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38 #include "gmxpre.h"
39
40 #include "oenv.h"
41
42 #include "gromacs/utility/enumerationhelpers.h"
43 #include "gromacs/utility/exceptions.h"
44 #include "gromacs/utility/programcontext.h"
45 #include "gromacs/utility/smalloc.h"
46 #include "gromacs/utility/stringutil.h"
47
48 struct gmx_output_env_t
49 {
gmx_output_env_tgmx_output_env_t50 explicit gmx_output_env_t(const gmx::IProgramContext& context) :
51 programContext(context),
52 timeUnit(gmx::TimeUnit::Picoseconds),
53 view(FALSE),
54 xvgFormat(XvgFormat::None),
55 verbosity(0),
56 trajectory_io_verbosity(0)
57 {
58 }
59
60
61 const gmx::IProgramContext& programContext;
62
63 /* the time unit, enum defined in timeunitmanager.h */
64 gmx::TimeUnit timeUnit;
65 /* view of file requested */
66 gmx_bool view;
67 /* xvg output format, enum defined in oenv.h */
68 XvgFormat xvgFormat;
69 /* The level of verbosity for this program */
70 int verbosity;
71 /* The level of verbosity during trajectory I/O. Default=1, quiet=0. */
72 int trajectory_io_verbosity;
73 };
74
75 /* The source code in this file should be thread-safe.
76 Please keep it that way. */
77
78 /******************************************************************
79 *
80 * T R A J E C T O R Y S T U F F
81 *
82 ******************************************************************/
83
84 /* read only time names */
85 static const gmx::EnumerationArray<gmx::TimeUnit, real> c_picosecondsInTimeUnit = {
86 { real(1e3), real(1), real(1e-3), real(1e-6), real(1e-9), real(1e-12) }
87 };
88 static const gmx::EnumerationArray<gmx::TimeUnit, real> c_timeUnitsInPicoseconds = {
89 { real(1e-3), real(1), real(1e3), real(1e6), real(1e9), real(1e12) }
90 };
91 static const gmx::EnumerationArray<gmx::TimeUnit, const char*> c_timeUnitNames = {
92 { "fs", "ps", "ns", "us", "ms", "s" }
93 };
94 static const gmx::EnumerationArray<gmx::TimeUnit, const char*> c_timeUnitNamesForXvgr = {
95 { "fs", "ps", "ns", "\\mus", "ms", "s" }
96 };
97
98
99 /***** OUTPUT_ENV MEMBER FUNCTIONS ******/
100
output_env_init(gmx_output_env_t ** oenvp,const gmx::IProgramContext & context,gmx::TimeUnit tmu,gmx_bool view,XvgFormat xvgFormat,int verbosity)101 void output_env_init(gmx_output_env_t** oenvp,
102 const gmx::IProgramContext& context,
103 gmx::TimeUnit tmu,
104 gmx_bool view,
105 XvgFormat xvgFormat,
106 int verbosity)
107 {
108 try
109 {
110 gmx_output_env_t* oenv = new gmx_output_env_t(context);
111 *oenvp = oenv;
112 oenv->timeUnit = tmu;
113 oenv->view = view;
114 oenv->xvgFormat = xvgFormat;
115 oenv->verbosity = verbosity;
116 const char* env = getenv("GMX_TRAJECTORY_IO_VERBOSITY");
117 oenv->trajectory_io_verbosity = (env != nullptr ? strtol(env, nullptr, 10) : 1);
118 }
119 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
120 }
121
output_env_init_default(gmx_output_env_t ** oenvp)122 void output_env_init_default(gmx_output_env_t** oenvp)
123 {
124 try
125 {
126 gmx_output_env_t* oenv = new gmx_output_env_t(gmx::getProgramContext());
127 *oenvp = oenv;
128 }
129 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
130 }
131
output_env_done(gmx_output_env_t * oenv)132 void output_env_done(gmx_output_env_t* oenv)
133 {
134 delete oenv;
135 }
136
137
output_env_get_verbosity(const gmx_output_env_t * oenv)138 int output_env_get_verbosity(const gmx_output_env_t* oenv)
139 {
140 return oenv->verbosity;
141 }
142
output_env_get_trajectory_io_verbosity(const gmx_output_env_t * oenv)143 int output_env_get_trajectory_io_verbosity(const gmx_output_env_t* oenv)
144 {
145 return oenv->trajectory_io_verbosity;
146 }
147
output_env_get_time_unit(const gmx_output_env_t * oenv)148 std::string output_env_get_time_unit(const gmx_output_env_t* oenv)
149 {
150 return c_timeUnitNames[oenv->timeUnit];
151 }
152
output_env_get_time_label(const gmx_output_env_t * oenv)153 std::string output_env_get_time_label(const gmx_output_env_t* oenv)
154 {
155 return gmx::formatString("Time (%s)", c_timeUnitNames[oenv->timeUnit]);
156 }
157
output_env_get_xvgr_tlabel(const gmx_output_env_t * oenv)158 std::string output_env_get_xvgr_tlabel(const gmx_output_env_t* oenv)
159 {
160 return gmx::formatString("Time (%s)", c_timeUnitNamesForXvgr[oenv->timeUnit]);
161 }
162
output_env_get_time_factor(const gmx_output_env_t * oenv)163 real output_env_get_time_factor(const gmx_output_env_t* oenv)
164 {
165 return c_picosecondsInTimeUnit[oenv->timeUnit];
166 }
167
output_env_get_time_invfactor(const gmx_output_env_t * oenv)168 real output_env_get_time_invfactor(const gmx_output_env_t* oenv)
169 {
170 return c_timeUnitsInPicoseconds[oenv->timeUnit];
171 }
172
output_env_conv_time(const gmx_output_env_t * oenv,real time)173 real output_env_conv_time(const gmx_output_env_t* oenv, real time)
174 {
175 return time * c_picosecondsInTimeUnit[oenv->timeUnit];
176 }
177
output_env_conv_times(const gmx_output_env_t * oenv,int n,real * time)178 void output_env_conv_times(const gmx_output_env_t* oenv, int n, real* time)
179 {
180 int i;
181 double fact = c_picosecondsInTimeUnit[oenv->timeUnit];
182
183 if (fact != 1.)
184 {
185 for (i = 0; i < n; i++)
186 {
187 time[i] *= fact;
188 }
189 }
190 }
191
output_env_get_view(const gmx_output_env_t * oenv)192 gmx_bool output_env_get_view(const gmx_output_env_t* oenv)
193 {
194 return oenv->view;
195 }
196
output_env_get_xvg_format(const gmx_output_env_t * oenv)197 XvgFormat output_env_get_xvg_format(const gmx_output_env_t* oenv)
198 {
199 return oenv->xvgFormat;
200 }
201
output_env_get_program_display_name(const gmx_output_env_t * oenv)202 const char* output_env_get_program_display_name(const gmx_output_env_t* oenv)
203 {
204 const char* displayName = nullptr;
205
206 try
207 {
208 displayName = oenv->programContext.displayName();
209 }
210 GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR
211
212 return displayName;
213 }
214
output_env_get_program_context(const gmx_output_env_t * oenv)215 const gmx::IProgramContext& output_env_get_program_context(const gmx_output_env_t* oenv)
216 {
217 return oenv->programContext;
218 }
219