Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2012-2023 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 "Vessel.h"
23 : #include "ActionWithVessel.h"
24 : #include "tools/Exception.h"
25 : #include "tools/Communicator.h"
26 : #include "tools/Log.h"
27 :
28 : namespace PLMD {
29 : namespace vesselbase {
30 :
31 : Keywords VesselOptions::emptyKeys;
32 :
33 620 : VesselOptions::VesselOptions(const std::string& thisname, const std::string& thislab, const unsigned& nlab, const std::string& params, ActionWithVessel* aa ):
34 620 : myname(thisname),
35 620 : mylabel(thislab),
36 620 : numlab(nlab),
37 620 : action(aa),
38 620 : keywords(emptyKeys),
39 620 : parameters(params) {
40 620 : }
41 :
42 469 : VesselOptions::VesselOptions(const VesselOptions& da, const Keywords& keys ):
43 469 : myname(da.myname),
44 469 : mylabel(da.mylabel),
45 469 : numlab(da.numlab),
46 469 : action(da.action),
47 469 : keywords(keys),
48 469 : parameters(da.parameters) {
49 469 : }
50 :
51 469 : void Vessel::registerKeywords( Keywords& keys ) {
52 469 : plumed_assert( keys.size()==0 );
53 938 : keys.add("optional","LABEL","the label used to reference this particular quantity");
54 469 : }
55 :
56 836 : std::string Vessel::transformName( const std::string& name ) {
57 836 : std::string tlabel=name;
58 : // Convert to lower case
59 836 : std::transform( tlabel.begin(), tlabel.end(), tlabel.begin(), [](unsigned char c) {
60 4161 : return std::tolower(c);
61 : } );
62 : // Remove any underscore characters (as these are reserved)
63 : for(unsigned i=0;; ++i) {
64 1056 : std::size_t num=tlabel.find_first_of("_");
65 1056 : if( num==std::string::npos ) {
66 : break;
67 : }
68 220 : tlabel.erase( tlabel.begin() + num, tlabel.begin() + num + 1 );
69 220 : }
70 836 : return tlabel;
71 : }
72 :
73 621 : Vessel::Vessel( const VesselOptions& da ):
74 621 : myname(da.myname),
75 621 : numlab(da.numlab),
76 621 : action(da.action),
77 621 : line(Tools::getWords( da.parameters )),
78 621 : keywords(da.keywords),
79 621 : finished_read(false) {
80 621 : if( da.mylabel.length()>0) {
81 0 : mylabel=da.mylabel;
82 : } else {
83 1242 : if( keywords.exists("LABEL") ) {
84 850 : parse("LABEL",mylabel);
85 : }
86 621 : if( mylabel.length()==0 && numlab>=0 ) {
87 978 : mylabel=transformName( myname );
88 : std::string nn;
89 489 : if(numlab>0) {
90 53 : Tools::convert( numlab, nn );
91 106 : mylabel = mylabel + "-" + nn;
92 : }
93 : }
94 : }
95 621 : }
96 :
97 89 : std::string Vessel::getName() const {
98 89 : return myname;
99 : }
100 :
101 28661 : std::string Vessel::getLabel() const {
102 28661 : return mylabel;
103 : }
104 :
105 191 : std::string Vessel::getAllInput() {
106 : std::string fullstring;
107 844 : for(unsigned i=0; i<line.size(); ++i) {
108 1306 : fullstring = fullstring + " " + line[i];
109 : }
110 191 : line.clear();
111 191 : line.resize(0);
112 191 : return fullstring;
113 : }
114 :
115 122 : void Vessel::parseFlag(const std::string&key, bool & t) {
116 : // Check keyword has been registered
117 122 : plumed_massert(keywords.exists(key), "keyword " + key + " has not been registered");
118 : // Check keyword is a flag
119 244 : if(!keywords.style(key,"nohtml")) {
120 244 : plumed_massert(keywords.style(key,"flag"), "keyword " + key + " is not a flag");
121 : }
122 :
123 : // Read in the flag otherwise get the default value from the keywords object
124 122 : if(!Tools::parseFlag(line,key,t)) {
125 198 : if( keywords.style(key,"nohtml") ) {
126 0 : t=false;
127 99 : } else if ( !keywords.getLogicalDefault(key,t) ) {
128 0 : plumed_merror("there is a flag with no logical default in a vessel - weird");
129 : }
130 : }
131 122 : }
132 :
133 562 : void Vessel::checkRead() {
134 562 : if(!line.empty()) {
135 0 : std::string msg="cannot understand the following words from input : ";
136 0 : for(unsigned i=0; i<line.size(); i++) {
137 0 : if(i>0) {
138 0 : msg = msg + ", ";
139 : }
140 0 : msg = msg + line[i];
141 : }
142 0 : error(msg);
143 : }
144 562 : finished_read=true;
145 562 : std::string describe=description();
146 562 : if( describe.length()>0 && action ) {
147 417 : action->log.printf(" %s\n", describe.c_str() );
148 : }
149 562 : }
150 :
151 0 : [[noreturn]] void Vessel::error( const std::string& msg ) {
152 0 : if( action ) {
153 0 : action->log.printf("ERROR for keyword %s in action %s with label %s : %s \n \n",myname.c_str(), (action->getName()).c_str(), (action->getLabel()).c_str(), msg.c_str() );
154 0 : if(finished_read) {
155 0 : keywords.print( action->log );
156 : }
157 0 : plumed_merror("ERROR for keyword " + myname + " in action " + action->getName() + " with label " + action->getLabel() + " : " + msg );
158 : } else {
159 0 : plumed_merror("ERROR: " + msg);
160 : }
161 : }
162 :
163 : }
164 : }
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