-action) timers at the end of simulation
42 : DEBUG DETAILED_TIMERS
43 : # dump every two steps which are the atoms required from the MD code
44 : DEBUG logRequestedAtoms STRIDE=2
45 : \endplumedfile
46 :
47 : */
48 : //+ENDPLUMEDOC
49 6 : class Debug:
50 : public ActionPilot
51 : {
52 : OFile ofile;
53 : bool logActivity;
54 : bool logRequestedAtoms;
55 : bool novirial;
56 : bool detailedTimers;
57 : public:
58 : explicit Debug(const ActionOptions&ao);
59 : /// Register all the relevant keywords for the action
60 : static void registerKeywords( Keywords& keys );
61 15 : void calculate() {}
62 : void apply();
63 : };
64 :
65 6455 : PLUMED_REGISTER_ACTION(Debug,"DEBUG")
66 :
67 4 : void Debug::registerKeywords( Keywords& keys ) {
68 4 : Action::registerKeywords( keys );
69 4 : ActionPilot::registerKeywords(keys);
70 20 : keys.add("compulsory","STRIDE","1","the frequency with which this action is to be performed");
71 12 : keys.addFlag("logActivity",false,"write in the log which actions are inactive and which are inactive");
72 12 : keys.addFlag("logRequestedAtoms",false,"write in the log which atoms have been requested at a given time");
73 12 : keys.addFlag("NOVIRIAL",false,"switch off the virial contribution for the entirity of the simulation");
74 12 : keys.addFlag("DETAILED_TIMERS",false,"switch on detailed timers");
75 16 : keys.add("optional","FILE","the name of the file on which to output these quantities");
76 4 : }
77 :
78 3 : Debug::Debug(const ActionOptions&ao):
79 : Action(ao),
80 : ActionPilot(ao),
81 : logActivity(false),
82 : logRequestedAtoms(false),
83 3 : novirial(false) {
84 6 : parseFlag("logActivity",logActivity);
85 3 : if(logActivity) log.printf(" logging activity\n");
86 6 : parseFlag("logRequestedAtoms",logRequestedAtoms);
87 3 : if(logRequestedAtoms) log.printf(" logging requested atoms\n");
88 6 : parseFlag("NOVIRIAL",novirial);
89 3 : if(novirial) log.printf(" Switching off virial contribution\n");
90 3 : if(novirial) plumed.novirial=true;
91 6 : parseFlag("DETAILED_TIMERS",detailedTimers);
92 3 : if(detailedTimers) {
93 0 : log.printf(" Detailed timing on\n");
94 0 : plumed.detailedTimers=true;
95 : }
96 3 : ofile.link(*this);
97 : std::string file;
98 6 : parse("FILE",file);
99 3 : if(file.length()>0) {
100 2 : ofile.open(file);
101 4 : log.printf(" on file %s\n",file.c_str());
102 : } else {
103 1 : log.printf(" on plumed log file\n");
104 1 : ofile.link(log);
105 : }
106 3 : checkRead();
107 3 : }
108 :
109 15 : void Debug::apply() {
110 15 : if(logActivity) {
111 10 : const ActionSet&actionSet(plumed.getActionSet());
112 : int a=0;
113 115 : for(const auto & p : actionSet) {
114 105 : if(dynamic_cast<Debug*>(p))continue;
115 90 : if(p->isActive()) a++;
116 : };
117 10 : if(a>0) {
118 9 : ofile.printf("activity at step %i: ",getStep());
119 107 : for(const auto & p : actionSet) {
120 98 : if(dynamic_cast<Debug*>(p))continue;
121 85 : if(p->isActive()) ofile.printf("+");
122 27 : else ofile.printf("-");
123 : };
124 9 : ofile.printf("\n");
125 : };
126 : };
127 15 : if(logRequestedAtoms) {
128 5 : ofile.printf("requested atoms at step %i: ",getStep());
129 : int* l;
130 : int n;
131 10 : plumed.cmd("createFullList",&n);
132 10 : plumed.cmd("getFullList",&l);
133 15 : for(int i=0; i<n; i++) ofile.printf(" %d",l[i]);
134 5 : ofile.printf("\n");
135 10 : plumed.cmd("clearFullList");
136 : }
137 :
138 15 : }
139 :
140 : }
141 4839 : }
142 :
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